From 579d90363be772ba87c0f7f49d182be7a9f64822 Mon Sep 17 00:00:00 2001 From: Simon Billinge Date: Wed, 24 Jan 2024 18:00:47 -0500 Subject: [PATCH 001/102] updating setup and conda-recipe with 3.11 support --- conda-recipe/conda_build_config.yaml | 1 + setup.py | 3 ++- 2 files changed, 3 insertions(+), 1 deletion(-) diff --git a/conda-recipe/conda_build_config.yaml b/conda-recipe/conda_build_config.yaml index 1cf4f5ee..c933d898 100644 --- a/conda-recipe/conda_build_config.yaml +++ b/conda-recipe/conda_build_config.yaml @@ -1,4 +1,5 @@ python: + - 3.11 - 3.10 - 3.9 - 3.8 diff --git a/setup.py b/setup.py index a23580d2..ed3bb262 100755 --- a/setup.py +++ b/setup.py @@ -15,7 +15,7 @@ # Use this version when git data are not available, like in git zip archive. # Update when tagging a new release. -FALLBACK_VERSION = '2.0.3' +FALLBACK_VERSION = '2.0.4' # determine if we run with Python 3. PY3 = (sys.version_info[0] == 3) @@ -146,6 +146,7 @@ def dirglob(d, *patterns): 'Programming Language :: Python :: 3.8', 'Programming Language :: Python :: 3.9', 'Programming Language :: Python :: 3.10', + 'Programming Language :: Python :: 3.10', 'Topic :: Scientific/Engineering :: Chemistry', 'Topic :: Scientific/Engineering :: Physics', ], From 138d7c52a8f593ef85689d7123a20ec78c2f1758 Mon Sep 17 00:00:00 2001 From: Simon Billinge Date: Wed, 24 Jan 2024 18:20:25 -0500 Subject: [PATCH 002/102] setting up changelog infrastructure to be handled by rever --- CHANGELOG.md | 26 -------------------------- news/TEMPLATE.rst | 23 +++++++++++++++++++++++ news/gui311cf.rst | 23 +++++++++++++++++++++++ rever.xsh | 9 +++++++++ 4 files changed, 55 insertions(+), 26 deletions(-) delete mode 100644 CHANGELOG.md create mode 100644 news/TEMPLATE.rst create mode 100644 news/gui311cf.rst diff --git a/CHANGELOG.md b/CHANGELOG.md deleted file mode 100644 index 2fa2fcf2..00000000 --- a/CHANGELOG.md +++ /dev/null @@ -1,26 +0,0 @@ -# Release notes - -Notable differences from version 1.1.2. - -## Version 2.0.3 – 2023-05-18 - -### Added - -- Support for Python 3.8, 3.9. -- Use `.ddp3` instead of `.ddp` to store project files. - -### Changed - -- Update wxpython to 4.1.1 and remove incompatible align flags. -- Update configparser use strict as False. -- Update tutorial project files for py3. - -### Deprecated - -### Removed - -### Fixed - -- Incompatible conversion between bytes and str from py2 to py3. -- The `listCtrlFiles.InsertItem` error in windows. -- Make the string parser in doping series working. diff --git a/news/TEMPLATE.rst b/news/TEMPLATE.rst new file mode 100644 index 00000000..790d30b1 --- /dev/null +++ b/news/TEMPLATE.rst @@ -0,0 +1,23 @@ +**Added:** + +* + +**Changed:** + +* + +**Deprecated:** + +* + +**Removed:** + +* + +**Fixed:** + +* + +**Security:** + +* diff --git a/news/gui311cf.rst b/news/gui311cf.rst new file mode 100644 index 00000000..d4076f39 --- /dev/null +++ b/news/gui311cf.rst @@ -0,0 +1,23 @@ +**Added:** + +* support for python 3.11 + +**Changed:** + +* + +**Deprecated:** + +* + +**Removed:** + +* + +**Fixed:** + +* NameError wx not found bug on resizing table cell + +**Security:** + +* diff --git a/rever.xsh b/rever.xsh index 7618ba4a..928a834a 100644 --- a/rever.xsh +++ b/rever.xsh @@ -1,11 +1,20 @@ $PROJECT = 'diffpy.pdfgui' $ACTIVITIES = [ + 'version_bump', + 'changelog', 'tag', # Creates a tag for the new version number 'push_tag', # Pushes the tag up to the $TAG_REMOTE 'pypi', # Sends the package to pypi 'ghrelease' # Creates a Github release entry for the new tag ] +$VERSION_BUMP_PATTERNS = [ + ('regolith/__init__.py', '__version__\s*=.*', "__version__ = '$VERSION'"), + ('setup.py', 'version\s*=.*,', "version='$VERSION',") + ] +$CHANGELOG_FILENAME = 'CHANGELOG.rst' +$CHANGELOG_IGNORE = ['TEMPLATE.rst'] $PUSH_TAG_REMOTE = 'git@github.com:diffpy/diffpy.pdfgui.git' # Repo to push tags to + $GITHUB_ORG = 'diffpy' # Github org for Github releases and conda-forge $GITHUB_REPO = 'diffpy.pdfgui' # Github repo for Github releases and conda-forge $GHRELEASE_PREPEND = """See [CHANGELOG.md](CHANGELOG.md) for detailed release notes. From df9767aee008bec8da7d4295f8f9b1d1fa872eb4 Mon Sep 17 00:00:00 2001 From: Simon Billinge Date: Wed, 24 Jan 2024 18:38:49 -0500 Subject: [PATCH 003/102] removed __version from __init__.py in version bump activity --- rever.xsh | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/rever.xsh b/rever.xsh index 928a834a..ef733b59 100644 --- a/rever.xsh +++ b/rever.xsh @@ -8,7 +8,7 @@ $ACTIVITIES = [ 'ghrelease' # Creates a Github release entry for the new tag ] $VERSION_BUMP_PATTERNS = [ - ('regolith/__init__.py', '__version__\s*=.*', "__version__ = '$VERSION'"), + ('__version__\s*=.*', "__version__ = '$VERSION'"), ('setup.py', 'version\s*=.*,', "version='$VERSION',") ] $CHANGELOG_FILENAME = 'CHANGELOG.rst' From 6adec16e2adc88b07fd8819ab3cced2368104f7d Mon Sep 17 00:00:00 2001 From: Simon Billinge Date: Wed, 24 Jan 2024 18:40:39 -0500 Subject: [PATCH 004/102] try again to get rever to do version bump --- rever.xsh | 1 - 1 file changed, 1 deletion(-) diff --git a/rever.xsh b/rever.xsh index ef733b59..523abe81 100644 --- a/rever.xsh +++ b/rever.xsh @@ -8,7 +8,6 @@ $ACTIVITIES = [ 'ghrelease' # Creates a Github release entry for the new tag ] $VERSION_BUMP_PATTERNS = [ - ('__version__\s*=.*', "__version__ = '$VERSION'"), ('setup.py', 'version\s*=.*,', "version='$VERSION',") ] $CHANGELOG_FILENAME = 'CHANGELOG.rst' From 89e76e7bb899147c228d991d902c3a039e317c0b Mon Sep 17 00:00:00 2001 From: Simon Billinge Date: Wed, 24 Jan 2024 23:40:56 +0000 Subject: [PATCH 005/102] bumped version to 3.0.5 --- setup.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/setup.py b/setup.py index ed3bb262..5c60ca72 100755 --- a/setup.py +++ b/setup.py @@ -93,7 +93,7 @@ def dirglob(d, *patterns): # define distribution setup_args = dict( name = 'diffpy.pdfgui', - version = versiondata.get('DEFAULT', 'version'), + version='3.0.5', packages = find_packages(os.path.join(MYDIR, 'src')), package_dir = {'' : 'src'}, include_package_data = True, From d8e48f23c1d6e6626ee7da51d5c77afe20a078c7 Mon Sep 17 00:00:00 2001 From: Simon Billinge Date: Wed, 24 Jan 2024 18:48:00 -0500 Subject: [PATCH 006/102] changelog to rst --- CHANGELOG.rst | 29 +++++++++++++++++++++++++++++ 1 file changed, 29 insertions(+) create mode 100644 CHANGELOG.rst diff --git a/CHANGELOG.rst b/CHANGELOG.rst new file mode 100644 index 00000000..fbbe3202 --- /dev/null +++ b/CHANGELOG.rst @@ -0,0 +1,29 @@ +========================= +Diffpy.pdfgui Change Log +========================= + +.. current developments + + +Version 2.0.3 – 2023-05-18 +========================== +**Added** + +* Support for Python 3.8, 3.9. +* Use `.ddp3` instead of `.ddp` to store project files. + +**Changed** + +* Update wxpython to 4.1.1 and remove incompatible align flags. +* Update configparser use strict as False. +* Update tutorial project files for py3. + +**Deprecated** + +**Removed** + +**Fixed** + +- Incompatible conversion between bytes and str from py2 to py3. +- The `listCtrlFiles.InsertItem` error in windows. +- Make the string parser in doping series working. From 84234ffe4cfa6959c2329bc9eb3914fb77477a86 Mon Sep 17 00:00:00 2001 From: Simon Billinge Date: Wed, 24 Jan 2024 23:49:02 +0000 Subject: [PATCH 007/102] Updated CHANGELOG for 3.0.5 --- CHANGELOG.rst | 5 +++++ news/gui311cf.rst | 23 ----------------------- 2 files changed, 5 insertions(+), 23 deletions(-) delete mode 100644 news/gui311cf.rst diff --git a/CHANGELOG.rst b/CHANGELOG.rst index fbbe3202..fc5d6241 100644 --- a/CHANGELOG.rst +++ b/CHANGELOG.rst @@ -4,6 +4,11 @@ Diffpy.pdfgui Change Log .. current developments +v3.0.5 +==================== + + + Version 2.0.3 – 2023-05-18 ========================== diff --git a/news/gui311cf.rst b/news/gui311cf.rst deleted file mode 100644 index d4076f39..00000000 --- a/news/gui311cf.rst +++ /dev/null @@ -1,23 +0,0 @@ -**Added:** - -* support for python 3.11 - -**Changed:** - -* - -**Deprecated:** - -* - -**Removed:** - -* - -**Fixed:** - -* NameError wx not found bug on resizing table cell - -**Security:** - -* From fafdf0f4e1631c16efa4f0cc1c0af1bfb0454954 Mon Sep 17 00:00:00 2001 From: Caden Myers Date: Tue, 16 Jul 2024 12:40:11 -0400 Subject: [PATCH 008/102] black edits --- conda-recipe/expandpdfguibase.py | 8 +- conda-recipe/run_test.py | 1 + setup.py | 151 ++-- src/diffpy/__init__.py | 1 + src/diffpy/pdfgui/__init__.py | 4 +- src/diffpy/pdfgui/applications/pdfgui.py | 27 +- src/diffpy/pdfgui/control/calculation.py | 169 ++-- src/diffpy/pdfgui/control/constraint.py | 47 +- src/diffpy/pdfgui/control/controlerrors.py | 22 +- src/diffpy/pdfgui/control/fitdataset.py | 213 +++-- src/diffpy/pdfgui/control/fitstructure.py | 276 +++--- src/diffpy/pdfgui/control/fitting.py | 184 ++-- src/diffpy/pdfgui/control/organizer.py | 63 +- src/diffpy/pdfgui/control/parameter.py | 36 +- src/diffpy/pdfgui/control/pdfcomponent.py | 5 +- src/diffpy/pdfgui/control/pdfdataset.py | 144 +-- src/diffpy/pdfgui/control/pdfguicontrol.py | 111 +-- src/diffpy/pdfgui/control/pdfguimacros.py | 125 ++- src/diffpy/pdfgui/control/pdflist.py | 7 +- src/diffpy/pdfgui/control/pdfstructure.py | 69 +- src/diffpy/pdfgui/control/plotter.py | 308 ++++--- src/diffpy/pdfgui/control/structureviewer.py | 55 +- .../pdfgui/doc/manual/extractEquations.py | 58 +- src/diffpy/pdfgui/doc/manual/fixHTMLCode.py | 12 +- .../doc/tutorial/tui_mno_bond_lengths.py | 42 +- src/diffpy/pdfgui/gui/aboutdialog.py | 93 +- src/diffpy/pdfgui/gui/adddatapanel.py | 65 +- src/diffpy/pdfgui/gui/addphasepanel.py | 91 +- src/diffpy/pdfgui/gui/blankpanel.py | 3 + src/diffpy/pdfgui/gui/bondangledialog.py | 48 +- src/diffpy/pdfgui/gui/bondlengthdialog.py | 27 +- src/diffpy/pdfgui/gui/calculationpanel.py | 128 ++- .../pdfgui/gui/datasetconfigurepanel.py | 212 +++-- .../pdfgui/gui/datasetconstraintpanel.py | 52 +- src/diffpy/pdfgui/gui/datasetpanel.py | 15 +- src/diffpy/pdfgui/gui/datasetresultspanel.py | 54 +- src/diffpy/pdfgui/gui/debugoptions.py | 17 +- src/diffpy/pdfgui/gui/dopingseriespanel.py | 113 ++- src/diffpy/pdfgui/gui/errorreportdialog.py | 53 +- .../gui/errorreportdialog_control_fix.py | 23 +- src/diffpy/pdfgui/gui/errorwrapper.py | 19 +- src/diffpy/pdfgui/gui/extendedplotframe.py | 220 +++-- src/diffpy/pdfgui/gui/fitnotebookpanel.py | 11 +- src/diffpy/pdfgui/gui/fittree.py | 197 ++-- src/diffpy/pdfgui/gui/insertrowsdialog.py | 11 +- src/diffpy/pdfgui/gui/journalpanel.py | 23 +- src/diffpy/pdfgui/gui/main.py | 5 + src/diffpy/pdfgui/gui/mainframe.py | 849 +++++++++++------- src/diffpy/pdfgui/gui/outputpanel.py | 16 +- src/diffpy/pdfgui/gui/paneltest.py | 24 +- src/diffpy/pdfgui/gui/parameterspanel.py | 165 ++-- src/diffpy/pdfgui/gui/pdfguiglobals.py | 18 +- src/diffpy/pdfgui/gui/pdfpanel.py | 10 +- src/diffpy/pdfgui/gui/phaseconfigurepanel.py | 344 ++++--- .../pdfgui/gui/phaseconstraintspanel.py | 288 ++++-- src/diffpy/pdfgui/gui/phasenotebookpanel.py | 42 +- src/diffpy/pdfgui/gui/phasepanelutils.py | 141 +-- src/diffpy/pdfgui/gui/phaseresultspanel.py | 111 ++- src/diffpy/pdfgui/gui/plotpanel.py | 83 +- src/diffpy/pdfgui/gui/preferencespanel.py | 62 +- src/diffpy/pdfgui/gui/resultspanel.py | 30 +- src/diffpy/pdfgui/gui/rseriespanel.py | 73 +- src/diffpy/pdfgui/gui/sgconstraindialog.py | 51 +- src/diffpy/pdfgui/gui/sgstructuredialog.py | 69 +- src/diffpy/pdfgui/gui/supercelldialog.py | 12 +- .../pdfgui/gui/temperatureseriespanel.py | 117 ++- src/diffpy/pdfgui/gui/tooltips.py | 244 +++-- src/diffpy/pdfgui/gui/welcomepanel.py | 11 +- .../gui/wxextensions/autowidthlabelsgrid.py | 19 +- .../pdfgui/gui/wxextensions/listctrls.py | 66 +- .../pdfgui/gui/wxextensions/paneldialog.py | 6 +- .../pdfgui/gui/wxextensions/textctrlutils.py | 1 + .../pdfgui/gui/wxextensions/validators.py | 8 +- src/diffpy/pdfgui/gui/wxextensions/wx12.py | 19 +- src/diffpy/pdfgui/tests/__init__.py | 31 +- src/diffpy/pdfgui/tests/debug.py | 5 +- src/diffpy/pdfgui/tests/run.py | 5 +- src/diffpy/pdfgui/tests/rundeps.py | 3 +- .../pdfgui/tests/showphasenotebookpanel.py | 10 +- src/diffpy/pdfgui/tests/testaboutdialog.py | 17 +- src/diffpy/pdfgui/tests/testcalculation.py | 43 +- src/diffpy/pdfgui/tests/testconstraint.py | 40 +- src/diffpy/pdfgui/tests/testdatasetpanels.py | 20 +- .../pdfgui/tests/testdopingseriespanel.py | 10 +- .../pdfgui/tests/testextendedplotframe.py | 24 +- src/diffpy/pdfgui/tests/testfitdataset.py | 235 ++--- src/diffpy/pdfgui/tests/testfitstructure.py | 331 ++++--- .../pdfgui/tests/testinsertrowsdialog.py | 6 +- src/diffpy/pdfgui/tests/testloadproject.py | 33 +- src/diffpy/pdfgui/tests/testmainframe.py | 8 +- src/diffpy/pdfgui/tests/testparameter.py | 9 +- .../pdfgui/tests/testparameterspanel.py | 19 +- src/diffpy/pdfgui/tests/testpdfdataset.py | 70 +- src/diffpy/pdfgui/tests/testpdfguicontrol.py | 7 +- src/diffpy/pdfgui/tests/testpdfstructure.py | 113 ++- .../pdfgui/tests/testphaseconfigurepanel.py | 11 +- .../pdfgui/tests/teststructureviewer.py | 59 +- .../tests/testtemperatureseriespanel.py | 10 +- src/diffpy/pdfgui/tests/testutils.py | 34 +- src/diffpy/pdfgui/tui.py | 13 +- src/diffpy/pdfgui/utils.py | 35 +- src/diffpy/pdfgui/version.py | 24 +- 102 files changed, 4568 insertions(+), 3154 deletions(-) diff --git a/conda-recipe/expandpdfguibase.py b/conda-recipe/expandpdfguibase.py index 66ac9844..e97614d1 100644 --- a/conda-recipe/expandpdfguibase.py +++ b/conda-recipe/expandpdfguibase.py @@ -3,13 +3,13 @@ import sys from pkg_resources import Requirement, resource_filename -pkg = Requirement.parse('diffpy.pdfgui') -PDFGUIPATH = resource_filename(pkg, '') +pkg = Requirement.parse("diffpy.pdfgui") +PDFGUIPATH = resource_filename(pkg, "") assert PDFGUIPATH.lower().startswith(sys.prefix.lower()) -PDFGUIBASE = PDFGUIPATH[len(sys.prefix):].replace('\\', '/').strip('/') +PDFGUIBASE = PDFGUIPATH[len(sys.prefix) :].replace("\\", "/").strip("/") if __name__ == "__main__": with open(sys.argv[1]) as fp: content = fp.read() - output = content.replace('@PDFGUIBASE@', PDFGUIBASE) + output = content.replace("@PDFGUIBASE@", PDFGUIBASE) sys.stdout.write(output) diff --git a/conda-recipe/run_test.py b/conda-recipe/run_test.py index c8ded775..a2a69494 100644 --- a/conda-recipe/run_test.py +++ b/conda-recipe/run_test.py @@ -1,4 +1,5 @@ #!/usr/bin/env python import diffpy.pdfgui.tests + assert diffpy.pdfgui.tests.testdeps().wasSuccessful() diff --git a/setup.py b/setup.py index 5c60ca72..713b4c31 100755 --- a/setup.py +++ b/setup.py @@ -15,27 +15,29 @@ # Use this version when git data are not available, like in git zip archive. # Update when tagging a new release. -FALLBACK_VERSION = '2.0.4' +FALLBACK_VERSION = "2.0.4" # determine if we run with Python 3. -PY3 = (sys.version_info[0] == 3) +PY3 = sys.version_info[0] == 3 # versioncfgfile holds version data for git commit hash and date. # It must reside in the same directory as version.py. MYDIR = os.path.dirname(os.path.abspath(__file__)) -versioncfgfile = os.path.join(MYDIR, 'src/diffpy/pdfgui/version.cfg') -gitarchivecfgfile = os.path.join(MYDIR, '.gitarchive.cfg') +versioncfgfile = os.path.join(MYDIR, "src/diffpy/pdfgui/version.cfg") +gitarchivecfgfile = os.path.join(MYDIR, ".gitarchive.cfg") + def gitinfo(): from subprocess import Popen, PIPE + kw = dict(stdout=PIPE, cwd=MYDIR, universal_newlines=True) - proc = Popen(['git', 'describe', '--tags', '--match=v[[:digit:]]*'], **kw) + proc = Popen(["git", "describe", "--tags", "--match=v[[:digit:]]*"], **kw) desc = proc.stdout.read() - proc = Popen(['git', 'log', '-1', '--format=%H %ct %ci'], **kw) + proc = Popen(["git", "log", "-1", "--format=%H %ct %ci"], **kw) glog = proc.stdout.read() rv = {} - rv['version'] = '.post'.join(desc.strip().split('-')[:2]).lstrip('v') - rv['commit'], rv['timestamp'], rv['date'] = glog.strip().split(None, 2) + rv["version"] = ".post".join(desc.strip().split("-")[:2]).lstrip("v") + rv["commit"], rv["timestamp"], rv["date"] = glog.strip().split(None, 2) return rv @@ -44,19 +46,19 @@ def getversioncfg(): from configparser import RawConfigParser else: from ConfigParser import RawConfigParser - vd0 = dict(version=FALLBACK_VERSION, commit='', date='', timestamp=0) + vd0 = dict(version=FALLBACK_VERSION, commit="", date="", timestamp=0) # first fetch data from gitarchivecfgfile, ignore if it is unexpanded g = vd0.copy() cp0 = RawConfigParser(vd0) cp0.read(gitarchivecfgfile) - if len(cp0.get('DEFAULT', 'commit')) > 20: + if len(cp0.get("DEFAULT", "commit")) > 20: g = cp0.defaults() - mx = re.search(r'\btag: v(\d[^,]*)', g.pop('refnames')) + mx = re.search(r"\btag: v(\d[^,]*)", g.pop("refnames")) if mx: - g['version'] = mx.group(1) + g["version"] = mx.group(1) # then try to obtain version data from git. - gitdir = os.path.join(MYDIR, '.git') - if os.path.exists(gitdir) or 'GIT_DIR' in os.environ: + gitdir = os.path.join(MYDIR, ".git") + if os.path.exists(gitdir) or "GIT_DIR" in os.environ: try: g = gitinfo() except OSError: @@ -65,94 +67,97 @@ def getversioncfg(): cp = RawConfigParser() cp.read(versioncfgfile) d = cp.defaults() - rewrite = not d or (g['commit'] and ( - g['version'] != d.get('version') or g['commit'] != d.get('commit'))) + rewrite = not d or ( + g["commit"] + and (g["version"] != d.get("version") or g["commit"] != d.get("commit")) + ) if rewrite: - cp.set('DEFAULT', 'version', g['version']) - cp.set('DEFAULT', 'commit', g['commit']) - cp.set('DEFAULT', 'date', g['date']) - cp.set('DEFAULT', 'timestamp', g['timestamp']) - with open(versioncfgfile, 'w') as fp: + cp.set("DEFAULT", "version", g["version"]) + cp.set("DEFAULT", "commit", g["commit"]) + cp.set("DEFAULT", "date", g["date"]) + cp.set("DEFAULT", "timestamp", g["timestamp"]) + with open(versioncfgfile, "w") as fp: cp.write(fp) return cp + versiondata = getversioncfg() def dirglob(d, *patterns): from glob import glob + rv = [] for p in patterns: rv += glob(os.path.join(d, p)) return rv -with open(os.path.join(MYDIR, 'README.rst')) as fp: +with open(os.path.join(MYDIR, "README.rst")) as fp: long_description = fp.read() # define distribution setup_args = dict( - name = 'diffpy.pdfgui', - version='3.0.5', - packages = find_packages(os.path.join(MYDIR, 'src')), - package_dir = {'' : 'src'}, - include_package_data = True, - test_suite = 'diffpy.pdfgui.tests', - entry_points = { - 'gui_scripts': [ - 'pdfgui=diffpy.pdfgui.applications.pdfgui:main', + name="diffpy.pdfgui", + version="3.0.5", + packages=find_packages(os.path.join(MYDIR, "src")), + package_dir={"": "src"}, + include_package_data=True, + test_suite="diffpy.pdfgui.tests", + entry_points={ + "gui_scripts": [ + "pdfgui=diffpy.pdfgui.applications.pdfgui:main", ], }, - data_files = [ - ('icons', dirglob('icons', '*.png', '*.ico')), - ('doc', dirglob('doc', '*.pdf')), - ('doc/manual', dirglob('doc/manual', '*.html', '*.pdf')), - ('doc/manual/images', dirglob('doc/manual/images', '*.png')), - ('doc/tutorial', dirglob('doc/tutorial', '*')), + data_files=[ + ("icons", dirglob("icons", "*.png", "*.ico")), + ("doc", dirglob("doc", "*.pdf")), + ("doc/manual", dirglob("doc/manual", "*.html", "*.pdf")), + ("doc/manual/images", dirglob("doc/manual/images", "*.png")), + ("doc/tutorial", dirglob("doc/tutorial", "*")), ], # manual and tutorial files should not be zipped - zip_safe = False, - install_requires = [ - 'six', - 'diffpy.structure>=3', - 'diffpy.pdffit2', - 'diffpy.utils', + zip_safe=False, + install_requires=[ + "six", + "diffpy.structure>=3", + "diffpy.pdffit2", + "diffpy.utils", ], - - author = 'Simon J.L. Billinge', - author_email = 'sb2896@columbia.edu', - maintainer = 'Pavol Juhas', - maintainer_email = 'pavol.juhas@gmail.com', - url = 'https://github.com/diffpy/diffpy.pdfgui', - description = "GUI for PDF simulation and structure refinement.", - long_description = long_description, - long_description_content_type = 'text/x-rst', - license = 'BSD', - keywords = 'PDF structure refinement GUI', - classifiers = [ + author="Simon J.L. Billinge", + author_email="sb2896@columbia.edu", + maintainer="Pavol Juhas", + maintainer_email="pavol.juhas@gmail.com", + url="https://github.com/diffpy/diffpy.pdfgui", + description="GUI for PDF simulation and structure refinement.", + long_description=long_description, + long_description_content_type="text/x-rst", + license="BSD", + keywords="PDF structure refinement GUI", + classifiers=[ # List of possible values at # http://pypi.python.org/pypi?:action=list_classifiers - 'Development Status :: 5 - Production/Stable', - 'Environment :: MacOS X', - 'Environment :: Win32 (MS Windows)', - 'Environment :: X11 Applications', - 'Intended Audience :: Science/Research', - 'License :: OSI Approved :: BSD License', - 'Operating System :: MacOS', - 'Operating System :: Microsoft :: Windows', - 'Operating System :: POSIX', - 'Programming Language :: Python :: 2.7', - 'Programming Language :: Python :: 3.7', - 'Programming Language :: Python :: 3.8', - 'Programming Language :: Python :: 3.9', - 'Programming Language :: Python :: 3.10', - 'Programming Language :: Python :: 3.10', - 'Topic :: Scientific/Engineering :: Chemistry', - 'Topic :: Scientific/Engineering :: Physics', + "Development Status :: 5 - Production/Stable", + "Environment :: MacOS X", + "Environment :: Win32 (MS Windows)", + "Environment :: X11 Applications", + "Intended Audience :: Science/Research", + "License :: OSI Approved :: BSD License", + "Operating System :: MacOS", + "Operating System :: Microsoft :: Windows", + "Operating System :: POSIX", + "Programming Language :: Python :: 2.7", + "Programming Language :: Python :: 3.7", + "Programming Language :: Python :: 3.8", + "Programming Language :: Python :: 3.9", + "Programming Language :: Python :: 3.10", + "Programming Language :: Python :: 3.10", + "Topic :: Scientific/Engineering :: Chemistry", + "Topic :: Scientific/Engineering :: Physics", ], ) -if __name__ == '__main__': +if __name__ == "__main__": setup(**setup_args) # End of file diff --git a/src/diffpy/__init__.py b/src/diffpy/__init__.py index fd655e96..50128bcc 100644 --- a/src/diffpy/__init__.py +++ b/src/diffpy/__init__.py @@ -20,6 +20,7 @@ from pkgutil import extend_path + __path__ = extend_path(__path__, __name__) diff --git a/src/diffpy/pdfgui/__init__.py b/src/diffpy/pdfgui/__init__.py index 1c95e37f..c12002ca 100644 --- a/src/diffpy/pdfgui/__init__.py +++ b/src/diffpy/pdfgui/__init__.py @@ -13,9 +13,9 @@ # ############################################################################## -'''Constants: +"""Constants: __version__ -- full version of this PDFgui release -''' +""" from diffpy.pdfgui.version import __version__ diff --git a/src/diffpy/pdfgui/applications/pdfgui.py b/src/diffpy/pdfgui/applications/pdfgui.py index 73f53967..b6bace7c 100755 --- a/src/diffpy/pdfgui/applications/pdfgui.py +++ b/src/diffpy/pdfgui/applications/pdfgui.py @@ -40,8 +40,7 @@ def usage(): - """Show usage info. - """ + """Show usage info.""" myname = os.path.basename(sys.argv[0]) msg = __doc__.replace("pdfgui", myname) print(msg) @@ -50,12 +49,13 @@ def usage(): def version(): from diffpy.pdfgui import __version__ + print("PDFgui", __version__) return def processArguments(argv1): - '''Process command line arguments and store results in pdfguiglobals. + """Process command line arguments and store results in pdfguiglobals. This method updates cmdopts, cmdargs and dbopts attributes in the pdfguiglobals module. @@ -66,13 +66,13 @@ def processArguments(argv1): Raises GetoptError for invalid options. Raises ValueError for more than one project file arguments or when project is not a valid file. - ''' + """ from diffpy.pdfgui.gui import pdfguiglobals + dbopts = pdfguiglobals.dbopts - dboptions = [('db-' + o[0]) for o in dbopts.alldebugoptions] + dboptions = [("db-" + o[0]) for o in dbopts.alldebugoptions] # default parameters - opts, args = getopt.gnu_getopt(sys.argv[1:], "hV", - ["help", "version"] + dboptions) + opts, args = getopt.gnu_getopt(sys.argv[1:], "hV", ["help", "version"] + dboptions) # process options proceed = True for o, a in opts: @@ -82,13 +82,14 @@ def processArguments(argv1): elif o in ("-V", "--version"): version() proceed = False - elif o.startswith('--') and o[2:] in dboptions: + elif o.startswith("--") and o[2:] in dboptions: # strip "--db-" dbo = o[5:] setattr(dbopts, dbo, True) pdfguiglobals.cmdopts = opts # bail-out here if options contain --help or --version - if not proceed: return False + if not proceed: + return False # otherwise continue checking arguments if len(args) == 1 and not os.path.isfile(args[0]): emsg = "Project file %s does not exist." % args[0] @@ -102,8 +103,7 @@ def processArguments(argv1): def main(): - '''Main entry point to PDFgui. - ''' + """Main entry point to PDFgui.""" # process arguments proceed = False try: @@ -112,12 +112,15 @@ def main(): print(err, file=sys.stderr) sys.exit(1) # bail out when no gui is needed - if not proceed: sys.exit() + if not proceed: + sys.exit() # initialize gui import diffpy.pdfgui.gui.main as guimain + # Catch control errors, that may happen during project # loading, before the GUI gets running from diffpy.pdfgui.control.controlerrors import ControlError + try: guimain.main() except ControlError as err: diff --git a/src/diffpy/pdfgui/control/calculation.py b/src/diffpy/pdfgui/control/calculation.py index 4417be2b..0bd6d6c9 100644 --- a/src/diffpy/pdfgui/control/calculation.py +++ b/src/diffpy/pdfgui/control/calculation.py @@ -62,7 +62,7 @@ def __init__(self, name): self.setRGrid(rmin=0.1, rstep=0.01, rmax=10.0) self.rcalc = [] self.Gcalc = [] - self.stype = 'X' + self.stype = "X" # user must specify qmax to get termination ripples self.qmax = 0.0 self.qdamp = 0.001 @@ -78,7 +78,6 @@ def _getStrId(self): """ return "c_" + self.name - def setRGrid(self, rmin=None, rstep=None, rmax=None): """Change specified r-grid parameters (rmin, rstep, rmax). Adjust rmax for integer number of steps. @@ -90,9 +89,12 @@ def setRGrid(self, rmin=None, rstep=None, rmax=None): No return value. Raise ControlValueError for invalid range specification. """ - if rmin is None: rmin = self.rmin - if rstep is None: rstep = self.rstep - if rmax is None: rmax = self.rmax + if rmin is None: + rmin = self.rmin + if rstep is None: + rstep = self.rstep + if rmax is None: + rmax = self.rmax rstep = float(rstep) # check if arguments are valid if not rmin > 0: @@ -105,22 +107,26 @@ def setRGrid(self, rmin=None, rstep=None, rmax=None): emsg = "Invalid value of rstep, rstep must be positive." raise ControlValueError(emsg) # find number of r bins - nbins = int( math.ceil( (rmax - rmin)/rstep ) ) + nbins = int(math.ceil((rmax - rmin) / rstep)) # check for overshot due to round-off epsilonr = 1.0e-8 * rstep - deltarmax = abs(rmin + (nbins - 1)*rstep - rmax) + deltarmax = abs(rmin + (nbins - 1) * rstep - rmax) if nbins > 1 and deltarmax < epsilonr: nbins -= 1 # All went well, let us go ahead and set the attributes. self.rmin = rmin self.rstep = rstep - self.rmax = rmin + nbins*rstep + self.rmax = rmin + nbins * rstep self.rlen = nbins + 1 return def start(self): """entry function for calculation""" - from diffpy.pdfgui.control.fitting import getEngineExceptions,handleEngineException + from diffpy.pdfgui.control.fitting import ( + getEngineExceptions, + handleEngineException, + ) + try: self.calculate() except getEngineExceptions() as error: @@ -135,8 +141,7 @@ def start(self): return def calculate(self): - """do the real calculation - """ + """do the real calculation""" # clean up old results self.rcalc = [] self.Gcalc = [] @@ -148,19 +153,19 @@ def calculate(self): # make sure parameters are initialized self.owner.updateParameters() from diffpy.pdffit2 import PdfFit + server = PdfFit() # structure needs to be read before dataset allocation for struc in self.owner.strucs: - server.read_struct_string(struc.writeStr('pdffit')) - for key,var in struc.constraints.items(): + server.read_struct_string(struc.writeStr("pdffit")) + for key, var in struc.constraints.items(): server.constrain(key, var.formula) # set up dataset - server.alloc(self.stype, self.qmax, self.qdamp, - self.rmin, self.rmax, self.rlen) - server.setvar('qbroad', self.qbroad) - server.setvar('dscale', self.dscale) + server.alloc(self.stype, self.qmax, self.qdamp, self.rmin, self.rmax, self.rlen) + server.setvar("qbroad", self.qbroad) + server.setvar("dscale", self.dscale) # phase related variables # pair selection applies to current dataset, @@ -168,13 +173,13 @@ def calculate(self): for phaseidx0, struc in enumerate(self.owner.strucs): phaseidx1 = phaseidx0 + 1 server.setphase(phaseidx1) - server.setvar('pscale', struc.getvar('pscale')) - server.setvar('spdiameter', struc.getvar('spdiameter')) + server.setvar("pscale", struc.getvar("pscale")) + server.setvar("spdiameter", struc.getvar("spdiameter")) struc.applyPairSelection(server, phaseidx1) # set up parameters for index, par in self.owner.parameters.items(): - server.setpar(index, par.initialValue()) # info[0] = init value + server.setpar(index, par.initialValue()) # info[0] = init value # fix if fixed. Note: all parameters are free after server.reset(). if par.fixed: server.fixpar(index) @@ -194,7 +199,7 @@ def write(self, filename): No return value. """ txt = self.writeStr() - f = open( filename, 'w' ) + f = open(filename, "w") f.write(txt) f.close() return @@ -206,39 +211,43 @@ def writeStr(self): """ import time from getpass import getuser + lines = [] # write metadata - lines.extend([ - 'History written: ' + time.ctime(), - 'produced by ' + getuser(), - '##### PDFgui calculation' ]) + lines.extend( + [ + "History written: " + time.ctime(), + "produced by " + getuser(), + "##### PDFgui calculation", + ] + ) # stype - if self.stype == 'X': - lines.append('stype=X x-ray scattering') - elif self.stype == 'N': - lines.append('stype=N neutron scattering') + if self.stype == "X": + lines.append("stype=X x-ray scattering") + elif self.stype == "N": + lines.append("stype=N neutron scattering") # dscale if self.dscale: - lines.append('dscale=%g' % self.dscale) + lines.append("dscale=%g" % self.dscale) # qmax if self.qmax == 0: - qmax_line = 'qmax=0 correction not applied' + qmax_line = "qmax=0 correction not applied" else: - qmax_line = 'qmax=%.2f' % self.qmax + qmax_line = "qmax=%.2f" % self.qmax lines.append(qmax_line) # qdamp if isinstance(self.qdamp, float): - lines.append('qdamp=%g' % self.qdamp) + lines.append("qdamp=%g" % self.qdamp) # qbroad if self.qbroad: - lines.append('qbroad=%g' % self.qbroad) + lines.append("qbroad=%g" % self.qbroad) # write data: - lines.append('##### start data') - lines.append('#L r(A) G(r)') + lines.append("##### start data") + lines.append("#L r(A) G(r)") for i in range(len(self.rcalc)): - lines.append( '%g %g' % (self.rcalc[i], self.Gcalc[i]) ) + lines.append("%g %g" % (self.rcalc[i], self.Gcalc[i])) # lines are ready here - datastring = '\n'.join(lines) + '\n' + datastring = "\n".join(lines) + "\n" return datastring def load(self, z, subpath): @@ -249,19 +258,19 @@ def load(self, z, subpath): returns a tree of internal hierachy """ - config = pickle_loads(z.read(subpath + 'config')) - self.rmin = config['rmin'] - self.rstep = config['rstep'] - self.rmax = config['rmax'] - self.rlen = config['rlen'] - self.rcalc = config['rcalc'] - self.Gcalc = config['Gcalc'] - self.stype = config['stype'] - self.qmax = config['qmax'] - self.qdamp = config.get('qdamp', config.get('qsig')) - self.qbroad = config.get('qbroad', config.get('qalp', 0.0)) - self.spdiameter = config.get('spdiameter') - self.dscale = config['dscale'] + config = pickle_loads(z.read(subpath + "config")) + self.rmin = config["rmin"] + self.rstep = config["rstep"] + self.rmax = config["rmax"] + self.rlen = config["rlen"] + self.rcalc = config["rcalc"] + self.Gcalc = config["Gcalc"] + self.stype = config["stype"] + self.qmax = config["qmax"] + self.qdamp = config.get("qdamp", config.get("qsig")) + self.qbroad = config.get("qbroad", config.get("qalp", 0.0)) + self.spdiameter = config.get("spdiameter") + self.dscale = config["dscale"] return def save(self, z, subpath): @@ -271,19 +280,19 @@ def save(self, z, subpath): subpath -- path to its own storage within project file """ config = { - 'rmin' : self.rmin, - 'rstep' : self.rstep, - 'rmax' : self.rmax, - 'rlen' : self.rlen, - 'rcalc' : self.rcalc, - 'Gcalc' : self.Gcalc, - 'stype' : self.stype, - 'qmax' : self.qmax, - 'qdamp' : self.qdamp, - 'qbroad' : self.qbroad, - 'dscale' : self.dscale, + "rmin": self.rmin, + "rstep": self.rstep, + "rmax": self.rmax, + "rlen": self.rlen, + "rcalc": self.rcalc, + "Gcalc": self.Gcalc, + "stype": self.stype, + "qmax": self.qmax, + "qdamp": self.qdamp, + "qbroad": self.qbroad, + "dscale": self.dscale, } - z.writestr(subpath + 'config', safeCPickleDumps(config)) + z.writestr(subpath + "config", safeCPickleDumps(config)) return def copy(self, other=None): @@ -298,10 +307,20 @@ def copy(self, other=None): # rcalc and Gcalc may be assigned, they get replaced by new lists # after every calculation - assign_attributes = ( 'rmin', 'rstep', 'rmax', 'rlen', - 'rcalc', 'Gcalc', 'stype', 'qmax', 'qdamp', - 'qbroad', 'dscale', ) - copy_attributes = ( ) + assign_attributes = ( + "rmin", + "rstep", + "rmax", + "rlen", + "rcalc", + "Gcalc", + "stype", + "qmax", + "qdamp", + "qbroad", + "dscale", + ) + copy_attributes = () for a in assign_attributes: setattr(other, a, getattr(self, a)) for a in copy_attributes: @@ -313,14 +332,18 @@ def getYNames(self): returns a name str list """ - return ['Gcalc',] + return [ + "Gcalc", + ] def getXNames(self): """get names of data item which can be plotted as x returns a name str list """ - return ['r', ] + return [ + "r", + ] def getData(self, dataname, step=None): """get Calculation data member @@ -330,14 +353,13 @@ def getData(self, dataname, step=None): returns data object, be it a single number, a list, or a list of list """ - if dataname not in ['rcalc', 'Gcalc']: + if dataname not in ["rcalc", "Gcalc"]: emsg = "%s is not valid dataname" % dataname raise ControlKeyError(emsg) return self.__dict__[dataname] def getMetaDataNames(self): - """return all applicable meta data names - """ + """return all applicable meta data names""" # FIXME: Currently we haven't thought about this return [] @@ -349,10 +371,11 @@ def getMetaData(self, name): """ return None + # End of class Calculation # simple test code if __name__ == "__main__": - Calculation('name') + Calculation("name") # End of file diff --git a/src/diffpy/pdfgui/control/constraint.py b/src/diffpy/pdfgui/control/constraint.py index f1cee832..1ba0487f 100644 --- a/src/diffpy/pdfgui/control/constraint.py +++ b/src/diffpy/pdfgui/control/constraint.py @@ -22,6 +22,7 @@ from diffpy.pdfgui.control.controlerrors import ControlSyntaxError + class Constraint: """Constraint --> storage and check of a single constraint equation @@ -47,9 +48,9 @@ def __init__(self, formula, value=None): """ # initialize private members firsts self.__lhs = None - self.parguess = { } + self.parguess = {} # initialize formula member avoid __setattr__ - self.__dict__['formula'] = 'None' + self.__dict__["formula"] = "None" # formula should be assigned as a last one self.formula = formula if value is not None: @@ -73,8 +74,8 @@ def lambdaFormula(self): returns lambda function """ - expr = re.sub(r'@(\d*)', r'p[\1]', self.formula) - f = eval('lambda p:' + expr, vars(math)) + expr = re.sub(r"@(\d*)", r"p[\1]", self.formula) + f = eval("lambda p:" + expr, vars(math)) return f def guess(self, value): @@ -97,29 +98,28 @@ def guess(self, value): # check if fncp is linear with eps precision try: eps = 1.0e-8 - lo, hi = 1.0 - eps , 1.0 + eps - k, = self.parguess.keys() - y = [ fncp({k : 0.25}), fncp({k : 0.5}), fncp({k : 0.75}) ] - dy = [ y[1] - y[0], y[2] - y[1] ] - ady = [ abs(z) for z in dy ] - if lo*ady[0] <= ady[1] <= hi*ady[0] and dy[0]!=0.0: - a = 4*dy[0] - b = y[1] - 0.5*a - self.parguess[k] = (value-b)/a + lo, hi = 1.0 - eps, 1.0 + eps + (k,) = self.parguess.keys() + y = [fncp({k: 0.25}), fncp({k: 0.5}), fncp({k: 0.75})] + dy = [y[1] - y[0], y[2] - y[1]] + ady = [abs(z) for z in dy] + if lo * ady[0] <= ady[1] <= hi * ady[0] and dy[0] != 0.0: + a = 4 * dy[0] + b = y[1] - 0.5 * a + self.parguess[k] = (value - b) / a except (ValueError, ZeroDivisionError): pass return dict(self.parguess) def __setattr__(self, name, value): - """check math and update parguess when formula is assigned - """ + """check math and update parguess when formula is assigned""" if name != "formula": self.__dict__[name] = value return # here we are assigning to formula # first we need to check it it is valid newformula = value - pars = re.findall(r'@\d+', newformula) + pars = re.findall(r"@\d+", newformula) # require at least one parameter in the formula if len(pars) == 0: message = "No parameter in formula '%s'" % newformula @@ -127,25 +127,26 @@ def __setattr__(self, name, value): try: # this raises ControlSyntaxError if newformula is invalid # define fncx in math module namespace - fncx = eval('lambda x:' + - re.sub(r'@\d+', 'x', newformula), vars(math)) + fncx = eval("lambda x:" + re.sub(r"@\d+", "x", newformula), vars(math)) # check if fncx(0.25) is float fncx(0.25) + 0.0 except (ValueError, SyntaxError, TypeError, NameError): message = "invalid constraint formula '%s'" % newformula raise ControlSyntaxError(message) # few more checks of the formula: - if newformula.find('**') != -1: - emsg = ("invalid constraint formula '{}', " - "operator '**' not supported.").format(newformula) + if newformula.find("**") != -1: + emsg = ( + "invalid constraint formula '{}', " "operator '**' not supported." + ).format(newformula) raise ControlSyntaxError(emsg) # checks checked - self.__dict__['formula'] = newformula - self.parguess = dict.fromkeys([ int(p[1:]) for p in pars ]) + self.__dict__["formula"] = newformula + self.parguess = dict.fromkeys([int(p[1:]) for p in pars]) if self.__lhs is not None: self.guess(self.__lhs) return + # End of class Constraint # End of file diff --git a/src/diffpy/pdfgui/control/controlerrors.py b/src/diffpy/pdfgui/control/controlerrors.py index 12ec2374..3142ac17 100644 --- a/src/diffpy/pdfgui/control/controlerrors.py +++ b/src/diffpy/pdfgui/control/controlerrors.py @@ -13,8 +13,10 @@ # ############################################################################## + class ControlError(Exception): """Basic PDFGuiControl exception class""" + def __init__(self, info): """initialize @@ -29,52 +31,62 @@ def __str__(self): class ControlConfigError(ControlError): """PDFGuiControl exception class -- object config is invalid""" + pass class ControlFileError(ControlError): """PDFGuiControl exception class -- object config is invalid""" + pass class ControlKeyError(ControlError): """PDFGuiControl exception class -- requested object can't be found""" + pass class ControlValueError(ControlError): """PDFGuiControl exception class -- Invalid value""" + pass class ControlTypeError(ControlError): """PDFGuiControl exception class -- Type mismatch""" + pass class ControlStatusError(ControlError): """PDFGuiControl exception class -- Fitting status doesn't match""" + pass class ControlRuntimeError(ControlError): """PDFGuiControl exception class -- various irrecoverable runtime error""" + pass class ControlIndexError(ControlError): - """PDFGuiControl exception class -- index out of bound """ + """PDFGuiControl exception class -- index out of bound""" + pass class ControlSyntaxError(ControlError): - """PDFGuiControl exception class -- invalid syntax of constraint formula - """ + """PDFGuiControl exception class -- invalid syntax of constraint formula""" + pass + class TempControlSelectError(ControlError): - """Temporary define this error to identify the select-control error in python3 - """ + """Temporary define this error to identify the select-control error in python3""" + pass + # End of file diff --git a/src/diffpy/pdfgui/control/fitdataset.py b/src/diffpy/pdfgui/control/fitdataset.py index ad85c37d..2e07edea 100644 --- a/src/diffpy/pdfgui/control/fitdataset.py +++ b/src/diffpy/pdfgui/control/fitdataset.py @@ -23,6 +23,7 @@ from diffpy.pdfgui.control.parameter import Parameter from diffpy.pdfgui.control.controlerrors import ControlStatusError + class FitDataSet(PDFDataSet): """FitDataSet stores experimental and calculated PDF data and related fitting parameters. Inherited from PDFDataSet. @@ -58,9 +59,16 @@ class FitDataSet(PDFDataSet): persistentItems -- list of attributes saved in project file """ - persistentItems = [ 'rcalc', 'Gcalc', 'dGcalc', - 'fitrmin', 'fitrmax', 'fitrstep', - 'initial', 'refined' ] + persistentItems = [ + "rcalc", + "Gcalc", + "dGcalc", + "fitrmin", + "fitrmax", + "fitrstep", + "initial", + "refined", + ] def __init__(self, name): """Initialize FitDataSet. @@ -74,8 +82,7 @@ def __init__(self, name): return def __setattr__(self, name, value): - """Assign refinable variables to self.initial. - """ + """Assign refinable variables to self.initial.""" if name in PDFDataSet.refinableVars: self.initial[name] = value else: @@ -105,8 +112,9 @@ def getYNames(self): returns list of strings """ - ynames = [ 'Gobs', 'Gcalc', 'Gdiff', 'Gtrunc', 'dGcalc', 'crw' ] + \ - list(self.constraints.keys()) + ynames = ["Gobs", "Gcalc", "Gdiff", "Gtrunc", "dGcalc", "crw"] + list( + self.constraints.keys() + ) return ynames def getXNames(self): @@ -114,9 +122,11 @@ def getXNames(self): returns list of strings """ - return ['r',] + return [ + "r", + ] - def getData(self, name, step = -1 ): + def getData(self, name, step=-1): """get self's data member name -- data item name @@ -132,25 +142,24 @@ def getData(self, name, step = -1 ): # data in below if name in self.metadata: return self.metadata[name] - elif name in ( 'Gobs', 'Gcalc', 'Gtrunc', 'Gdiff', 'crw', 'robs', 'rcalc'): + elif name in ("Gobs", "Gcalc", "Gtrunc", "Gdiff", "crw", "robs", "rcalc"): d = getattr(self, name) # for Gtrunc and rcalc, we can use Gobs and robs instead when they # are not ready. - if not d : - if name == 'Gtrunc': - return getattr(self, 'Gobs') - if name == 'rcalc': - return getattr(self, 'robs') + if not d: + if name == "Gtrunc": + return getattr(self, "Gobs") + if name == "rcalc": + return getattr(self, "robs") return d # otherwise fitting's repository is preferred - return self.owner._getData(self, name, step) + return self.owner._getData(self, name, step) def clear(self): - """Reset all data members to initial empty values. - """ + """Reset all data members to initial empty values.""" PDFDataSet.clear(self) self._rcalc_changed = True self._rcalc = [] @@ -167,8 +176,7 @@ def clear(self): return def clearRefined(self): - """Clear all refinement results. - """ + """Clear all refinement results.""" self.Gcalc = [] self.dGcalc = [] self.crw = [] @@ -192,8 +200,7 @@ def obtainRefined(self, server, idataset): return def read(self, filename): - """Same as readObs(). - """ + """Same as readObs().""" return self.readObs(filename) def _updateRcalcRange(self): @@ -221,8 +228,7 @@ def readObs(self, filename): return self def readStr(self, datastring): - """Same as readObsStr(). - """ + """Same as readObsStr().""" return self.readObsStr(datastring) def readObsStr(self, datastring): @@ -254,7 +260,7 @@ def writeCalc(self, filename): No return value. """ txt = self.writeCalcStr() - f = open(filename, 'w') + f = open(filename, "w") f.write(txt) f.close() return @@ -275,44 +281,50 @@ def writeCalcStr(self): raise ControlStatusError("Gcalc not available") import time from getpass import getuser + lines = [] # write metadata - lines.extend([ - 'History written: ' + time.ctime(), - 'produced by ' + getuser(), - '##### PDFgui fit' ]) + lines.extend( + [ + "History written: " + time.ctime(), + "produced by " + getuser(), + "##### PDFgui fit", + ] + ) # stype - if self.stype == 'X': - lines.append('stype=X x-ray scattering') - elif self.stype == 'N': - lines.append('stype=N neutron scattering') + if self.stype == "X": + lines.append("stype=X x-ray scattering") + elif self.stype == "N": + lines.append("stype=N neutron scattering") # qmax if self.qmax: - lines.append('qmax=%.2f' % self.qmax) + lines.append("qmax=%.2f" % self.qmax) # qdamp - lines.append('qdamp=%g' % self.refined['qdamp']) + lines.append("qdamp=%g" % self.refined["qdamp"]) # qbroad - lines.append('qbroad=%g' % self.refined['qbroad']) + lines.append("qbroad=%g" % self.refined["qbroad"]) # dscale - lines.append('dscale=%g' % self.refined['dscale']) + lines.append("dscale=%g" % self.refined["dscale"]) # fitrmin, fitrmax if self.fitrmin is not None and self.fitrmax is not None: - lines.append('fitrmin=%g' % self.fitrmin) - lines.append('fitrmax=%g' % self.fitrmax) + lines.append("fitrmin=%g" % self.fitrmin) + lines.append("fitrmax=%g" % self.fitrmax) # metadata if len(self.metadata) > 0: - lines.append('# metadata') + lines.append("# metadata") for k, v in self.metadata.items(): - lines.append( "%s=%s" % (k,v) ) + lines.append("%s=%s" % (k, v)) # write data: - lines.append('##### start data') - lines.append('#L r(A) G(r) d_r d_Gr Gdiff') + lines.append("##### start data") + lines.append("#L r(A) G(r) d_r d_Gr Gdiff") # cache Gdiff here so it is not calculated many times Gdiff = self.Gdiff drcalc = 0.0 for i in range(len(self.rcalc)): - lines.append( '%g %g %.1f %g %g' % (self.rcalc[i], - self.Gcalc[i], drcalc, self.dGcalc[i], Gdiff[i]) ) + lines.append( + "%g %g %.1f %g %g" + % (self.rcalc[i], self.Gcalc[i], drcalc, self.dGcalc[i], Gdiff[i]) + ) # lines are ready here datastring = "\n".join(lines) + "\n" return datastring @@ -394,7 +406,7 @@ def applyParameters(self, parameters): Dictionary may also have float-type values. """ # convert values to floats - parvalues = { } + parvalues = {} for pidx, par in parameters.items(): if isinstance(par, Parameter): parvalues[pidx] = par.initialValue() @@ -413,6 +425,7 @@ def changeParameterIndex(self, oldidx, newidx): this fit. """ import re + for var in self.constraints: formula = self.constraints[var].formula pat = r"@%i\b" % oldidx @@ -453,33 +466,36 @@ def load(self, z, subpath): subpath -- path to its own storage within project file """ from diffpy.pdfgui.utils import asunicode, pickle_loads + self.clear() - subs = subpath.split('/') + subs = subpath.split("/") rootDict = z.fileTree[subs[0]][subs[1]][subs[2]][subs[3]] # raw data - obsdata = asunicode(z.read(subpath + 'obs')) + obsdata = asunicode(z.read(subpath + "obs")) self.readObsStr(obsdata) # data from calculation - content = pickle_loads(z.read(subpath + 'calc')) + content = pickle_loads(z.read(subpath + "calc")) for item in FitDataSet.persistentItems: # skip items which are not in the project file - if item not in content: continue + if item not in content: + continue # update dictionaries so that old project files load fine - if item == 'initial': + if item == "initial": self.initial.update(content[item]) - elif item == 'refined': + elif item == "refined": self.refined.update(content[item]) else: setattr(self, item, content[item]) self._updateRcalcRange() # constraints - if 'constraints' in rootDict: + if "constraints" in rootDict: from diffpy.pdfgui.control.pdfguicontrol import CtrlUnpickler - self.constraints = CtrlUnpickler.loads(z.read(subpath+'constraints')) + + self.constraints = CtrlUnpickler.loads(z.read(subpath + "constraints")) # handle renamed variable from old project files - translate = {'qsig' : 'qdamp', 'qalp' : 'qbroad'} + translate = {"qsig": "qdamp", "qalp": "qbroad"} for old, new in translate.items(): if old in self.constraints: self.constraints[new] = self.constraints.pop(old) @@ -493,18 +509,19 @@ def save(self, z, subpath): subpath -- path to its own storage within project file """ from diffpy.pdfgui.utils import safeCPickleDumps + # write raw data - z.writestr(subpath + 'obs', self.writeObsStr()) + z.writestr(subpath + "obs", self.writeObsStr()) content = {} for item in FitDataSet.persistentItems: content[item] = getattr(self, item, None) spkl = safeCPickleDumps(content) - z.writestr(subpath+'calc', spkl) + z.writestr(subpath + "calc", spkl) # make a picklable dictionary of constraints if self.constraints: spkl = safeCPickleDumps(self.constraints) - z.writestr(subpath + 'constraints', spkl) + z.writestr(subpath + "constraints", spkl) return # interface for data sampling @@ -550,11 +567,12 @@ def setFitSamplingType(self, tp, value=None): return def getObsSampling(self): - """Return the average r-step used in robs or zero when not defined. - """ + """Return the average r-step used in robs or zero when not defined.""" n = len(self.robs) - if n > 1: rv = (self.robs[-1] - self.robs[0])/(n - 1.0) - else: rv = 0.0 + if n > 1: + rv = (self.robs[-1] - self.robs[0]) / (n - 1.0) + else: + rv = 0.0 return rv def getNyquistSampling(self): @@ -576,7 +594,8 @@ def _updateRcalcSampling(self): No return value. """ - if not self._rcalc_changed: return + if not self._rcalc_changed: + return frmin, frmax = self.fitrmin, self.fitrmax frstep = float(self.fitrstep) # new rcalc must cover the whole [fitrmin, fitrmax] interval @@ -586,7 +605,7 @@ def _updateRcalcSampling(self): rcalcfirst = robs_below[-1] else: rcalcfirst = self.robs[0] - nrcalc = numpy.round(1.0*(frmax - rcalcfirst)/frstep) + nrcalc = numpy.round(1.0 * (frmax - rcalcfirst) / frstep) if frmax - (rcalcfirst + nrcalc * frstep) > frstep * 1e-8: nrcalc += 1 newrcalc = rcalcfirst + frstep * numpy.arange(nrcalc + 1) @@ -617,8 +636,9 @@ def _set_fitrmin(self, value): self._fitrmin = float(value) return - fitrmin = property(_get_fitrmin, _set_fitrmin, doc = - "Lower boundary for simulated PDF curve.") + fitrmin = property( + _get_fitrmin, _set_fitrmin, doc="Lower boundary for simulated PDF curve." + ) # fitrmax @@ -630,8 +650,9 @@ def _set_fitrmax(self, value): self._fitrmax = float(value) return - fitrmax = property(_get_fitrmax, _set_fitrmax, doc = - "Upper boundary for simulated PDF curve.") + fitrmax = property( + _get_fitrmax, _set_fitrmax, doc="Upper boundary for simulated PDF curve." + ) # fitrstep @@ -643,8 +664,9 @@ def _set_fitrstep(self, value): self._fitrstep = float(value) return - fitrstep = property(_get_fitrstep, _set_fitrstep, doc = - "R-step used for simulated PDF curve.") + fitrstep = property( + _get_fitrstep, _set_fitrstep, doc="R-step used for simulated PDF curve." + ) # rcalc @@ -656,9 +678,12 @@ def _set_rcalc(self, value): self._rcalc = value return - rcalc = property(_get_rcalc, _set_rcalc, doc = - """R-grid for refined data, read-only. - Use fitrmin, fitrmax, fitrstep to change it""") + rcalc = property( + _get_rcalc, + _set_rcalc, + doc="""R-grid for refined data, read-only. + Use fitrmin, fitrmax, fitrstep to change it""", + ) # Gcalc @@ -670,8 +695,7 @@ def _set_Gcalc(self, value): self._Gcalc = value return - Gcalc = property(_get_Gcalc, _set_Gcalc, doc = - "List of calculate G values.") + Gcalc = property(_get_Gcalc, _set_Gcalc, doc="List of calculate G values.") # dGcalc @@ -683,8 +707,9 @@ def _set_dGcalc(self, value): self._dGcalc = value return - dGcalc = property(_get_dGcalc, _set_dGcalc, doc = - "List of standard deviations of Gcalc.") + dGcalc = property( + _get_dGcalc, _set_dGcalc, doc="List of standard deviations of Gcalc." + ) # Gtrunc @@ -699,8 +724,7 @@ def _set_Gtrunc(self, value): self._Gtrunc = value return - Gtrunc = property(_get_Gtrunc, _set_Gtrunc, doc = - "Gobs resampled to rcalc grid.") + Gtrunc = property(_get_Gtrunc, _set_Gtrunc, doc="Gobs resampled to rcalc grid.") # dGtrunc @@ -708,9 +732,13 @@ def _get_dGtrunc(self): self._updateRcalcSampling() if not self._dGtrunc: # use sum to avoid index error for empty arrays - newdGtrunc = grid_interpolation(self.robs, self.dGobs, self.rcalc, - youtleft=sum(self.dGobs[:1]), - youtright=sum(self.dGobs[-1:])) + newdGtrunc = grid_interpolation( + self.robs, + self.dGobs, + self.rcalc, + youtleft=sum(self.dGobs[:1]), + youtright=sum(self.dGobs[-1:]), + ) self._dGtrunc = list(newdGtrunc) return self._dGtrunc @@ -718,8 +746,7 @@ def _set_dGtrunc(self, value): self._dGtrunc = value return - dGtrunc = property(_get_dGtrunc, _set_dGtrunc, doc = - "dGobs resampled to rcalc grid.") + dGtrunc = property(_get_dGtrunc, _set_dGtrunc, doc="dGobs resampled to rcalc grid.") # Gdiff @@ -730,8 +757,9 @@ def _get_Gdiff(self): rv = [] return rv - Gdiff = property(_get_Gdiff, doc = - "Difference between observed and calculated PDF on rcalc grid.") + Gdiff = property( + _get_Gdiff, doc="Difference between observed and calculated PDF on rcalc grid." + ) # crw def _get_crw(self): @@ -745,8 +773,7 @@ def _set_crw(self, value): self._crw = value[:] return - crw = property(_get_crw, _set_crw, doc = - "cumulative rw on rcalc grid") + crw = property(_get_crw, _set_crw, doc="cumulative rw on rcalc grid") # End of Property Attributes @@ -758,6 +785,7 @@ def _set_crw(self, value): # helper functions ############################################################################## + def grid_interpolation(x0, y0, x1, youtleft=0.0, youtright=0.0): """Linear interpolation of x0, y0 values to a new grid x1. @@ -787,8 +815,8 @@ def grid_interpolation(x0, y0, x1, youtleft=0.0, youtright=0.0): dx0 = (x0[-1] - x0[0]) / (n0 - 1.0) epsx = dx0 * 1e-8 # find covered values in x1 - m1, = numpy.where(numpy.logical_and(x0[0] - epsx < x1, x1 < x0[-1] + epsx)) - ilo0 = numpy.floor((x1[m1] - x0[0])/dx0) + (m1,) = numpy.where(numpy.logical_and(x0[0] - epsx < x1, x1 < x0[-1] + epsx)) + ilo0 = numpy.floor((x1[m1] - x0[0]) / dx0) ilo0 = numpy.array(ilo0, dtype=int) # ilo0 may be out of bounds for x1 close to the edge ilo0[ilo0 < 0] = 0 @@ -797,11 +825,12 @@ def grid_interpolation(x0, y0, x1, youtleft=0.0, youtright=0.0): # make sure hi indices remain valid w0hi = (x1[m1] - x0[ilo0]) / dx0 w0lo = 1.0 - w0hi - y1[m1] = w0lo*y0[ilo0] + w0hi*y0[ihi0] + y1[m1] = w0lo * y0[ilo0] + w0hi * y0[ihi0] return y1 + # simple test code if __name__ == "__main__": - FitDataSet('name') + FitDataSet("name") # End of file diff --git a/src/diffpy/pdfgui/control/fitstructure.py b/src/diffpy/pdfgui/control/fitstructure.py index 77012c8c..d38f2022 100644 --- a/src/diffpy/pdfgui/control/fitstructure.py +++ b/src/diffpy/pdfgui/control/fitstructure.py @@ -26,6 +26,7 @@ from diffpy.pdfgui.control.controlerrors import ControlTypeError, ControlValueError from diffpy.structure import Atom + class FitStructure(PDFStructure): """FitStructure holds initial and refined structure and related fit parameters. Inherited from PDFStructure. @@ -72,11 +73,10 @@ def __init__(self, name, *args, **kwargs): self.refined = None self.constraints = {} self.selected_pairs = "all-all" - self.initial.pdffit['sgoffset'] = [0.0, 0.0, 0.0] + self.initial.pdffit["sgoffset"] = [0.0, 0.0, 0.0] self.custom_spacegroup = None return - def _update_custom_spacegroup(self, parser): """Helper method for read() and readStr(), which takes care of setting custom_spacegroup after successful reading. @@ -86,7 +86,7 @@ def _update_custom_spacegroup(self, parser): No return value. """ self.custom_spacegroup = None - self.initial.pdffit['sgoffset'] = [0.0, 0.0, 0.0] + self.initial.pdffit["sgoffset"] = [0.0, 0.0, 0.0] if hasattr(parser, "spacegroup"): sg = parser.spacegroup # when sg.number is None or 0, we have a custom spacegroup @@ -95,11 +95,10 @@ def _update_custom_spacegroup(self, parser): sg.number = 0 self.custom_spacegroup = sg # here sg.number is 0 or positive integer - self.initial.pdffit['spcgr'] = sg.short_name + self.initial.pdffit["spcgr"] = sg.short_name return - - def read(self, filename, format='auto'): + def read(self, filename, format="auto"): """Load structure from a file, raise ControlFileError for invalid or unknown structure format. Overloads PDFStructure.read() to handle custom_spacegroup attribute. @@ -119,8 +118,7 @@ def read(self, filename, format='auto'): self.anisotropy = True return p - - def readStr(self, s, format='auto'): + def readStr(self, s, format="auto"): """Same as PDFStructure.readStr, but handle the custom_spacegroup data. @@ -135,7 +133,6 @@ def readStr(self, s, format='auto'): self.anisotropy = True return p - def __getattr__(self, name): """Map self.initial to self. This is called only when normal attribute lookup fails. @@ -155,8 +152,7 @@ def _getStrId(self): return "p_" + self.name def clearRefined(self): - """Clear all refinement results. - """ + """Clear all refinement results.""" self.refined = None return @@ -169,7 +165,7 @@ def obtainRefined(self, server, iphase): server.setphase(iphase) if self.refined is None: self.refined = PDFStructure(self.name) - self.refined.readStr(server.save_struct_string(iphase), 'pdffit') + self.refined.readStr(server.save_struct_string(iphase), "pdffit") return def findParameters(self): @@ -200,7 +196,7 @@ def applyParameters(self, parameters): instance values. Values may also be float type. """ # convert values to floats - parvalues = { } + parvalues = {} for pidx, par in parameters.items(): if isinstance(par, Parameter): parvalues[pidx] = par.initialValue() @@ -236,10 +232,11 @@ def _popAtomConstraints(self): """ rv = {} # atom variable pattern - avpat = re.compile(r'^([xyz]|occ|u11|u22|u33|u12|u13|u23)\((\d+)\)') + avpat = re.compile(r"^([xyz]|occ|u11|u22|u33|u12|u13|u23)\((\d+)\)") for var in list(self.constraints.keys()): m = avpat.match(var) - if not m: continue + if not m: + continue barevar = m.group(1) atomidx = int(m.group(2)) - 1 cnts = rv.setdefault(self.initial[atomidx], {}) @@ -254,7 +251,8 @@ def _restoreAtomConstraints(self, acd): acd -- dictionary obtained from _popAtomConstraints() """ for i, a in enumerate(self.initial): - if not a in acd: continue + if not a in acd: + continue # there are some constraints for atom a siteindex = i + 1 cnts = acd[a] @@ -304,23 +302,29 @@ def expandSuperCell(self, mno): the a, b, c axis """ # check argument - if tuple(mno) == (1, 1, 1): return + if tuple(mno) == (1, 1, 1): + return if min(mno) < 1: raise ControlValueError("mno must contain 3 positive integers") # back to business acd = self._popAtomConstraints() mnofloats = numpy.array(mno[:3], dtype=float) - ijklist = [(i,j,k) for i in range(mno[0]) - for j in range(mno[1]) for k in range(mno[2])] + ijklist = [ + (i, j, k) + for i in range(mno[0]) + for j in range(mno[1]) + for k in range(mno[2]) + ] # build a list of new atoms newatoms = [] for a in self.initial: for ijk in ijklist: adup = Atom(a) - adup.xyz = (a.xyz + ijk)/mnofloats + adup.xyz = (a.xyz + ijk) / mnofloats newatoms.append(adup) # does atom a have any constraint? - if a not in acd: continue + if a not in acd: + continue # add empty constraint dictionary for duplicate atom acd[adup] = {} for barevar, con in acd[a].items(): @@ -331,7 +335,7 @@ def expandSuperCell(self, mno): formula += " + %i" % ijk[symidx] if mno[symidx] > 1: formula = "(%s)/%.1f" % (formula, mno[symidx]) - formula = re.sub(r'\((@\d+)\)', r'\1', formula) + formula = re.sub(r"\((@\d+)\)", r"\1", formula) # keep other formulas intact and add constraint # for barevar of the duplicate atom acd[adup][barevar] = Constraint(formula) @@ -344,16 +348,17 @@ def expandSuperCell(self, mno): self._restoreAtomConstraints(acd) # take care of lattice parameters self.initial.lattice.setLatPar( - a=mno[0]*self.initial.lattice.a, - b=mno[1]*self.initial.lattice.b, - c=mno[2]*self.initial.lattice.c ) + a=mno[0] * self.initial.lattice.a, + b=mno[1] * self.initial.lattice.b, + c=mno[2] * self.initial.lattice.c, + ) # adjust lattice constraints if present - latvars = ( "lat(1)", "lat(2)", "lat(3)" ) + latvars = ("lat(1)", "lat(2)", "lat(3)") for var, multiplier in zip(latvars, mno): if var in self.constraints and multiplier > 1: con = self.constraints[var] formula = "%.0f*(%s)" % (multiplier, con.formula) - formula = re.sub(r'\((@\d+)\)', r'\1', formula) + formula = re.sub(r"\((@\d+)\)", r"\1", formula) con.formula = formula return @@ -365,8 +370,8 @@ def isSpaceGroupPossible(self, spacegroup): Return bool. """ from diffpy.structure.symmetryutilities import isSpaceGroupLatPar - return isSpaceGroupLatPar(spacegroup, *self.initial.lattice.abcABG()) + return isSpaceGroupLatPar(spacegroup, *self.initial.lattice.abcABG()) def getSpaceGroupList(self): """Return a list of SpaceGroup instances sorted by International @@ -375,6 +380,7 @@ def getSpaceGroupList(self): """ if not FitStructure.sorted_standard_space_groups: import diffpy.structure.spacegroups as SG + existing_names = {} unique_named_list = [] for sg in SG.SpaceGroupList: @@ -383,7 +389,9 @@ def getSpaceGroupList(self): existing_names[sg.short_name] = True # sort by International Tables number, stay compatible with 2.3 n_sg = [(sg.number % 1000, sg) for sg in unique_named_list] - n_sg = sorted(n_sg, key=lambda x: x[0]) #sort by the first element of tuple. + n_sg = sorted( + n_sg, key=lambda x: x[0] + ) # sort by the first element of tuple. FitStructure.sorted_standard_space_groups = [sg for n, sg in n_sg] sglist = list(FitStructure.sorted_standard_space_groups) if self.custom_spacegroup: @@ -399,9 +407,9 @@ def getSpaceGroup(self, sgname): in getSpaceGroupList(). """ import diffpy.structure.spacegroups as SG + # this should match the "CIF data" sgname - sgmatch = [sg for sg in self.getSpaceGroupList() - if sg.short_name == sgname] + sgmatch = [sg for sg in self.getSpaceGroupList() if sg.short_name == sgname] # use standard lookup function when not matched by short_name if not sgmatch: sgmatch.append(SG.GetSpaceGroup(sgname)) @@ -411,7 +419,7 @@ def getSpaceGroup(self, sgname): sgfound = sgmatch[0] return sgfound - def expandAsymmetricUnit(self, spacegroup, indices, sgoffset=[0,0,0]): + def expandAsymmetricUnit(self, spacegroup, indices, sgoffset=[0, 0, 0]): """Perform symmetry expansion for atoms at given indices. Temperature factors may be corrected to reflect the symmetry. All constraints for expanded atoms are erased with the exception @@ -423,14 +431,16 @@ def expandAsymmetricUnit(self, spacegroup, indices, sgoffset=[0,0,0]): sgoffset -- optional offset of space group origin [0,0,0] """ from diffpy.structure.symmetryutilities import ExpandAsymmetricUnit + acd = self._popAtomConstraints() # get unique, reverse sorted indices ruindices = sorted(set(indices), reverse=True) coreatoms = [self.initial[i] for i in ruindices] corepos = [a.xyz for a in coreatoms] coreUijs = [a.U for a in coreatoms] - eau = ExpandAsymmetricUnit(spacegroup, corepos, coreUijs, - sgoffset=sgoffset, eps=self.symposeps) + eau = ExpandAsymmetricUnit( + spacegroup, corepos, coreUijs, sgoffset=sgoffset, eps=self.symposeps + ) # build a nested list of new atoms: newatoms = [] for i in range(len(coreatoms)): @@ -438,19 +448,20 @@ def expandAsymmetricUnit(self, spacegroup, indices, sgoffset=[0,0,0]): caocc_con = None if ca in acd and "occ" in acd[ca]: caocc_con = acd[ca]["occ"] - eca = [] # expanded core atom + eca = [] # expanded core atom for j in range(eau.multiplicity[i]): a = Atom(ca) a.xyz = eau.expandedpos[i][j] a.U = eau.expandedUijs[i][j] eca.append(a) - if caocc_con is None: continue + if caocc_con is None: + continue # make a copy of occupancy constraint - acd[a] = {"occ" : copy.copy(caocc_con)} + acd[a] = {"occ": copy.copy(caocc_con)} newatoms.append(eca) # insert new atoms where they belong for i, atomlist in zip(ruindices, newatoms): - self.initial[i:i+1] = atomlist + self.initial[i : i + 1] = atomlist # remember this spacegroup as the last one used self.initial.pdffit["spcgr"] = spacegroup.short_name self.initial.pdffit["sgoffset"] = list(sgoffset) @@ -458,8 +469,9 @@ def expandAsymmetricUnit(self, spacegroup, indices, sgoffset=[0,0,0]): self._restoreAtomConstraints(acd) return - def applySymmetryConstraints(self, spacegroup, indices, posflag, Uijflag, - sgoffset=[0,0,0]): + def applySymmetryConstraints( + self, spacegroup, indices, posflag, Uijflag, sgoffset=[0, 0, 0] + ): """Generate symmetry constraints for positions and thermal factors. Both positions and thermal factors may get corrected to reflect space group symmetry. Old positional and thermal constraints get @@ -472,15 +484,17 @@ def applySymmetryConstraints(self, spacegroup, indices, posflag, Uijflag, Uijflag -- required bool flag for Uij constrainment sgoffset -- optional offset of space group origin [0,0,0] """ - if not posflag and not Uijflag: return + if not posflag and not Uijflag: + return # need to do something from diffpy.structure.symmetryutilities import SymmetryConstraints + # get unique sorted indices tobeconstrained = dict.fromkeys(indices) uindices = sorted(tobeconstrained.keys()) # remove old constraints - pospat = re.compile(r'^([xyz])\((\d+)\)') - Uijpat = re.compile(r'^(u11|u22|u33|u12|u13|u23)\((\d+)\)') + pospat = re.compile(r"^([xyz])\((\d+)\)") + Uijpat = re.compile(r"^(u11|u22|u33|u12|u13|u23)\((\d+)\)") for var in list(self.constraints.keys()): mpos = posflag and pospat.match(var) mUij = Uijflag and Uijpat.match(var) @@ -491,18 +505,20 @@ def applySymmetryConstraints(self, spacegroup, indices, posflag, Uijflag, # find the largest used parameter index; pidxused must have an element pidxused = [i for i in self.owner.updateParameters()] + [0] # new parameters will start at the next decade - parzeroidx = 10*(int(max(pidxused)/10)) + 10 + parzeroidx = 10 * (int(max(pidxused) / 10)) + 10 # dictionary of parameter indices and their values newparvalues = {} selatoms = [self.initial[i] for i in uindices] selpos = [a.xyz for a in selatoms] selUijs = [a.U for a in selatoms] - symcon = SymmetryConstraints(spacegroup, selpos, selUijs, - sgoffset=sgoffset, eps=self.symposeps) + symcon = SymmetryConstraints( + spacegroup, selpos, selUijs, sgoffset=sgoffset, eps=self.symposeps + ) # deal with positions if posflag: # fix positions: - for a, xyz in zip(selatoms, symcon.positions): a.xyz = xyz + for a, xyz in zip(selatoms, symcon.positions): + a.xyz = xyz possymbols, parvalues = _makeParNames(symcon.pospars, parzeroidx) newparvalues.update(parvalues) eqns = symcon.positionFormulasPruned(possymbols) @@ -514,7 +530,8 @@ def applySymmetryConstraints(self, spacegroup, indices, posflag, Uijflag, # deal with temperature factors if Uijflag: # fix thermals - for a, Uij in zip(selatoms, symcon.Uijs): a.U = Uij + for a, Uij in zip(selatoms, symcon.Uijs): + a.U = Uij Usymbols, parvalues = _makeParNames(symcon.Upars, parzeroidx) newparvalues.update(parvalues) eqns = symcon.UFormulasPruned(Usymbols) @@ -559,7 +576,7 @@ def setSelectedPairs(self, s): """ # check syntax of s psf = self.getPairSelectionFlags(s) - self.selected_pairs = psf['fixed_pair_string'] + self.selected_pairs = psf["fixed_pair_string"] return def getSelectedPairs(self): @@ -578,32 +595,34 @@ def getPairSelectionFlags(self, s=None): secondflags -- list of selection flags for second indices fixed_pair_string -- argument corrected to standard syntax """ - if s is None: s = self.selected_pairs + if s is None: + s = self.selected_pairs Natoms = len(self.initial) # sets of first and second indices firstflags = Natoms * [False] secondflags = Natoms * [False] # words of fixed_pair_string words_fixed = [] - s1 = s.strip(' \t,') - words = re.split(r' *, *', s1) + s1 = s.strip(" \t,") + words = re.split(r" *, *", s1) for w in words: - wparts = w.split('-') + wparts = w.split("-") if len(wparts) != 2: emsg = "Selection word '%s' must contain one dash '-'." % w raise ControlValueError(emsg) sel0 = self._parseAtomSelectionString(wparts[0]) sel1 = self._parseAtomSelectionString(wparts[1]) - wfixed = sel0['fixedstring'] + '-' + sel1['fixedstring'] + wfixed = sel0["fixedstring"] + "-" + sel1["fixedstring"] words_fixed.append(wfixed) - for idx, flg in sel0['flags'].items(): + for idx, flg in sel0["flags"].items(): firstflags[idx] = flg - for idx, flg in sel1['flags'].items(): + for idx, flg in sel1["flags"].items(): secondflags[idx] = flg # build returned dictionary - rv = { 'firstflags' : firstflags, - 'secondflags' : secondflags, - 'fixed_pair_string' : ", ".join(words_fixed), + rv = { + "firstflags": firstflags, + "secondflags": secondflags, + "fixed_pair_string": ", ".join(words_fixed), } return rv @@ -615,15 +634,14 @@ def applyPairSelection(self, server, phaseidx): """ psf = self.getPairSelectionFlags() idx = 0 - for iflag, jflag in zip(psf['firstflags'], psf['secondflags']): + for iflag, jflag in zip(psf["firstflags"], psf["secondflags"]): idx += 1 - server.selectAtomIndex(phaseidx, 'i', idx, iflag) - server.selectAtomIndex(phaseidx, 'j', idx, jflag) + server.selectAtomIndex(phaseidx, "i", idx, iflag) + server.selectAtomIndex(phaseidx, "j", idx, jflag) return - def getSelectedIndices(self, s): - '''Indices of the atoms that match the specified selection string. + """Indices of the atoms that match the specified selection string. s -- selection string consisting of one or more atom selection words formatted as [!]{element|indexOrRange|all} @@ -631,13 +649,13 @@ def getSelectedIndices(self, s): Return a list of integers. Raise ControlValueError for invalid selection string format. - ''' - s1 = ''.join(c for c in s if not c.isspace()) - words = s1.split(',') + """ + s1 = "".join(c for c in s if not c.isspace()) + words = s1.split(",") indices = set() for w in words: asd = self._parseAtomSelectionString(w) - for idx, flg in asd['flags'].items(): + for idx, flg in asd["flags"].items(): if flg: indices.add(idx) else: @@ -645,13 +663,12 @@ def getSelectedIndices(self, s): rv = sorted(indices) return rv - # Regular expression object for matching atom selection strings. # Will be assign with the first call to _parseAtomSelectionString. _rxatomselection = None def _parseAtomSelectionString(self, s): - '''Process string that describes a set of atoms in the structure. + """Process string that describes a set of atoms in the structure. s -- selection string formatted as [!]{element|indexOrRange|all} "!" negates the selection, indexOrRange can be 1, 1:4, @@ -662,53 +679,56 @@ def _parseAtomSelectionString(self, s): 'flags' -- dictionary of atom indices and boolean flags for normal or negated selection. Raise ControlValueError for invalid string format. - ''' + """ # delayed initialization of the class variable if self._rxatomselection is None: - FitStructure._rxatomselection = re.compile(r''' + FitStructure._rxatomselection = re.compile( + r""" (?P!?) # exclamation point (?:(?P[a-zA-Z]+)$| # element|all or (?P\d+)(?P:\d+)?$ # number range - )''', re.VERBOSE) + )""", + re.VERBOSE, + ) assert self._rxatomselection Natoms = len(self.initial) - flags = {} - rv = {'fixedstring' : '', 'flags' : flags} + flags = {} + rv = {"fixedstring": "", "flags": flags} # allow empty string and return an empty flags dictionary - s1 = s.replace(' ', '') - if not s1: return rv + s1 = s.replace(" ", "") + if not s1: + return rv mx = self._rxatomselection.match(s1) if not mx: emsg = "Invalid selection syntax in '%s'" % s raise ControlValueError(emsg) - if mx.group('negate'): - rv['fixedstring'] = '!' - flg = not mx.group('negate') + if mx.group("negate"): + rv["fixedstring"] = "!" + flg = not mx.group("negate") # process atom type - if mx.group('element'): - elfixed = mx.group('element') + if mx.group("element"): + elfixed = mx.group("element") elfixed = elfixed[0:1].upper() + elfixed[1:].lower() - if elfixed == 'All': + if elfixed == "All": flags.update(dict.fromkeys(range(Natoms), flg)) - rv['fixedstring'] += elfixed.lower() + rv["fixedstring"] += elfixed.lower() else: for idx in range(Natoms): if self.initial[idx].element == elfixed: flags[idx] = flg - rv['fixedstring'] += elfixed + rv["fixedstring"] += elfixed # process range else: - lo = max(int(mx.group('start')) - 1, 0) - rv['fixedstring'] += mx.group('start') + lo = max(int(mx.group("start")) - 1, 0) + rv["fixedstring"] += mx.group("start") hi = lo + 1 - if mx.group('stop'): - hi = int(mx.group('stop')[1:]) - rv['fixedstring'] += mx.group('stop') + if mx.group("stop"): + hi = int(mx.group("stop")[1:]) + rv["fixedstring"] += mx.group("stop") hi = min(hi, Natoms) flags.update(dict.fromkeys(range(lo, hi), flg)) return rv - def copy(self, other=None): """copy self to other. if other is None, create new instance @@ -741,38 +761,37 @@ def load(self, z, subpath): z -- zipped project file subpath -- path to its own storage within project file """ - #subpath = projname/fitname/structure/myname/ + # subpath = projname/fitname/structure/myname/ from diffpy.pdfgui.utils import asunicode from diffpy.pdfgui.control.pdfguicontrol import CtrlUnpickler - subs = subpath.split('/') + + subs = subpath.split("/") rootDict = z.fileTree[subs[0]][subs[1]][subs[2]][subs[3]] - strudata = asunicode(z.read(subpath + 'initial')) - self.initial.readStr(strudata, 'pdffit') + strudata = asunicode(z.read(subpath + "initial")) + self.initial.readStr(strudata, "pdffit") # refined - if 'refined' in rootDict: + if "refined" in rootDict: self.refined = PDFStructure(self.name) - refdata = asunicode(z.read(subpath + 'refined')) - self.refined.readStr(refdata, 'pdffit') + refdata = asunicode(z.read(subpath + "refined")) + self.refined.readStr(refdata, "pdffit") # constraints - if 'constraints' in rootDict: - self.constraints = CtrlUnpickler.loads(z.read(subpath+'constraints')) - translate = { 'gamma' : 'delta1', - 'delta' : 'delta2', - 'srat' : 'sratio' } + if "constraints" in rootDict: + self.constraints = CtrlUnpickler.loads(z.read(subpath + "constraints")) + translate = {"gamma": "delta1", "delta": "delta2", "srat": "sratio"} for old, new in translate.items(): if old in self.constraints: self.constraints[new] = self.constraints.pop(old) # selected_pairs if "selected_pairs" in rootDict: - self.selected_pairs = asunicode(z.read(subpath+'selected_pairs')) + self.selected_pairs = asunicode(z.read(subpath + "selected_pairs")) # sgoffset if "sgoffset" in rootDict: - sgoffsetstr = asunicode(z.read(subpath+'sgoffset')) + sgoffsetstr = asunicode(z.read(subpath + "sgoffset")) sgoffset = [float(w) for w in sgoffsetstr.split()] - self.initial.pdffit['sgoffset'] = sgoffset + self.initial.pdffit["sgoffset"] = sgoffset # custom_spacegroup if "custom_spacegroup" in rootDict: - spkl = z.read(subpath+'custom_spacegroup') + spkl = z.read(subpath + "custom_spacegroup") self.custom_spacegroup = CtrlUnpickler.loads(spkl) return @@ -783,20 +802,21 @@ def save(self, z, subpath): subpath -- path to its own storage within project file """ from diffpy.pdfgui.utils import safeCPickleDumps - z.writestr(subpath+'initial', self.initial.writeStr('pdffit')) + + z.writestr(subpath + "initial", self.initial.writeStr("pdffit")) if self.refined: - z.writestr(subpath+'refined', self.refined.writeStr('pdffit')) + z.writestr(subpath + "refined", self.refined.writeStr("pdffit")) if self.constraints: spkl = safeCPickleDumps(self.constraints) - z.writestr(subpath+'constraints', spkl) - z.writestr(subpath+'selected_pairs', self.selected_pairs) + z.writestr(subpath + "constraints", spkl) + z.writestr(subpath + "selected_pairs", self.selected_pairs) # sgoffset - sgoffset = self.initial.pdffit.get('sgoffset', [0.0, 0.0, 0.0]) + sgoffset = self.initial.pdffit.get("sgoffset", [0.0, 0.0, 0.0]) sgoffsetstr = "%g %g %g" % tuple(sgoffset) - z.writestr(subpath+'sgoffset', sgoffsetstr) + z.writestr(subpath + "sgoffset", sgoffsetstr) if self.custom_spacegroup: spkl = safeCPickleDumps(self.custom_spacegroup) - z.writestr(subpath+'custom_spacegroup', spkl) + z.writestr(subpath + "custom_spacegroup", spkl) return def getYNames(self): @@ -814,7 +834,7 @@ def getXNames(self): # in fact nothing return [] - def getData(self, name, step = -1 ): + def getData(self, name, step=-1): """get self's data member name -- data item name @@ -833,12 +853,14 @@ def getData(self, name, step = -1 ): return data return self.owner._getData(self, name, step) + # End of class FitStructure # Local helper functions ----------------------------------------------------- + def _makeParNames(sympars, parzeroindex): - '''Return a tuple of (symbols, parvalues), where symbols is a list of + """Return a tuple of (symbols, parvalues), where symbols is a list of unique PDFFit parameter strings in "@%i" format and parvalues is a dictionary of parameter indices and their values. The symbols have indices 10n + (1, 2, 3) when referring to x, y, z, or @@ -851,23 +873,31 @@ def _makeParNames(sympars, parzeroindex): Return a tuple of (possymbols, Usymbols, parvalues). This function is only used in FitStructure.applySymmetryConstraints method. - ''' + """ if parzeroindex % 10: - raise ValueError('parzeroindex must be a multiple of 10.') - smbindex = {'x' : 1, 'y' : 2, 'z' : 3, - 'U11' : 4, 'U22' : 5, 'U33' : 6, - 'U12' : 7, 'U13' : 8, 'U23' : 9} + raise ValueError("parzeroindex must be a multiple of 10.") + smbindex = { + "x": 1, + "y": 2, + "z": 3, + "U11": 4, + "U22": 5, + "U33": 6, + "U12": 7, + "U13": 8, + "U23": 9, + } symbols = [] parvalues = {} for smb, value in sympars: - if smb[:1] == 'U': + if smb[:1] == "U": nsite = 10 * int(smb[3:]) nvar = smbindex[smb[:3]] else: nsite = 10 * int(smb[1:]) nvar = smbindex[smb[:1]] pidx = parzeroindex + nsite + nvar - symbols.append('@%i' % pidx) + symbols.append("@%i" % pidx) parvalues[pidx] = value assert len(symbols) == len(parvalues) rv = (symbols, parvalues) diff --git a/src/diffpy/pdfgui/control/fitting.py b/src/diffpy/pdfgui/control/fitting.py index a85bddce..a11cbb71 100644 --- a/src/diffpy/pdfgui/control/fitting.py +++ b/src/diffpy/pdfgui/control/fitting.py @@ -26,20 +26,27 @@ # helper routines to deal with PDFfit2 exceptions + def getEngineExceptions(): - """Return a tuple of possible exceptions from diffpy.pdffit2.pdffit2. - """ - from diffpy.pdffit2.pdffit2 import dataError, unassignedError, \ - constraintError, structureError, calculationError + """Return a tuple of possible exceptions from diffpy.pdffit2.pdffit2.""" + from diffpy.pdffit2.pdffit2 import ( + dataError, + unassignedError, + constraintError, + structureError, + calculationError, + ) + engine_exceptions = ( - dataError, - unassignedError, - constraintError, - structureError, - calculationError, - ) + dataError, + unassignedError, + constraintError, + structureError, + calculationError, + ) return engine_exceptions + def handleEngineException(error, gui=None): """Common handler of PDFfit2 engine exceptions. @@ -49,15 +56,18 @@ def handleEngineException(error, gui=None): errorInfo = "(%s)\n%s" % (error.__class__.__name__, str(error)) # be more verbose for Singular matrix exception if "singular matrix" in errorInfo.lower(): - errorInfo += ("\n\n" - "Common reasons are degeneracy in fit parameters,\n" - "zero thermal factors or fit range starting at zero.") + errorInfo += ( + "\n\n" + "Common reasons are degeneracy in fit parameters,\n" + "zero thermal factors or fit range starting at zero." + ) if gui: gui.postEvent(gui.ERROR, " %s" % errorInfo) else: print(" %s" % errorInfo) return + ############################################################################## class Fitting(Organizer): """Fitting is the class to control a PdfFit process running locally. @@ -69,21 +79,23 @@ class Fitting(Organizer): res: fitting result string parameters: parameter dictionary """ - #Fit status -- mask 0xff + + # Fit status -- mask 0xff INITIALIZED = 1 - CONNECTED = 1<<1 - CONFIGURED = 1<<2 - DONE = 1<<3 + CONNECTED = 1 << 1 + CONFIGURED = 1 << 2 + DONE = 1 << 3 - #JOB Status -- mask 0xff00 - VOID = 1<<8 - QUEUED = 1<<9 - RUNNING = 1<<10 - PAUSED = 1<<11 + # JOB Status -- mask 0xff00 + VOID = 1 << 8 + QUEUED = 1 << 9 + RUNNING = 1 << 10 + PAUSED = 1 << 11 class Worker(threading.Thread): """Worker is the daemon thread of fitting""" - def __init__( self, fitting ): + + def __init__(self, fitting): """Worker ( self, fitting) --> initialize fitting -- fitting object @@ -92,7 +104,7 @@ def __init__( self, fitting ): self.fitting = fitting def run(self): - """overload function from Thread """ + """overload function from Thread""" try: self.fitting.run() except ControlError as error: @@ -129,9 +141,9 @@ def __init__(self, name): self.parameters = {} self.rw = 1.0 self.tolerancy = 0.001 - self.res = '' + self.res = "" self.snapshots = [] - self.res = '' + self.res = "" # All the calculated data are to be stored in a list. # Such flat storage require unique index for each data item @@ -147,7 +159,7 @@ def __changeStatus(self, fitStatus=None, jobStatus=None): """ self.fitStatus = fitStatus or self.fitStatus self.jobStatus = jobStatus or self.jobStatus - if fitStatus or jobStatus: # either of them is not None + if fitStatus or jobStatus: # either of them is not None gui = self.controlCenter.gui if gui: gui.postEvent(gui.UPDATE, self) @@ -155,7 +167,7 @@ def __changeStatus(self, fitStatus=None, jobStatus=None): def _release(self): """release resources""" - if self.server: # server has been allocated, we need free the memory + if self.server: # server has been allocated, we need free the memory self.server.reset() def _getStrId(self): @@ -174,6 +186,7 @@ def copy(self, other=None): if other is None: other = Fitting(self.name) import copy + Organizer.copy(self, other) other.parameters = copy.deepcopy(self.parameters) other.snapshots = copy.deepcopy(self.snapshots) @@ -191,17 +204,19 @@ def load(self, z, subpath): returns a tree of internal hierachy """ # subpath = projName/fitName/ - subs = subpath.split('/') + subs = subpath.split("/") rootDict = z.fileTree[subs[0]][subs[1]] - if 'parameters' in rootDict: + if "parameters" in rootDict: from diffpy.pdfgui.control.pdfguicontrol import CtrlUnpickler - self.parameters = CtrlUnpickler.loads(z.read(subpath+'parameters')) - if 'steps' in rootDict: - self.itemIndex, self.dataNameDict, self.snapshots = \ - pickle_loads(z.read(subpath+'steps')) - if 'result' in rootDict: - self.rw, self.res = pickle_loads(z.read(subpath+'result')) + + self.parameters = CtrlUnpickler.loads(z.read(subpath + "parameters")) + if "steps" in rootDict: + self.itemIndex, self.dataNameDict, self.snapshots = pickle_loads( + z.read(subpath + "steps") + ) + if "result" in rootDict: + self.rw, self.res = pickle_loads(z.read(subpath + "result")) return Organizer.load(self, z, subpath) @@ -213,14 +228,13 @@ def save(self, z, subpath): """ if self.parameters: spkl = safeCPickleDumps(self.parameters) - z.writestr(subpath + 'parameters', spkl) + z.writestr(subpath + "parameters", spkl) if self.res: spkl = safeCPickleDumps((self.rw, self.res)) - z.writestr(subpath + 'result', spkl) + z.writestr(subpath + "result", spkl) if self.snapshots: - spkl = safeCPickleDumps( - (self.itemIndex, self.dataNameDict, self.snapshots) ) - z.writestr(subpath + 'steps', spkl) + spkl = safeCPickleDumps((self.itemIndex, self.dataNameDict, self.snapshots)) + z.writestr(subpath + "steps", spkl) Organizer.save(self, z, subpath) return @@ -232,7 +246,7 @@ def stripped(self): returns reference to stripped copy """ - unpickleables = ('controlCenter', 'lock', 'pauseEvent', 'thread') + unpickleables = ("controlCenter", "lock", "pauseEvent", "thread") naked = self.copy() for a in unpickleables: if a in self.__dict__: @@ -265,8 +279,7 @@ def updateParameters(self): return self.parameters def applyParameters(self): - """Evaluate all constrained variables using current parameters. - """ + """Evaluate all constrained variables using current parameters.""" for struc in self.strucs: struc.applyParameters(self.parameters) for dataset in self.datasets: @@ -291,6 +304,7 @@ def changeParameterIndex(self, oldidx, newidx): newfiteq = "=%s:%i" % (self.name, newidx) from diffpy.pdfgui.control.pdfguicontrol import pdfguicontrol + fits = pdfguicontrol().fits for fit in fits: parameters = fit.parameters @@ -313,16 +327,15 @@ def queue(self, enter=True): self.__changeStatus(jobStatus=Fitting.VOID) def getServer(self): - """get a PDFfit2 instance either locally or remotely - """ + """get a PDFfit2 instance either locally or remotely""" if self.fitStatus != Fitting.INITIALIZED: return # create a new instance of calculation server from diffpy.pdffit2 import PdfFit + self.server = PdfFit() self.__changeStatus(fitStatus=Fitting.CONNECTED) - def configure(self): """configure fitting""" if self.fitStatus != Fitting.CONNECTED: @@ -333,7 +346,7 @@ def configure(self): self.server.reset() for struc in self.strucs: struc.clearRefined() - self.server.read_struct_string(struc.initial.writeStr("pdffit") ) + self.server.read_struct_string(struc.initial.writeStr("pdffit")) for key, var in struc.constraints.items(): self.server.constrain(key, var.formula) @@ -341,12 +354,14 @@ def configure(self): for dataset in self.datasets: dataset.clearRefined() - self.server.read_data_string(dataset.writeResampledObsStr(), - dataset.stype, - dataset.qmax, - dataset.qdamp) - self.server.setvar('qbroad', dataset.qbroad) - for key,var in dataset.constraints.items(): + self.server.read_data_string( + dataset.writeResampledObsStr(), + dataset.stype, + dataset.qmax, + dataset.qdamp, + ) + self.server.setvar("qbroad", dataset.qbroad) + for key, var in dataset.constraints.items(): self.server.constrain(key, var.formula) # Removed call to pdfrange call, because data were already # resampled to at fit range. @@ -360,7 +375,7 @@ def configure(self): for index, par in self.parameters.items(): # clean any refined value par.refined = None - self.server.setpar(index, par.initialValue()) # info[0] = init value + self.server.setpar(index, par.initialValue()) # info[0] = init value # fix if fixed. Note: all parameters are free after self.server.reset(). if par.fixed: self.server.fixpar(index) @@ -371,7 +386,6 @@ def configure(self): self.__changeStatus(fitStatus=Fitting.CONFIGURED) return - def resetStatus(self): """reset status back to initialized""" self.snapshots = [] @@ -383,8 +397,7 @@ def resetStatus(self): self.__changeStatus(fitStatus=Fitting.INITIALIZED) def run(self): - """function to be run in daemon thread. - """ + """function to be run in daemon thread.""" # Begin self.__changeStatus(jobStatus=Fitting.RUNNING) try: @@ -402,7 +415,7 @@ def run(self): if self.refine_step(): break else: - #Wait on an event, pause for a while + # Wait on an event, pause for a while self.__changeStatus(jobStatus=Fitting.PAUSED) self.pauseEvent.wait() @@ -414,7 +427,7 @@ def run(self): self._release() # job status should be changed because of thread exit - self.__changeStatus ( jobStatus = Fitting.VOID) + self.__changeStatus(jobStatus=Fitting.VOID) return def _configureBondCalculation(self, struc): @@ -433,7 +446,6 @@ def _configureBondCalculation(self, struc): self.server.read_struct_string(strucstr) return - def outputBondAngle(self, struc, i, j, k): """Output bond angle defined by atoms i, j, k. The angle is calculated using the shortest lengths ji and jk with @@ -458,7 +470,6 @@ def outputBondAngle(self, struc, i, j, k): raise ControlValueError(str(error)) return - def outputBondLengthAtoms(self, struc, i, j): """Output shortest bond between atoms i, j. Periodic boundary conditions are applied to find the shortest bond. @@ -482,7 +493,6 @@ def outputBondLengthAtoms(self, struc, i, j): raise ControlValueError(str(error)) return - def outputBondLengthTypes(self, struc, a1, a2, lb, ub): """Output all a1-a2 bond lenghts within specified range. @@ -508,7 +518,6 @@ def outputBondLengthTypes(self, struc, a1, a2, lb, ub): raise ControlValueError(str(error)) return - def pause(self, bPause=None): """pause ( self, bPause = None ) --> pause a fitting process @@ -569,11 +578,13 @@ def close(self, force=False): if force: if self.isThreadRunning(): self.stop() - #NOTE: Not waiting for thread to stop. There's no graceful + # NOTE: Not waiting for thread to stop. There's no graceful # way while user choose to stop forcefully else: if self.isThreadRunning(): - raise ControlStatusError("Fitting: Fitting %s is still running"%self.name) + raise ControlStatusError( + "Fitting: Fitting %s is still running" % self.name + ) if self.thread is not None: self.thread.join() @@ -599,11 +610,11 @@ def buildNameDict(self): self.itemIndex = 0 dataNameDict = {} - #dataNameDict for datasets + # dataNameDict for datasets for dataset in self.datasets: id = dataset._getStrId() dataNameDict[id] = {} - for itemName in list(dataset.constraints.keys()) + ['Gcalc','crw']: + for itemName in list(dataset.constraints.keys()) + ["Gcalc", "crw"]: dataNameDict[id][itemName] = self.itemIndex self.itemIndex += 1 @@ -618,7 +629,7 @@ def buildNameDict(self): # dataNameDict for self id = self._getStrId() dataNameDict[id] = {} - dataNameDict[id]['rw'] = self.itemIndex + dataNameDict[id]["rw"] = self.itemIndex self.itemIndex += 1 for parameter in self.parameters.keys(): dataNameDict[id][parameter] = self.itemIndex @@ -648,15 +659,15 @@ def appendStep(self, source): for name in dataset.constraints.keys(): snapshot[nameDict[name]] = source.getvar(name) - snapshot[nameDict['Gcalc']] = dataset.Gcalc - snapshot[nameDict['crw']] = dataset.crw + snapshot[nameDict["Gcalc"]] = dataset.Gcalc + snapshot[nameDict["crw"]] = dataset.crw seq += 1 # udpate strucs seq = 1 for struc in self.strucs: id = struc._getStrId() - #set current struc + # set current struc source.setphase(seq) # use nameDict for current struc nameDict = self.dataNameDict[id] @@ -668,7 +679,7 @@ def appendStep(self, source): # update global data id = self._getStrId() nameDict = self.dataNameDict[id] - snapshot[nameDict['rw']] = self.rw + snapshot[nameDict["rw"]] = self.rw for parameter in self.parameters.keys(): snapshot[nameDict[parameter]] = source.getpar(parameter) @@ -683,7 +694,7 @@ def refine_step(self): # do nothing but return finished return True - finished = self.server.refine_step(self.tolerancy) + finished = self.server.refine_step(self.tolerancy) # get fitted data idataset = 1 @@ -706,15 +717,15 @@ def refine_step(self): self.step += 1 self.appendStep(self.server) - #update plots and structure renderer + # update plots and structure renderer gui = self.controlCenter.gui if gui: gui.postEvent(gui.OUTPUT, None) gui.postEvent(gui.PLOTNOW, self) if finished: - self.res = "* %s\n\n"%time.ctime()+ self.server.save_res_string() - self.__changeStatus(fitStatus = Fitting.DONE) + self.res = "* %s\n\n" % time.ctime() + self.server.save_res_string() + self.__changeStatus(fitStatus=Fitting.DONE) return finished @@ -724,7 +735,7 @@ def getYNames(self): returns a name str list """ names = list(self.parameters.keys()) - names.append('rw') + names.append("rw") return names def getXNames(self): @@ -755,8 +766,7 @@ def getData(self, name, step=-1): return self._getData(self, name, step) def getMetaDataNames(self): - """return all applicable meta data names - """ + """return all applicable meta data names""" names = [] for dataset in self.datasets: # build up the name list @@ -793,20 +803,22 @@ def _getData(self, id, name, step=-1): """ # find the unique index if len(self.snapshots) == 0: - return None + return None try: # if it is a 'int', it must be parameter. So only fitting has its value. - if isinstance(name, int): id = self + if isinstance(name, int): + id = self nameDict = self.dataNameDict[id._getStrId()] index = nameDict[name] except KeyError: - return None # data is not ready + return None # data is not ready if step is None: - return [ snapshot[index] for snapshot in self.snapshots ] - elif isinstance( step, list): - return [ self.snapshots[i][index] for i in step ] + return [snapshot[index] for snapshot in self.snapshots] + elif isinstance(step, list): + return [self.snapshots[i][index] for i in step] else: return self.snapshots[step][index] + # End of file diff --git a/src/diffpy/pdfgui/control/organizer.py b/src/diffpy/pdfgui/control/organizer.py index 574bd10c..4746877f 100644 --- a/src/diffpy/pdfgui/control/organizer.py +++ b/src/diffpy/pdfgui/control/organizer.py @@ -19,6 +19,7 @@ from diffpy.pdfgui.control.calculation import Calculation from diffpy.pdfgui.control.controlerrors import ControlTypeError + class Organizer(PDFComponent): """Base class for Fitting. It holds separate lists of datasets, strucs and calculations @@ -34,6 +35,7 @@ def __init__(self, name): name -- component name """ from diffpy.pdfgui.control.pdflist import PDFList + PDFComponent.__init__(self, name) self.datasets = PDFList() @@ -46,6 +48,7 @@ def __init__(self, name): # controlCenter is the reference to global PDFGuiControl object from diffpy.pdfgui.control.pdfguicontrol import pdfguicontrol + self.controlCenter = pdfguicontrol() def __findList(self, id): @@ -149,24 +152,25 @@ def load(self, z, subpath): """ # subpath = projName/myName/ from diffpy.pdfgui.utils import unquote_plain - subs = subpath.split('/') + + subs = subpath.split("/") rootDict = z.fileTree[subs[0]][subs[1]] - if 'structure' in rootDict: - for strucName in rootDict['structure'].keys(): + if "structure" in rootDict: + for strucName in rootDict["structure"].keys(): struc = FitStructure(unquote_plain(strucName)) - struc.load(z, subpath + 'structure/' + strucName + '/') + struc.load(z, subpath + "structure/" + strucName + "/") self.add(struc) - if 'dataset' in rootDict: - for datasetName in rootDict['dataset'].keys(): + if "dataset" in rootDict: + for datasetName in rootDict["dataset"].keys(): dataset = FitDataSet(unquote_plain(datasetName)) - dataset.load(z, subpath + 'dataset/' + datasetName + '/') + dataset.load(z, subpath + "dataset/" + datasetName + "/") self.add(dataset) - if 'calculation' in rootDict: - for calcName in rootDict['calculation'].keys(): + if "calculation" in rootDict: + for calcName in rootDict["calculation"].keys(): calc = Calculation(unquote_plain(calcName)) - calc.load(z, subpath + 'calculation/' + calcName + '/') + calc.load(z, subpath + "calculation/" + calcName + "/") self.add(calc) self.__forward_spdiameter() @@ -181,15 +185,16 @@ def save(self, z, subpath): """ # strucs and datasets from diffpy.pdfgui.utils import quote_plain + for struc in self.strucs: - struc.save(z, subpath + 'structure/' + quote_plain(struc.name) + '/') + struc.save(z, subpath + "structure/" + quote_plain(struc.name) + "/") for dataset in self.datasets: - dataset.save(z, subpath + 'dataset/' + quote_plain(dataset.name) + '/') + dataset.save(z, subpath + "dataset/" + quote_plain(dataset.name) + "/") for calc in self.calcs: - calc.save(z, subpath + 'calculation/' + quote_plain(calc.name) + '/') + calc.save(z, subpath + "calculation/" + quote_plain(calc.name) + "/") return - def copy(self, other = None): + def copy(self, other=None): """copy self to other. if other is None, create an instance other -- ref to other object @@ -211,21 +216,20 @@ def organization(self): returns a tree of internal hierachy """ - org = [None]*4 - org [0] = self - org [1] = [] + org = [None] * 4 + org[0] = self + org[1] = [] for dataset in self.datasets: org[1].append((dataset.name, dataset)) - org [2] = [] + org[2] = [] for struc in self.strucs: org[2].append((struc.name, struc)) - org [3] = [] + org[3] = [] for calc in self.calcs: org[3].append((calc.name, calc)) return org - def __forward_spdiameter(self): """Copy spdiameter value loaded from fit or calculation to phase. @@ -235,10 +239,11 @@ def __forward_spdiameter(self): """ # Jump out if any of structures has spdiameter set for stru in self.strucs: - if stru.getvar('spdiameter'): return + if stru.getvar("spdiameter"): + return # Search datasets for spdiameter and its constraints - spd_assigned = lambda ds : bool(ds.spdiameter) - spd_constrained = lambda ds : 'spdiameter' in ds.constraints + spd_assigned = lambda ds: bool(ds.spdiameter) + spd_constrained = lambda ds: "spdiameter" in ds.constraints # Figure out the value and constraint for spdiameter. # The highest priority is for a dataset with constrained spdiameter, # then for dataset with assigned spdiameter and finally from @@ -249,20 +254,20 @@ def __forward_spdiameter(self): assigned_calcs = list(filter(spd_assigned, self.calcs)) if constrained_datas: spd_val = constrained_datas[0].spdiameter - spd_cns = constrained_datas[0].constraints['spdiameter'] + spd_cns = constrained_datas[0].constraints["spdiameter"] elif assigned_datas: spd_val = assigned_datas[0].spdiameter elif assigned_calcs: spd_val = assigned_calcs[0].spdiameter # assign spd_val to all structures that don't have it set for stru in self.strucs: - if spd_val and not stru.getvar('spdiameter'): - stru.setvar('spdiameter', spd_val) + if spd_val and not stru.getvar("spdiameter"): + stru.setvar("spdiameter", spd_val) if spd_cns: - stru.constraints.setdefault('spdiameter', spd_cns) + stru.constraints.setdefault("spdiameter", spd_cns) # finally remove any spdiameter constraints from all datasets for ds in self.datasets: - ds.constraints.pop('spdiameter', None) + ds.constraints.pop("spdiameter", None) return @@ -270,6 +275,6 @@ def __forward_spdiameter(self): # simple test code if __name__ == "__main__": - Organizer('name') + Organizer("name") # End of file diff --git a/src/diffpy/pdfgui/control/parameter.py b/src/diffpy/pdfgui/control/parameter.py index 6c5f849e..6ed68d6d 100644 --- a/src/diffpy/pdfgui/control/parameter.py +++ b/src/diffpy/pdfgui/control/parameter.py @@ -19,8 +19,13 @@ import six -from diffpy.pdfgui.control.controlerrors import \ - ControlTypeError, ControlKeyError, ControlRuntimeError, ControlError +from diffpy.pdfgui.control.controlerrors import ( + ControlTypeError, + ControlKeyError, + ControlRuntimeError, + ControlError, +) + class Parameter: """Parameter is class for value and properties of refined parameter. @@ -37,6 +42,7 @@ class Parameter: __initial -- stores the initial value, float, or "=fitname:idx" string __fitrepr -- None or string representation of Fitting instance """ + # fits should reference PDFGuiControl.fits def __init__(self, idx, initial=0.0): @@ -47,7 +53,7 @@ def __init__(self, idx, initial=0.0): It can be float, Fitting, "=fitname" or "=fitname:idx" string. """ self.idx = idx - self.name = '' + self.name = "" self.refined = None self.fixed = False self.__initial = None @@ -64,6 +70,7 @@ def setInitial(self, initial): """ self.__fitrepr = None from diffpy.pdfgui.control.fitting import Fitting + try: self.__initial = float(initial) return @@ -72,7 +79,7 @@ def setInitial(self, initial): if isinstance(initial, Fitting): self.__initial = "=" + initial.name self.__fitrepr = repr(initial) - elif isinstance(initial, six.string_types) and initial[:1] == '=': + elif isinstance(initial, six.string_types) and initial[:1] == "=": self.__initial = initial self.__findLinkedFitting() else: @@ -115,10 +122,9 @@ def initialValue(self): return float(value) def __getLinkedValue(self): - """Private retrieval of parameter value from linked Fitting. - """ + """Private retrieval of parameter value from linked Fitting.""" # Check to see if the fit name has a ':' in it - isplit = self.__initial.split(':') + isplit = self.__initial.split(":") # Who needs regular expressions? try: if len(isplit) == 1: @@ -126,7 +132,7 @@ def __getLinkedValue(self): fitname = self.__initial[1:] else: srcidx = int(isplit[-1]) - fitname = (':'.join(isplit[:-1]))[1:] + fitname = (":".join(isplit[:-1]))[1:] except ValueError: # __initial should be in the form "=fitname[:srcidx]" raise ControlError("Malformed linked parameter %s" % self.__initial) @@ -137,7 +143,9 @@ def __getLinkedValue(self): try: srcpar = srcfit.parameters[srcidx] except KeyError: - raise ControlKeyError("Fitting '%s' has no parameter %s" % (fitname, srcidx)) + raise ControlKeyError( + "Fitting '%s' has no parameter %s" % (fitname, srcidx) + ) if srcpar.refined is not None: value = srcpar.refined @@ -155,18 +163,19 @@ def __findLinkedFitting(self): returns reference to Fitting when found or None """ # Check to see if the fit name has a ':' in it - isplit = self.__initial.split(':') + isplit = self.__initial.split(":") try: srcidx = int(isplit[-1]) - fitname = (':'.join(isplit[:-1]))[1:] + fitname = (":".join(isplit[:-1]))[1:] except ValueError: fitname = self.__initial[1:] srcidx = self.idx self.__initial += ":%i" % srcidx from diffpy.pdfgui.control.pdfguicontrol import pdfguicontrol + fits = pdfguicontrol().fits - fitnames = [ f.name for f in fits ] - fitrepres = [ repr(f) for f in fits ] + fitnames = [f.name for f in fits] + fitrepres = [repr(f) for f in fits] # first find linked fitting by name if fitname in fitnames: idx = fitnames.index(fitname) @@ -184,4 +193,5 @@ def __findLinkedFitting(self): ref = None return ref + # End of class Parameter diff --git a/src/diffpy/pdfgui/control/pdfcomponent.py b/src/diffpy/pdfgui/control/pdfcomponent.py index 4325241b..d3ac7903 100644 --- a/src/diffpy/pdfgui/control/pdfcomponent.py +++ b/src/diffpy/pdfgui/control/pdfcomponent.py @@ -13,8 +13,10 @@ # ############################################################################## + class PDFComponent(object): """Common base class.""" + def __init__(self, name): """initialize @@ -22,11 +24,12 @@ def __init__(self, name): """ self.name = name - def close ( self, force = False ): + def close(self, force=False): """close myself force -- if forcibly (no wait) """ pass + # End of file diff --git a/src/diffpy/pdfgui/control/pdfdataset.py b/src/diffpy/pdfgui/control/pdfdataset.py index 48fb53e0..4159ae77 100644 --- a/src/diffpy/pdfgui/control/pdfdataset.py +++ b/src/diffpy/pdfgui/control/pdfdataset.py @@ -23,8 +23,8 @@ from getpass import getuser from diffpy.pdfgui.control.pdfcomponent import PDFComponent -from diffpy.pdfgui.control.controlerrors import \ - ControlKeyError, ControlFileError +from diffpy.pdfgui.control.controlerrors import ControlKeyError, ControlFileError + class PDFDataSet(PDFComponent): """PDFDataSet is a class for experimental PDF data. @@ -56,9 +56,21 @@ class PDFDataSet(PDFComponent): refinableVars -- set (dict) of refinable variable names. """ - persistentItems = [ 'robs', 'Gobs', 'drobs', 'dGobs', 'stype', 'qmax', - 'qdamp', 'qbroad', 'dscale', 'rmin', 'rmax', 'metadata' ] - refinableVars = dict.fromkeys(('qdamp', 'qbroad', 'dscale')) + persistentItems = [ + "robs", + "Gobs", + "drobs", + "dGobs", + "stype", + "qmax", + "qdamp", + "qbroad", + "dscale", + "rmin", + "rmax", + "metadata", + ] + refinableVars = dict.fromkeys(("qdamp", "qbroad", "dscale")) def __init__(self, name): """Initialize. @@ -75,7 +87,7 @@ def clear(self): self.Gobs = [] self.drobs = [] self.dGobs = [] - self.stype = 'X' + self.stype = "X" # user must specify qmax to get termination ripples self.qmax = 0.0 self.qdamp = 0.001 @@ -134,13 +146,14 @@ def read(self, filename): self.readStr(fp.read()) except PDFDataFormatError as err: basename = os.path.basename(filename) - emsg = ("Could not open '%s' due to unsupported file format " + - "or corrupted data. [%s]") % (basename, err) + emsg = ( + "Could not open '%s' due to unsupported file format " + + "or corrupted data. [%s]" + ) % (basename, err) raise ControlFileError(emsg) self.filename = os.path.abspath(filename) return self - def readStr(self, datastring): """read experimental PDF data from a string @@ -150,15 +163,15 @@ def readStr(self, datastring): """ self.clear() # useful regex patterns: - rx = { 'f' : r'[-+]?(\d+(\.\d*)?|\d*\.\d+)([eE][-+]?\d+)?' } + rx = {"f": r"[-+]?(\d+(\.\d*)?|\d*\.\d+)([eE][-+]?\d+)?"} # find where does the data start - res = re.search(r'^#+ start data\s*(?:#.*\s+)*', datastring, re.M) + res = re.search(r"^#+ start data\s*(?:#.*\s+)*", datastring, re.M) # start_data is position where the first data line starts if res: start_data = res.end() else: # find line that starts with a floating point number - regexp = r'^\s*%(f)s' % rx + regexp = r"^\s*%(f)s" % rx res = re.search(regexp, datastring, re.M) if res: start_data = res.start() @@ -168,18 +181,18 @@ def readStr(self, datastring): databody = datastring[start_data:].strip() # find where the metadata starts - metadata = '' - res = re.search(r'^#+\ +metadata\b\n', header, re.M) + metadata = "" + res = re.search(r"^#+\ +metadata\b\n", header, re.M) if res: - metadata = header[res.end():] - header = header[:res.start()] + metadata = header[res.end() :] + header = header[: res.start()] # parse header # stype - if re.search('(x-?ray|PDFgetX)', header, re.I): - self.stype = 'X' - elif re.search('(neutron|PDFgetN)', header, re.I): - self.stype = 'N' + if re.search("(x-?ray|PDFgetX)", header, re.I): + self.stype = "X" + elif re.search("(neutron|PDFgetN)", header, re.I): + self.stype = "N" # qmax regexp = r"\bqmax *= *(%(f)s)\b" % rx res = re.search(regexp, header, re.I) @@ -209,12 +222,12 @@ def readStr(self, datastring): regexp = r"\b(?:temp|temperature|T)\ *=\ *(%(f)s)\b" % rx res = re.search(regexp, header) if res: - self.metadata['temperature'] = float(res.groups()[0]) + self.metadata["temperature"] = float(res.groups()[0]) # doping regexp = r"\b(?:x|doping)\ *=\ *(%(f)s)\b" % rx res = re.search(regexp, header) if res: - self.metadata['doping'] = float(res.groups()[0]) + self.metadata["doping"] = float(res.groups()[0]) # parsing gerneral metadata if metadata: @@ -223,12 +236,12 @@ def readStr(self, datastring): res = re.search(regexp, metadata, re.M) if res: self.metadata[res.groups()[0]] = float(res.groups()[1]) - metadata = metadata[res.end():] + metadata = metadata[res.end() :] else: break # read actual data - robs, Gobs, drobs, dGobs - inf_or_nan = re.compile('(?i)^[+-]?(NaN|Inf)\\b') + inf_or_nan = re.compile("(?i)^[+-]?(NaN|Inf)\\b") has_drobs = True has_dGobs = True # raise PDFDataFormatError if something goes wrong @@ -239,15 +252,13 @@ def readStr(self, datastring): self.robs.append(float(v[0])) self.Gobs.append(float(v[1])) # drobs is valid if all values are defined and positive - has_drobs = (has_drobs and - len(v) > 2 and not inf_or_nan.match(v[2])) + has_drobs = has_drobs and len(v) > 2 and not inf_or_nan.match(v[2]) if has_drobs: v2 = float(v[2]) has_drobs = v2 > 0.0 self.drobs.append(v2) # dGobs is valid if all values are defined and positive - has_dGobs = (has_dGobs and - len(v) > 3 and not inf_or_nan.match(v[3])) + has_dGobs = has_dGobs and len(v) > 3 and not inf_or_nan.match(v[3]) if has_dGobs: v3 = float(v[3]) has_dGobs = v3 > 0.0 @@ -260,11 +271,12 @@ def readStr(self, datastring): raise PDFDataFormatError(err) self.rmin = self.robs[0] self.rmax = self.robs[-1] - if not has_drobs: self.drobs = len(self.robs) * [0.0] - if not has_dGobs: self.dGobs = len(self.robs) * [0.0] + if not has_drobs: + self.drobs = len(self.robs) * [0.0] + if not has_dGobs: + self.dGobs = len(self.robs) * [0.0] return self - def write(self, filename): """Write experimental PDF data to a file. @@ -273,7 +285,7 @@ def write(self, filename): No return value. """ txt = self.writeStr() - f = open(filename, 'w') + f = open(filename, "w") f.write(txt) f.close() return @@ -285,38 +297,43 @@ def writeStr(self): """ lines = [] # write metadata - lines.extend([ - 'History written: ' + time.ctime(), - 'produced by ' + getuser(), - '##### PDFgui' ]) + lines.extend( + [ + "History written: " + time.ctime(), + "produced by " + getuser(), + "##### PDFgui", + ] + ) # stype - if self.stype == 'X': - lines.append('stype=X x-ray scattering') - elif self.stype == 'N': - lines.append('stype=N neutron scattering') + if self.stype == "X": + lines.append("stype=X x-ray scattering") + elif self.stype == "N": + lines.append("stype=N neutron scattering") # qmax if self.qmax == 0: - qmax_line = 'qmax=0 correction not applied' + qmax_line = "qmax=0 correction not applied" else: - qmax_line = 'qmax=%.2f' % self.qmax + qmax_line = "qmax=%.2f" % self.qmax lines.append(qmax_line) # qdamp - lines.append('qdamp=%g' % self.qdamp) + lines.append("qdamp=%g" % self.qdamp) # qbroad - lines.append('qbroad=%g' % self.qbroad) + lines.append("qbroad=%g" % self.qbroad) # dscale - lines.append('dscale=%g' % self.dscale) + lines.append("dscale=%g" % self.dscale) # metadata if len(self.metadata) > 0: - lines.append('# metadata') + lines.append("# metadata") for k, v in self.metadata.items(): - lines.append( "%s=%s" % (k,v) ) + lines.append("%s=%s" % (k, v)) # write data: - lines.append('##### start data') - lines.append('#L r(A) G(r) d_r d_Gr') + lines.append("##### start data") + lines.append("#L r(A) G(r) d_r d_Gr") for i in range(len(self.robs)): - lines.append('%g %g %g %g' % \ - (self.robs[i], self.Gobs[i], self.drobs[i], self.dGobs[i]) ) + lines.append( + "%g %g %g %g" + % (self.robs[i], self.Gobs[i], self.drobs[i], self.dGobs[i]) + ) # that should be it datastring = "\n".join(lines) + "\n" return datastring @@ -333,23 +350,36 @@ def copy(self, other=None): other.clear() # some attributes can be assigned, e.g., robs, Gobs, drobs, dGobs are # constant so they can be shared between copies. - assign_attributes = ( 'robs', 'Gobs', 'drobs', 'dGobs', 'stype', - 'qmax', 'qdamp', 'qbroad', 'dscale', - 'rmin', 'rmax', 'filename' ) + assign_attributes = ( + "robs", + "Gobs", + "drobs", + "dGobs", + "stype", + "qmax", + "qdamp", + "qbroad", + "dscale", + "rmin", + "rmax", + "filename", + ) # for others we will assign a copy - copy_attributes = ( 'metadata', ) + copy_attributes = ("metadata",) for a in assign_attributes: setattr(other, a, getattr(self, a)) for a in copy_attributes: setattr(other, a, copy.deepcopy(getattr(self, a))) return other + # End of class PDFDataSet class PDFDataFormatError(Exception): - """Exception class marking failure to proccess PDF data string. - """ + """Exception class marking failure to proccess PDF data string.""" + pass + # End of file diff --git a/src/diffpy/pdfgui/control/pdfguicontrol.py b/src/diffpy/pdfgui/control/pdfguicontrol.py index 8d74c312..e0816b74 100644 --- a/src/diffpy/pdfgui/control/pdfguicontrol.py +++ b/src/diffpy/pdfgui/control/pdfguicontrol.py @@ -39,6 +39,7 @@ class PDFGuiControl: It has a container of Calculation and Fitting instances. Each Calculation and Fitting has a unique name. """ + def __init__(self, gui=None): """initialize @@ -60,10 +61,10 @@ def reset(self): """clean up for a new project""" self.fits = PDFList() self.plots = PDFList() - self.journal = '' + self.journal = "" self.projfile = None - #self.saved = False + # self.saved = False # a simple thread to handle fitting queue class QueueManager(threading.Thread): @@ -79,11 +80,12 @@ def run(self): except ControlError as error: gui = self.control.gui if gui: - gui.postEvent(gui.ERROR, " %s"%error.info) + gui.postEvent(gui.ERROR, " %s" % error.info) else: - print(" %s"%error.info) + print(" %s" % error.info) # another check before go to sleep - if not self.running: break + if not self.running: + break time.sleep(1) def startQueue(self): @@ -100,7 +102,7 @@ def checkQueue(self): # No fitting in the queue is running. try: self.lock.acquire() - if len(self.fittingQueue) > 0 : + if len(self.fittingQueue) > 0: self.currentFitting = self.fittingQueue.pop(0) else: self.currentFitting = None @@ -110,7 +112,7 @@ def checkQueue(self): self.currentFitting.start() - def enqueue(self, fits, enter = True): + def enqueue(self, fits, enter=True): """enqueue or dequeue fittings fits -- list of fittings to be queued/dequeued @@ -142,7 +144,7 @@ def enqueue(self, fits, enter = True): finally: self.lock.release() - def close(self, force = True): + def close(self, force=True): """close a project force -- if exit forciably @@ -156,8 +158,7 @@ def close(self, force = True): self.reset() def exit(self): - """exit when program finished - """ + """exit when program finished""" self.close() if self.queueManager.is_alive(): self.queueManager.running = False @@ -204,7 +205,7 @@ def newStructure(self, targetID, name, position=None): targetID.add(struct, position) return struct - def loadStructure(self, targetID, filename, name = None, position=None): + def loadStructure(self, targetID, filename, name=None, position=None): """add blank structure to a Fitting targetID -- reference to Fitting @@ -222,7 +223,7 @@ def loadStructure(self, targetID, filename, name = None, position=None): targetID.add(struct, position) return struct - def loadDataset(self, targetID, filename, name = None, position=None): + def loadDataset(self, targetID, filename, name=None, position=None): """load Dataset from a file to a Fitting targetID -- reference to Fitting @@ -236,20 +237,19 @@ def loadDataset(self, targetID, filename, name = None, position=None): if name is None: name = os.path.basename(filename) - #insert to target + # insert to target dataset = FitDataSet(name) dataset.readObs(filename) targetID.add(dataset, position) return dataset - def add(self, ID, position = None): + def add(self, ID, position=None): """add fitting/calculation to internal list Id -- reference to the object to be inserted position -- where the object is to be inserted, default is last """ - if not isinstance(ID, Fitting) and \ - not isinstance(ID, Calculation): + if not isinstance(ID, Fitting) and not isinstance(ID, Calculation): raise ControlTypeError("Can't add %s to list" % self.__class__.__name__) if position is not None: self.fits.insert(position, ID) @@ -334,17 +334,17 @@ def paste(self, dup, target=None, new_name=None, position=None): target.add(o, position) return o - def load(self, projfile): """load project from projfile. projfile -- a zip file of everything """ + def _nameParser(namelist): """parse the zipfile name list to get a file tree""" fileTree = {} for name in namelist: - subs = name.split('/') + subs = name.split("/") pathDict = fileTree for x in subs[:-1]: # if no node has been created @@ -353,7 +353,7 @@ def _nameParser(namelist): pathDict = pathDict[x] # check if the entry is a leaf(file, not folder) - if subs[-1] != '': + if subs[-1] != "": pathDict[subs[-1]] = None return fileTree @@ -370,7 +370,7 @@ def _nameParser(namelist): emsg_invalid_file = "Invalid or corrupted project %s." % projfile z = None try: - z = zipfile.ZipFile(projfile, 'r') + z = zipfile.ZipFile(projfile, "r") z.fileTree = _nameParser(z.namelist()) if len(z.fileTree) == 0: @@ -379,20 +379,20 @@ def _nameParser(namelist): rootDict = next(iter(z.fileTree.values())) projName = next(iter(z.fileTree.keys())) - if 'journal' in rootDict: - self.journal = asunicode(z.read(projName + '/journal')) + if "journal" in rootDict: + self.journal = asunicode(z.read(projName + "/journal")) # all the fitting and calculations - #NOTE: It doesn't hurt to keep backward compatibility + # NOTE: It doesn't hurt to keep backward compatibility # old test project may not have file 'fits' - if 'fits' in rootDict: - ftxt = asunicode(z.read(projName + '/fits')) + if "fits" in rootDict: + ftxt = asunicode(z.read(projName + "/fits")) fitnames = ftxt.splitlines() else: - fitnames = [ x for x in rootDict.keys() if rootDict[x] is not None] + fitnames = [x for x in rootDict.keys() if rootDict[x] is not None] for name in fitnames: - if not name: # empty string + if not name: # empty string continue fit = Fitting(name) # fitting name stored in rootDict should be quoted @@ -401,7 +401,7 @@ def _nameParser(namelist): if rdname not in rootDict: rdname = name if rdname in rootDict: - org = fit.load(z, projName + '/' + rdname + '/') + org = fit.load(z, projName + "/" + rdname + "/") else: # it's simply a blank fitting, has no info in proj file yet org = fit.organization() @@ -413,11 +413,11 @@ def _nameParser(namelist): # close input file if opened finally: - if z: z.close() + if z: + z.close() return organizations - def save(self, projfile=None): """Save project to projfile, default projfile is self.projfile @@ -444,19 +444,19 @@ def save(self, projfile=None): fitnames = [] z = None tmpfilename = None - try : + try: tmpfd, tmpfilename = tempfile.mkstemp() os.close(tmpfd) - z = zipfile.ZipFile(tmpfilename, 'w', zipfile.ZIP_DEFLATED) + z = zipfile.ZipFile(tmpfilename, "w", zipfile.ZIP_DEFLATED) # fits also contain calculations for fit in self.fits: name = fit.name - fit.save(z, projName + '/' + quote_plain(fit.name) + '/') + fit.save(z, projName + "/" + quote_plain(fit.name) + "/") fitnames.append(name) if self.journal: - z.writestr(projName + '/journal', asunicode(self.journal)) - ftxt = '\n'.join(fitnames) - z.writestr(projName + '/fits', asunicode(ftxt)) + z.writestr(projName + "/journal", asunicode(self.journal)) + ftxt = "\n".join(fitnames) + z.writestr(projName + "/fits", asunicode(ftxt)) z.close() shutil.copyfile(tmpfilename, self.projfile) @@ -472,8 +472,7 @@ def save(self, projfile=None): return - - def plot (self, xItem, yItems, Ids, shift = 1.0, dry=False): + def plot(self, xItem, yItems, Ids, shift=1.0, dry=False): """Make a 2D plot xItem -- x data item name @@ -483,24 +482,25 @@ def plot (self, xItem, yItems, Ids, shift = 1.0, dry=False): dry -- not a real plot, only check if plot is valid """ from diffpy.pdfgui.control.plotter import Plotter + plotter = Plotter() plotter.plot(xItem, yItems, Ids, shift, dry) self.plots.append(plotter) def start(self, IDlist): - """execute Calculations and Fittings in IDlist. - """ + """execute Calculations and Fittings in IDlist.""" self.redirectStdout() - fits = [ ID for ID in IDlist if isinstance(ID, Fitting) ] + fits = [ID for ID in IDlist if isinstance(ID, Fitting)] # only add calcs which is not in fits, because fits will automatically run calcs under it anyway - calcs = [ ID for ID in IDlist if isinstance(ID, Calculation) and ID.owner not in fits] + calcs = [ + ID for ID in IDlist if isinstance(ID, Calculation) and ID.owner not in fits + ] for calc in calcs: calc.start() self.enqueue(fits) def stop(self): - """stop all Fittings - """ + """stop all Fittings""" self.enqueue(self.fits, False) for id in self.fits: if isinstance(id, Fitting): @@ -517,6 +517,7 @@ def redirectStdout(self): This redirect engine output to StringIO if not done yet. """ from diffpy.pdffit2 import redirect_stdout, output + if output.stdout is sys.stdout: redirect_stdout(six.StringIO()) return @@ -524,12 +525,16 @@ def redirectStdout(self): def getEngineOutput(self): """Get the output from the engine.""" from diffpy.pdffit2 import output, redirect_stdout + txt = output.stdout.getvalue() output.stdout.close() redirect_stdout(six.StringIO()) return txt + _pdfguicontrol = None + + def pdfguicontrol(*args, **kwargs): """This function will return the single instance of class PDFGuiControl""" global _pdfguicontrol @@ -537,6 +542,7 @@ def pdfguicontrol(*args, **kwargs): _pdfguicontrol = PDFGuiControl(*args, **kwargs) return _pdfguicontrol + def _importByName(mname, name): try: module = __import__(mname, globals(), locals(), [name]) @@ -544,31 +550,34 @@ def _importByName(mname, name): return None return getattr(module, name) + def _find_global(moduleName, clsName): - #from diffpy.pdfgui.control.parameter import Parameter - moduleName = 'diffpy.pdfgui.control.' + moduleName.split('.')[-1] - m = _importByName(moduleName,clsName) + # from diffpy.pdfgui.control.parameter import Parameter + moduleName = "diffpy.pdfgui.control." + moduleName.split(".")[-1] + m = _importByName(moduleName, clsName) return m class CtrlUnpickler: - '''Occasionally the project file may be generated on a platform where + """Occasionally the project file may be generated on a platform where PYTHONPATH is not correctly set up. CtrlUnpickler will transform the module path in the project file to be relative to diffpy so that it can be safely loaded. Only constraints and parameters need this class to un- pickle. - ''' + """ + @staticmethod def loads(s): try: return pickle.loads(s) except ImportError as err: - missedModule = str(err).split(' ')[-1] - if missedModule.find('pdfgui.control') == -1: + missedModule = str(err).split(" ")[-1] + if missedModule.find("pdfgui.control") == -1: raise err f = six.StringIO(s) unpickler = pickle.Unpickler(f) unpickler.find_global = _find_global return unpickler.load() + # End of file diff --git a/src/diffpy/pdfgui/control/pdfguimacros.py b/src/diffpy/pdfgui/control/pdfguimacros.py index d522c4c5..91d78ed2 100644 --- a/src/diffpy/pdfgui/control/pdfguimacros.py +++ b/src/diffpy/pdfgui/control/pdfguimacros.py @@ -23,8 +23,17 @@ from diffpy.pdfgui.control.controlerrors import ControlValueError from diffpy.pdfgui.control.fitdataset import FitDataSet -def makeRSeries(control, fit, maxfirst = None, maxlast = None, maxstep = None, - minfirst = None, minlast = None, minstep = None): + +def makeRSeries( + control, + fit, + maxfirst=None, + maxlast=None, + maxstep=None, + minfirst=None, + minlast=None, + minstep=None, +): """Make an series of fits with an increasing r-range. The new fits are appended to the end of any current fits in the control. @@ -43,35 +52,43 @@ def makeRSeries(control, fit, maxfirst = None, maxlast = None, maxstep = None, # Check to see if the input values are correct. # MIN-MIN: FIRST < LAST - if minfirst is not None and minlast is not None\ - and not minfirst < minlast: - message = "The first value of the minimum (%.2f)\ + if minfirst is not None and minlast is not None and not minfirst < minlast: + message = ( + "The first value of the minimum (%.2f)\ \nmust be less than the last value of the\ - \nminimum (%.2f)" % (minfirst, minlast) + \nminimum (%.2f)" + % (minfirst, minlast) + ) raise ControlValueError(message) # MAX-MAX: FIRST < LAST - if maxfirst is not None and maxlast is not None\ - and not maxfirst < maxlast: - message = "The first value of the maximum (%.2f)\ + if maxfirst is not None and maxlast is not None and not maxfirst < maxlast: + message = ( + "The first value of the maximum (%.2f)\ \nmust be less than the last value of the\ - \nmaximum (%.2f)" % (maxfirst, maxlast) + \nmaximum (%.2f)" + % (maxfirst, maxlast) + ) raise ControlValueError(message) # MAX > MIN: FIRST-FIRST - if maxfirst is not None and minfirst is not None\ - and not maxfirst > minfirst: - message = "The first value of the fit maximum (%.2f)\ + if maxfirst is not None and minfirst is not None and not maxfirst > minfirst: + message = ( + "The first value of the fit maximum (%.2f)\ \nmust be greater than first value of the fit\ - \nminimum (%.2f)." % (maxfirst, minfirst) + \nminimum (%.2f)." + % (maxfirst, minfirst) + ) raise ControlValueError(message) # MAX > MIN: LAST-LAST - if maxlast is not None and minlast is not None\ - and not maxlast > minlast: - message = "The last value of the fit maximum (%.2f)\ + if maxlast is not None and minlast is not None and not maxlast > minlast: + message = ( + "The last value of the fit maximum (%.2f)\ \nmust be greater than last value of the fit\ - \nminimum (%.2f)." % (maxlast, minlast) + \nminimum (%.2f)." + % (maxlast, minlast) + ) raise ControlValueError(message) # STEP > 0 @@ -92,13 +109,15 @@ def makeRSeries(control, fit, maxfirst = None, maxlast = None, maxstep = None, maxlist = [] minlist = [] if maxfirst is not None: - if maxstep is None: maxstep = minstep - maxrange = int((maxlast-maxfirst)/(1.0*maxstep)+1) - maxlist = [maxfirst + i*maxstep for i in range(maxrange)] + if maxstep is None: + maxstep = minstep + maxrange = int((maxlast - maxfirst) / (1.0 * maxstep) + 1) + maxlist = [maxfirst + i * maxstep for i in range(maxrange)] if minfirst is not None: - if minstep is None: minstep = maxstep - minrange = int((minlast-minfirst)/(1.0*minstep)+1) - minlist = [minfirst + i*minstep for i in range(minrange)] + if minstep is None: + minstep = maxstep + minrange = int((minlast - minfirst) / (1.0 * minstep) + 1) + minlist = [minfirst + i * minstep for i in range(minrange)] # Resize the lists to the length of the shortest serieslen = min(len(maxlist), len(minlist)) @@ -106,13 +125,13 @@ def makeRSeries(control, fit, maxfirst = None, maxlast = None, maxstep = None, maxlist = maxlist[:serieslen] minlist = minlist[:serieslen] else: - serieslen = max(len(maxlist), len(minlist)) + serieslen = max(len(maxlist), len(minlist)) basename = fit.name fits = [] - newname = '' - lastname = '' + newname = "" + lastname = "" fitcopy = control.copy(fit) # Duplicate the original fit and change the appropriate parameters. for i in range(serieslen): @@ -132,24 +151,30 @@ def makeRSeries(control, fit, maxfirst = None, maxlast = None, maxstep = None, # Check to see that the values are in bounds and sensical if fitrmin < ds.rmin or fitrmin >= ds.rmax: - message = "Fit minimum (%.2f) is outside the data range\ + message = ( + "Fit minimum (%.2f) is outside the data range\ \n[%.2f, %.2f].\ - \nAdjust the range of the series."\ - % (fitrmin, ds.rmin, ds.rmax) + \nAdjust the range of the series." + % (fitrmin, ds.rmin, ds.rmax) + ) raise ControlValueError(message) if fitrmax <= ds.rmin or fitrmax > ds.rmax: - message = "Fit maximum (%.2f) is outside the data range\ + message = ( + "Fit maximum (%.2f) is outside the data range\ \n[%.2f, %.2f].\ - \nAdjust the range of the series."\ - % (fitrmax, ds.rmin, ds.rmax) + \nAdjust the range of the series." + % (fitrmax, ds.rmin, ds.rmax) + ) raise ControlValueError(message) if fitrmin >= fitrmax: - message = "Fit minimum (%.2f) is greater than the\ + message = ( + "Fit minimum (%.2f) is greater than the\ \nmaximum (%.2f).\ - \nIncrease maxstep or reduce minstep." % (fitrmin, fitrmax) + \nIncrease maxstep or reduce minstep." + % (fitrmin, fitrmax) + ) raise ControlValueError(message) - # Set the values if all is well if minlist: ds.fitrmin = fitrmin @@ -164,7 +189,7 @@ def makeRSeries(control, fit, maxfirst = None, maxlast = None, maxstep = None, # Now paste the copy into the control. newname = "%s-(%.2f,%.2f)" % (basename, fitrmin, fitrmax) - o = control.paste(fitcopy, new_name = newname) + o = control.paste(fitcopy, new_name=newname) fits.append(o) return [f.organization() for f in fits] @@ -216,7 +241,8 @@ def makeTemperatureSeries(control, fit, paths, temperatures): st = dataset.getFitSamplingType() newdataset.setFitSamplingType(st, rstep) doping = dataset.metadata.get("doping") - if doping is None: doping = 0.0 + if doping is None: + doping = 0.0 newdataset.metadata["doping"] = doping newdataset.constraints = copy.deepcopy(dataset.constraints) @@ -234,11 +260,12 @@ def makeTemperatureSeries(control, fit, paths, temperatures): # Now paste the copy into the control. fitnewname = "%s-T%i=%g" % (fitbasename, i + 1, temperatures[i]) - o = control.paste(fitcopy, new_name = fitnewname) + o = control.paste(fitcopy, new_name=fitnewname) fits.append(o) return [f.organization() for f in fits] + # Doping Series def makeDopingSeries(control, fit, base, dopant, paths, doping): """Make a temperature series. @@ -258,9 +285,9 @@ def makeDopingSeries(control, fit, base, dopant, paths, doping): base = base.title() dopant = dopant.title() if not is_element(base): - raise ControlValueError("'%s' is not an element!"%base) + raise ControlValueError("'%s' is not an element!" % base) if not is_element(dopant): - raise ControlValueError("'%s' is not an element!"%dopant) + raise ControlValueError("'%s' is not an element!" % dopant) # Make sure that base and dopant are in the structure file(s) hasBase = False @@ -271,7 +298,8 @@ def makeDopingSeries(control, fit, base, dopant, paths, doping): hasBase = True if atom.element == dopant: hasDopant = True - if hasBase and hasDopant: break + if hasBase and hasDopant: + break if not hasBase: message = "The template structure does not contain the base atom." @@ -286,7 +314,6 @@ def makeDopingSeries(control, fit, base, dopant, paths, doping): message = "Can't apply macro to fits with multiple datasets." raise ControlValueError(message) - fits = [] # holds all of the other information about the dataset fitbasename = fit.name @@ -317,7 +344,8 @@ def makeDopingSeries(control, fit, base, dopant, paths, doping): st = dataset.getFitSamplingType() newdataset.setFitSamplingType(st, rstep) temperature = dataset.metadata.get("temperature") - if temperature is None: temperature = 300.0 + if temperature is None: + temperature = 300.0 newdataset.metadata["temperature"] = temperature newdataset.constraints = copy.deepcopy(dataset.constraints) @@ -333,8 +361,7 @@ def makeDopingSeries(control, fit, base, dopant, paths, doping): if A.element == dopant: A.occupancy = doping[i] if A.element == base: - A.occupancy = 1-doping[i] - + A.occupancy = 1 - doping[i] # Set the parameters to the previous fit's name, if one exists. if fitlastname: @@ -344,17 +371,19 @@ def makeDopingSeries(control, fit, base, dopant, paths, doping): # Now paste the copy into the control. fitnewname = "%s-%1.4f" % (fitbasename, doping[i]) - o = control.paste(fitcopy, new_name = fitnewname) + o = control.paste(fitcopy, new_name=fitnewname) fits.append(o) return [f.organization() for f in fits] + if __name__ == "__main__": from diffpy.pdfgui.control.pdfguicontrol import PDFGuiControl + control = PDFGuiControl() control.load("../../tests/testdata/ni.ddp") fit = control.fits[0] olist = makeRSeries(control, fit, 5, 20, 5) - print('\n'.join(f[0].name for f in olist)) + print("\n".join(f[0].name for f in olist)) # End of file diff --git a/src/diffpy/pdfgui/control/pdflist.py b/src/diffpy/pdfgui/control/pdflist.py index 2e5bbe42..00ec4a13 100644 --- a/src/diffpy/pdfgui/control/pdflist.py +++ b/src/diffpy/pdfgui/control/pdflist.py @@ -15,10 +15,12 @@ from diffpy.pdfgui.control.controlerrors import ControlKeyError + class PDFList(list): """list class of PDFComponent, which can be accessed through index or a name string """ + def __init__(self, *args): """Initialize @@ -93,7 +95,7 @@ def keys(self): return: list of names """ - return [ x.name for x in self ] + return [x.name for x in self] def values(self): """Get all held objects @@ -107,6 +109,7 @@ def items(self): return: a list of tuple ( name, object) """ - return [ (x.name, x) for x in self ] + return [(x.name, x) for x in self] + # End of file diff --git a/src/diffpy/pdfgui/control/pdfstructure.py b/src/diffpy/pdfgui/control/pdfstructure.py index 67839f12..12e383c4 100644 --- a/src/diffpy/pdfgui/control/pdfstructure.py +++ b/src/diffpy/pdfgui/control/pdfstructure.py @@ -18,8 +18,7 @@ from diffpy.structure import PDFFitStructure from diffpy.pdfgui.control.pdfcomponent import PDFComponent -from diffpy.pdfgui.control.controlerrors import \ - ControlKeyError, ControlFileError +from diffpy.pdfgui.control.controlerrors import ControlKeyError, ControlFileError class PDFStructure(PDFComponent, PDFFitStructure): @@ -36,8 +35,7 @@ def __init__(self, name, *args, **kwargs): PDFFitStructure.__init__(self, *args, **kwargs) return - - def read(self, filename, format='auto'): + def read(self, filename, format="auto"): """Load structure from a file, raise ControlFileError for invalid or unknown structure format. @@ -49,16 +47,16 @@ def read(self, filename, format='auto'): See Structure.read() for more info. """ from diffpy.structure import StructureFormatError + try: p = PDFFitStructure.read(self, filename, format) except StructureFormatError as err: import os.path - emsg = "Unable to read file '%s'\n%s." % ( - os.path.basename(filename), err) + + emsg = "Unable to read file '%s'\n%s." % (os.path.basename(filename), err) raise ControlFileError(emsg) return p - def copy(self, other=None): """copy self to other. if other is None, create an instance @@ -73,12 +71,11 @@ def copy(self, other=None): other[:] = copy.deepcopy(self[:]) return other - # dictionary of allowed keys from self.pdffit dictionary, # that can be used in setvar and getvar methods. - _allowed_pdffit_vars = dict.fromkeys(('spdiameter', 'stepcut', - 'delta1', 'delta2', 'sratio', 'rcut')) - + _allowed_pdffit_vars = dict.fromkeys( + ("spdiameter", "stepcut", "delta1", "delta2", "sratio", "rcut") + ) def setvar(self, var, value): """assign to data member using PdfFit-style variable @@ -93,29 +90,29 @@ def setvar(self, var, value): """ barevar = var.strip() fvalue = float(value) - parenthesis = re.match(r'^(\w+)\((\d+)\)$', barevar) + parenthesis = re.match(r"^(\w+)\((\d+)\)$", barevar) # common error message emsg = "Invalid PdfFit phase variable %r" % barevar - if barevar in ('pscale'): - self.pdffit['scale'] = fvalue + if barevar in ("pscale"): + self.pdffit["scale"] = fvalue elif barevar in PDFStructure._allowed_pdffit_vars: self.pdffit[barevar] = fvalue - elif barevar == 'lat(1)': + elif barevar == "lat(1)": self.lattice.setLatPar(a=fvalue) - elif barevar == 'lat(2)': + elif barevar == "lat(2)": self.lattice.setLatPar(b=fvalue) - elif barevar == 'lat(3)': + elif barevar == "lat(3)": self.lattice.setLatPar(c=fvalue) - elif barevar == 'lat(4)': + elif barevar == "lat(4)": self.lattice.setLatPar(alpha=fvalue) - elif barevar == 'lat(5)': + elif barevar == "lat(5)": self.lattice.setLatPar(beta=fvalue) - elif barevar == 'lat(6)': + elif barevar == "lat(6)": self.lattice.setLatPar(gamma=fvalue) elif parenthesis: pvar = parenthesis.group(1) idx = int(parenthesis.group(2)) - atom = self[idx-1] + atom = self[idx - 1] if pvar == "x": atom.xyz[0] = fvalue elif pvar == "y": @@ -125,15 +122,14 @@ def setvar(self, var, value): elif pvar == "occ": atom.occupancy = fvalue elif pvar in ("u11", "u22", "u33", "u12", "u13", "u23"): - i, j = int(pvar[1]) - 1, int(pvar[2]) - 1 - atom.U[i,j], atom.U[j,i] = fvalue, fvalue + i, j = int(pvar[1]) - 1, int(pvar[2]) - 1 + atom.U[i, j], atom.U[j, i] = fvalue, fvalue else: raise ControlKeyError(emsg) else: raise ControlKeyError(emsg) return - def getvar(self, var): """obtain value corresponding to PdfFit phase variable var This can be used when guessing Parameter values from constraints @@ -147,29 +143,29 @@ def getvar(self, var): returns value of var """ barevar = var.strip() - parenthesis = re.match(r'^(\w+)\((\d+)\)$', barevar) + parenthesis = re.match(r"^(\w+)\((\d+)\)$", barevar) # common error message emsg = "Invalid PdfFit phase variable %r" % barevar - if barevar in ('pscale'): - value = self.pdffit['scale'] + if barevar in ("pscale"): + value = self.pdffit["scale"] elif barevar in PDFStructure._allowed_pdffit_vars: value = self.pdffit[barevar] - elif barevar == 'lat(1)': + elif barevar == "lat(1)": value = self.lattice.a - elif barevar == 'lat(2)': + elif barevar == "lat(2)": value = self.lattice.b - elif barevar == 'lat(3)': + elif barevar == "lat(3)": value = self.lattice.c - elif barevar == 'lat(4)': + elif barevar == "lat(4)": value = self.lattice.alpha - elif barevar == 'lat(5)': + elif barevar == "lat(5)": value = self.lattice.beta - elif barevar == 'lat(6)': + elif barevar == "lat(6)": value = self.lattice.gamma elif parenthesis: pvar = parenthesis.group(1) idx = int(parenthesis.group(2)) - atom = self[idx-1] + atom = self[idx - 1] if pvar == "x": value = atom.xyz[0] elif pvar == "y": @@ -179,8 +175,8 @@ def getvar(self, var): elif pvar == "occ": value = atom.occupancy elif pvar in ("u11", "u22", "u33", "u12", "u13", "u23"): - i, j = int(pvar[1]) - 1, int(pvar[2]) - 1 - value = atom.U[i,j] + i, j = int(pvar[1]) - 1, int(pvar[2]) - 1 + value = atom.U[i, j] else: raise ControlKeyError(emsg) else: @@ -189,6 +185,7 @@ def getvar(self, var): value = float(value) return value + # End of class PDFStructure # End of file diff --git a/src/diffpy/pdfgui/control/plotter.py b/src/diffpy/pdfgui/control/plotter.py index c7697e31..d475e2a2 100644 --- a/src/diffpy/pdfgui/control/plotter.py +++ b/src/diffpy/pdfgui/control/plotter.py @@ -19,43 +19,69 @@ from diffpy.pdfgui.gui.extendedplotframe import ExtendedPlotFrame # Preset plotting style -colors = ("red","blue","magenta","cyan","green","yellow", #"black", - "darkRed", "darkBlue","darkMagenta", "darkCyan", "darkGreen","darkYellow") -lines = ('solid','dash','dot','dashDot') -symbols = ("circle","square","triangle","diamond")#,"cross","xCross") +colors = ( + "red", + "blue", + "magenta", + "cyan", + "green", + "yellow", # "black", + "darkRed", + "darkBlue", + "darkMagenta", + "darkCyan", + "darkGreen", + "darkYellow", +) +lines = ("solid", "dash", "dot", "dashDot") +symbols = ("circle", "square", "triangle", "diamond") # ,"cross","xCross") # this is to map 'r' to what it is supposed to be. For example, when user asks # for plotting 'Gobs' against 'r', the real data objects are 'Gobs' and 'robs' -transdict = { 'Gobs':'robs', - 'Gcalc':'rcalc','Gdiff':'rcalc','Gtrunc':'rcalc','crw':'rcalc'} -baselineStyle = {'with':'lines','line':'solid','color':'black','width':1, 'legend':'_nolegend_'} +transdict = { + "Gobs": "robs", + "Gcalc": "rcalc", + "Gdiff": "rcalc", + "Gtrunc": "rcalc", + "crw": "rcalc", +} +baselineStyle = { + "with": "lines", + "line": "solid", + "color": "black", + "width": 1, + "legend": "_nolegend_", +} + def _transName(name): - '''translate name of y object + """translate name of y object This is mainly for plotting of parameters. GUI will pass in a integer to indicate which parameter to be plotted. However, in data storage the parameter is denoted as '@n' name -- name of data item - ''' + """ if isinstance(name, int): - rv = '@' + str(name) + rv = "@" + str(name) else: rv = str(name) return rv def _fullName(dataId): - '''construct full name''' + """construct full name""" from diffpy.pdfgui.control.fitting import Fitting - if hasattr(dataId, 'owner') and isinstance(dataId.owner, Fitting): + + if hasattr(dataId, "owner") and isinstance(dataId.owner, Fitting): return _fullName(dataId.owner) + "/" + dataId.name else: return dataId.name + def _buildStyle(plotter, name, group, yNames): - '''trying to figure out a good style + """trying to figure out a good style 1. generally we want line style for Gcalc, Gdiff, crw, symbol style for Gobs, and line-symbol style for the rest @@ -66,45 +92,47 @@ def _buildStyle(plotter, name, group, yNames): group -- which group the curve is in (group = -1 means it is the only group) yNames -- all y to be plotted return: style dictionay - ''' - if name in ('Gcalc', 'Gdiff', 'crw'): + """ + if name in ("Gcalc", "Gdiff", "crw"): style = plotter.buildLineStyle() - style['line'] = 'solid' - elif name in ('Gobs', 'Gtrunc'): + style["line"] = "solid" + elif name in ("Gobs", "Gtrunc"): style = plotter.buildSymbolStyle() # Use open circle always - style['symbolColor'] = 'white' - style['symbol'] = 'circle' - style['symbolSize'] = 6 + style["symbolColor"] = "white" + style["symbol"] = "circle" + style["symbolSize"] = 6 else: style = plotter.buildLineSymbolStyle() - style['line'] = 'dash' - style['symbol'] = 'circle' - style['symbolSize'] = 8 + style["line"] = "dash" + style["symbol"] = "circle" + style["symbolSize"] = 8 # We only care about how to arrange Gdiff Gobs Gcalc Gtrunc crw nicely if group < 0: # use fixed style for single PDFFit picture - if name == 'Gcalc': - style['color'] = 'red' - elif name in ('Gobs', 'Gtrunc'): - style['color'] = 'blue' - elif name in ('Gdiff', 'crw'): - style['color'] = 'green' + if name == "Gcalc": + style["color"] = "red" + elif name in ("Gobs", "Gtrunc"): + style["color"] = "blue" + elif name in ("Gdiff", "crw"): + style["color"] = "green" else: # make sure Gdiff, Gtrunc, Gobs, crw are having same color - if name in ('Gobs', 'Gtrunc', 'Gdiff', 'Gcalc', 'crw'): - style['color'] = colors[group%len(colors)] - if name == 'Gcalc': + if name in ("Gobs", "Gtrunc", "Gdiff", "Gcalc", "crw"): + style["color"] = colors[group % len(colors)] + if name == "Gcalc": # for visual effect, change Gcalc to black if it's going to be plotted against Gobs/Gtrunc - if 'Gobs' in yNames or 'Gtrunc' in yNames: - style['color'] = 'black' + if "Gobs" in yNames or "Gtrunc" in yNames: + style["color"] = "black" return style + class Plotter(PDFComponent): - """Plots a single graph. It can have multiple curves. """ + """Plots a single graph. It can have multiple curves.""" + __plotWindowNumber = 1 class Curve: @@ -133,6 +161,7 @@ class Curve: initialized -- if curve has been inserted dataChanged -- if curve data has changed """ + def __init__(self, name, plotwnd, xStr, yStr, steps, ids, offset, style): """initialize @@ -169,24 +198,24 @@ def __init__(self, name, plotwnd, xStr, yStr, steps, ids, offset, style): self.initialized = False self.dataChanged = False - #validate user's choice + # validate user's choice self.validate() def validate(self): - """ validate(self) --> check if the curve is valid. Validity + """validate(self) --> check if the curve is valid. Validity is broken: (1) when xStr or yStr doesn't refer to a legal vector (2) when sizes of xStr and yStr don't match """ bItemIsVector = False - if self.xStr in ('r', 'rcalc', 'robs'): - if self.yStr not in ('Gobs', 'Gcalc', 'Gdiff', 'Gtrunc','crw'): + if self.xStr in ("r", "rcalc", "robs"): + if self.yStr not in ("Gobs", "Gcalc", "Gdiff", "Gtrunc", "crw"): emsg = "x={}, y={} don't match".format(self.xStr, self.yStr) raise ControlConfigError(emsg) bItemIsVector = True - elif self.xStr in ('Gobs', 'Gcalc', 'Gdiff', 'Gtrunc','crw'): + elif self.xStr in ("Gobs", "Gcalc", "Gdiff", "Gtrunc", "crw"): raise ControlConfigError("%s can't be x axis" % self.xStr) - elif self.yStr in ('Gobs', 'Gcalc', 'Gdiff', 'Gtrunc','crw'): + elif self.yStr in ("Gobs", "Gcalc", "Gdiff", "Gtrunc", "crw"): # Get called when x is not r but y is not Gobs, Gtrunc Gdiff... raise ControlConfigError("%s can only be plotted against r" % self.yStr) @@ -196,19 +225,23 @@ def validate(self): # (3) self.allSteps # The logic below make sure only one of them can be true. if bItemIsVector: - if self.bMultiData or self.bMultiStep: - emsg = ("({}, {}) can't be plotted with multiple " - "refinements/steps").format(self.xStr, self.yStr) + if self.bMultiData or self.bMultiStep: + emsg = ( + "({}, {}) can't be plotted with multiple " "refinements/steps" + ).format(self.xStr, self.yStr) raise ControlConfigError(emsg) else: - if not self.bMultiData and not self.bMultiStep: - raise ControlConfigError("(%s, %s) is a single point" % (self.xStr, self.yStr)) + if not self.bMultiData and not self.bMultiStep: + raise ControlConfigError( + "(%s, %s) is a single point" % (self.xStr, self.yStr) + ) elif self.bMultiData and self.bMultiStep: - emsg = ("({}, {}) can't be plotted with both multiple " - "refinements and multiple steps").format(self.xStr, self.yStr) + emsg = ( + "({}, {}) can't be plotted with both multiple " + "refinements and multiple steps" + ).format(self.xStr, self.yStr) raise ControlConfigError(emsg) - def notify(self, changedIds=None, plotwnd=None): """notify Curve object certain data is updated @@ -226,7 +259,7 @@ def notify(self, changedIds=None, plotwnd=None): affectedIds.append(id) break - #If the change doesn't affect any id, do nothing + # If the change doesn't affect any id, do nothing if not affectedIds: return False else: @@ -234,11 +267,11 @@ def notify(self, changedIds=None, plotwnd=None): # translation may be required xStr = self.xStr - if xStr == 'r': + if xStr == "r": xStr = transdict.get(self.yStr, xStr) if self.bMultiData: - #Local list is maintained here + # Local list is maintained here if self.xData is None: self.xData = [None] * len(self.ids) if self.yData is None: @@ -246,23 +279,23 @@ def notify(self, changedIds=None, plotwnd=None): for id in affectedIds: i = self.ids.index(id) self.yData[i] = id.getData(self.yStr, -1) - if xStr == 'step': + if xStr == "step": raise AssertionError("Can not plot against step") - elif xStr == 'index': + elif xStr == "index": self.xData[i] = i else: self.xData[i] = id.getData(xStr, -1) else: # affectedIds has only one member - if self.bMultiStep: - steps = None # None to get the whole steps + if self.bMultiStep: + steps = None # None to get the whole steps else: - steps = -1 # + steps = -1 # # plot multiple refinement steps for a single dataId # in deed, the reference is not gonna change self.yData = affectedIds[0].getData(self.yStr, steps) - if xStr == 'step': + if xStr == "step": if self.yData is None: self.xData = None else: @@ -276,10 +309,10 @@ def notify(self, changedIds=None, plotwnd=None): def _shift(y): return y + self.offset - if self.yData and self.offset: # not zero + if self.yData and self.offset: # not zero self.yData = [_shift(yi) for yi in self.yData] - if self.xData and self.yData: # not empty or None + if self.xData and self.yData: # not empty or None return self.draw() else: return False @@ -293,7 +326,7 @@ def draw(self): # used for plotting xs = [] ys = [] - plotData = sorted(zip(self.xData,self.yData)) + plotData = sorted(zip(self.xData, self.yData)) for x, y in plotData: if x is not None and y is not None: xs.append(x) @@ -310,7 +343,7 @@ def draw(self): # If it can get here, data is ready now. if self.ref is None: self.ref = self.plotwnd.insertCurve(xs, ys, self.style) - if self.yStr == 'Gdiff': + if self.yStr == "Gdiff": # add a baseline for any Gdiff rs = self.ids[0].rcalc if not rs: @@ -318,7 +351,9 @@ def draw(self): hMin = min(rs) hMax = max(rs) - self.plotwnd.insertCurve([hMin, hMax], [self.offset, self.offset], baselineStyle) + self.plotwnd.insertCurve( + [hMin, hMax], [self.offset, self.offset], baselineStyle + ) else: # update only self.plotwnd.updateData(self.ref, xs, ys) @@ -331,21 +366,24 @@ def __init__(self, name=None): name -- name of plot """ if name is None: - name = 'Plot [%i]' % Plotter.__plotWindowNumber + name = "Plot [%i]" % Plotter.__plotWindowNumber PDFComponent.__init__(self, name) import threading + self.lock = threading.RLock() self.curves = [] self.window = None self.isShown = False from diffpy.pdfgui.control.pdfguicontrol import pdfguicontrol + self.controlCenter = pdfguicontrol() # add some flavor by starting with random style import random - self.symbolStyleIndex = random.randint(0,100) - self.lineStyleIndex = random.randint(0,100) + + self.symbolStyleIndex = random.randint(0, 100) + self.lineStyleIndex = random.randint(0, 100) return def close(self, force=True): @@ -354,13 +392,12 @@ def close(self, force=True): force -- if True, close forcibly """ if self.window is not None: - #self.window.Close(True) + # self.window.Close(True) self.window.Destroy() self.window = None def onWindowClose(self): - """get called when self.window is closed by user - """ + """get called when self.window is closed by user""" self.window = None try: self.controlCenter.plots.remove(self) @@ -381,11 +418,13 @@ def buildSymbolStyle(self, index=-1): symbolIndex = i % len(symbols) colorIndex = i % len(colors) - return {'with':'points', - 'color':colors[colorIndex], - 'symbolColor':colors[colorIndex], - 'symbol':symbols[symbolIndex], - 'symbolSize':3} + return { + "with": "points", + "color": colors[colorIndex], + "symbolColor": colors[colorIndex], + "symbol": symbols[symbolIndex], + "symbolSize": 3, + } def buildLineStyle(self, index=-1): """generate a line style @@ -400,10 +439,12 @@ def buildLineStyle(self, index=-1): lineIndex = i % len(lines) colorIndex = i % len(colors) - return {'with':'lines', - 'color':colors[colorIndex], - 'line':lines[lineIndex], - 'width':2} + return { + "with": "lines", + "color": colors[colorIndex], + "line": lines[lineIndex], + "width": 2, + } def buildLineSymbolStyle(self, index=-1): """generate a linesymbol style @@ -412,10 +453,10 @@ def buildLineSymbolStyle(self, index=-1): """ style = self.buildLineStyle(index) style.update(self.buildSymbolStyle(index)) - style['with'] = 'linespoints' + style["with"] = "linespoints" return style - def plot(self, xName, yNames, ids, shift, dry): + def plot(self, xName, yNames, ids, shift, dry): """Make a 2D plot xName -- x data item name @@ -424,12 +465,15 @@ def plot(self, xName, yNames, ids, shift, dry): shift -- y spacing for different ids dry -- dry run """ + def _addCurve(dataIds): # Identify the plot type. This is used to automatically modify # 'Gdiff' and 'crw' in certain types of plots. yset = set(yNames) - if 'Gdiff' in yset: yset.remove('Gdiff') - if 'crw' in yset: yset.remove('crw') + if "Gdiff" in yset: + yset.remove("Gdiff") + if "crw" in yset: + yset.remove("crw") # add yNames one by one for given dataIds for y in yNames: @@ -438,7 +482,7 @@ def _addCurve(dataIds): style = None if not dry: if len(dataIds) == 1 and group != -1: - #legend = dataIds[0].name + ": " + _transName(y) + # legend = dataIds[0].name + ": " + _transName(y) legend = _fullName(dataIds[0]) + ": " + _transName(y) else: # 1.Group = -1, multiple ids give a single curve @@ -446,19 +490,20 @@ def _addCurve(dataIds): legend = _transName(y) style = _buildStyle(self, y, group, yNames) - style['legend'] = legend + style["legend"] = legend # automatically apply offset if we're plotting more than # just 'Gdiff' and 'crw' - if y in ('Gdiff','crw') and group == -1 and len(yset) > 0: + if y in ("Gdiff", "crw") and group == -1 and len(yset) > 0: _offset = shift - #Create curve, get data for it and update it in the plot - curve = Plotter.Curve(legend, self.window, xName, y, - step, dataIds, _offset, style) + # Create curve, get data for it and update it in the plot + curve = Plotter.Curve( + legend, self.window, xName, y, step, dataIds, _offset, style + ) self.curves.append(curve) return - if not ids: # empty + if not ids: # empty raise ControlConfigError("Plotter: No data is selected") if not yNames: raise ControlConfigError("Plotter: No y item is selected") @@ -466,22 +511,22 @@ def _addCurve(dataIds): # bSeparateID indicates if we want data from different ID to be # plotted in different curve or not bSeparateID = False - if len(ids) > 1 and xName in ('r', 'rcalc', 'step'): + if len(ids) > 1 and xName in ("r", "rcalc", "step"): # multi ID and within each ID we wants a vector, so curve can # only be plotted separately. bSeparateID = True # set up the step - if xName == 'step': + if xName == "step": step = None else: step = -1 self.curves = [] - if 'Gcalc' in yNames: - yNames.remove('Gcalc') - yNames.append('Gcalc') + if "Gcalc" in yNames: + yNames.remove("Gcalc") + yNames.append("Gcalc") # default is no shift, single group. offset = 0.0 @@ -489,7 +534,11 @@ def _addCurve(dataIds): if bSeparateID: for id in ids: group += 1 - _addCurve([id,]) + _addCurve( + [ + id, + ] + ) offset += shift else: _addCurve(ids) @@ -509,22 +558,22 @@ def _addCurve(dataIds): self.window.clear() for curve in self.curves: - #Initial notification, don't plot immediately, wait for last line to be added - #This is to optimize plotting multiple curves. + # Initial notification, don't plot immediately, wait for last line to be added + # This is to optimize plotting multiple curves. curve.notify(plotwnd=self.window) # make the graph title, x, y label yStrs = [_transName(yName) for yName in yNames] - if yStrs[0].startswith('G'): - #then all are Gs - yLabel = 'G' + if yStrs[0].startswith("G"): + # then all are Gs + yLabel = "G" else: - yLabel = ','.join(yStrs) - title = '' + yLabel = ",".join(yStrs) + title = "" if len(ids) == 1: - title = ids[0].name + ': ' + title = ids[0].name + ": " title += yLabel - self.window.setTitle(self.name+' '+title, title) + self.window.setTitle(self.name + " " + title, title) self.window.setXLabel(_transName(xName)) self.window.setYLabel(yLabel) @@ -532,8 +581,7 @@ def _addCurve(dataIds): self.window.replot() self.show(True) - - def show(self, bShow=None) : + def show(self, bShow=None): """show the plot on screen bShow -- True to show, False to Hide. None to toggle @@ -544,51 +592,56 @@ def show(self, bShow=None) : if bShow is None: bShow = not self.isShown self.window.Show(bShow) - if bShow: # True + if bShow: # True # further bring it to top self.window.Raise() self.isShown = bShow return self.isShown def notify(self, data): - '''change of the data is notified + """change of the data is notified data -- data object that has changed - ''' + """ if not self.curves or self.window is None: return ret = False for curve in self.curves: - ret |= (curve.notify(changedIds=[data,])) + ret |= curve.notify( + changedIds=[ + data, + ] + ) if ret: self.window.replot() def export(self, filename): - '''export current data to external file + """export current data to external file filename -- the name of the file to save data - ''' + """ # Check if any curve if len(self.curves) == 0: return import time, getpass - outfile = open(filename, 'w') + + outfile = open(filename, "w") header = "# Generated on %s by %s.\n" % (time.ctime(), getpass.getuser()) header += "# This file was created by PDFgui.\n" outfile.write(header) - deblank = lambda s: ''.join(s.split()) + deblank = lambda s: "".join(s.split()) xylist = [(c.x, c.y) for c in self.curves] - xynames = [(_transName(c.xStr), deblank(c.name)) - for c in self.curves] + xynames = [(_transName(c.xStr), deblank(c.name)) for c in self.curves] _exportCompactData(outfile, xylist, xynames) outfile.close() return + # End of class Plotter def _exportCompactData(fp, xylist, xynames=None): - '''Write the xylist data in a text format to the file object fp. + """Write the xylist data in a text format to the file object fp. The curves with the same x are groupped in the same datasets. The datasets are marked with "#S 1", "#S 2", etc. labels according to the spec format http://www.certif.com/cplot_manual/ch0c_C_11_3.html @@ -600,17 +653,19 @@ def _exportCompactData(fp, xylist, xynames=None): used as a header in the dataset blocks. No return value. - ''' - dataformat = '%g' + """ + dataformat = "%g" # build the default xynames: if xynames is None: - xynames = [('x%i' % i, 'y%i' % i) for i in range(len(xylist))] + xynames = [("x%i" % i, "y%i" % i) for i in range(len(xylist))] datasets = [] datanames = [] xt2idx = {} for ((x, y), (xn, yn)) in zip(xylist, xynames): - if x is None or not len(x): continue - if y is None or not len(y): continue + if x is None or not len(x): + continue + if y is None or not len(y): + continue xt = tuple(x) i = xt2idx.setdefault(xt, len(xt2idx)) if not i < len(datasets): @@ -626,14 +681,15 @@ def _exportCompactData(fp, xylist, xynames=None): for i, (ds, dn) in enumerate(zip(datasets, datanames)): # separate datasets with a blank line: if i > 0: - fp.write('\n') - fp.write('#S %i\n' % (i + 1)) - fp.write('#L %s\n' % (' '.join(dn))) + fp.write("\n") + fp.write("#S %i\n" % (i + 1)) + fp.write("#L %s\n" % (" ".join(dn))) ncols = len(ds) - fmt = ' '.join(ncols * [dataformat]) + '\n' + fmt = " ".join(ncols * [dataformat]) + "\n" for cols in zip(*ds): line = fmt % cols fp.write(line) return + # End of file diff --git a/src/diffpy/pdfgui/control/structureviewer.py b/src/diffpy/pdfgui/control/structureviewer.py index 2f52d1a3..5a064222 100644 --- a/src/diffpy/pdfgui/control/structureviewer.py +++ b/src/diffpy/pdfgui/control/structureviewer.py @@ -27,15 +27,14 @@ def getStructureViewer(): - """Factory returning singleton instance of the StructureViewer class. - """ + """Factory returning singleton instance of the StructureViewer class.""" global _struviewer if _struviewer is None: _struviewer = StructureViewer() return _struviewer -_struviewer = None +_struviewer = None class StructureViewer(object): @@ -62,7 +61,6 @@ class StructureViewer(object): _plotcount -- Number of plots created by this viewer. """ - def __init__(self, executable=None, argstr=None, fileformat=None): """Create StructureViewer instance. All arguments are optional, they override defaults described in class docstring. The @@ -76,9 +74,9 @@ def __init__(self, executable=None, argstr=None, fileformat=None): fileformat -- structure format supported by diffpy.structure package. """ # declare instance data - self.executable = '' - self.argstr = '%s' - self.fileformat = 'pdb' + self.executable = "" + self.argstr = "%s" + self.fileformat = "pdb" self._tmpdir = None self._plotcount = 0 # process arguments: @@ -91,19 +89,17 @@ def __init__(self, executable=None, argstr=None, fileformat=None): # finish every method with return return - def getConfig(self): """Return current configuration of StructureViewer instance. Returns new dictionary with the following keys: ('executable', 'argstr', 'fileformat') """ - cfgkeys = ('executable', 'argstr', 'fileformat') + cfgkeys = ("executable", "argstr", "fileformat") kv = [(k, getattr(self, k)) for k in cfgkeys] rv = dict(kv) return rv - def setConfig(self, cfg): """Configure StructureViewer instance using values in a dictionary. @@ -114,17 +110,17 @@ def setConfig(self, cfg): """ # iterate over keys from getConfig dictionary for k in self.getConfig(): - if k in cfg: setattr(self, k, cfg[k]) + if k in cfg: + setattr(self, k, cfg[k]) return - def getFileFormats(): - """Return list of valid values for the fileformat attribute. - """ + """Return list of valid values for the fileformat attribute.""" from diffpy.structure.parsers import outputFormats + return outputFormats() - getFileFormats = staticmethod(getFileFormats) + getFileFormats = staticmethod(getFileFormats) def plot(self, stru): """Launch new structure viewer and open a temporary copy of stru. @@ -135,6 +131,7 @@ def plot(self, stru): Raise ControlConfigError if structure viewer could not be launched. """ import subprocess + # check if executable has been set if not self.executable: emsg = "StructureViewer program has not been set." @@ -145,24 +142,23 @@ def plot(self, stru): try: subprocess.Popen(args) except OSError as err: - emsg = ('Error executing StructureViewer %s: %s' % - (self.executable, err)) + emsg = "Error executing StructureViewer %s: %s" % (self.executable, err) raise ControlConfigError(emsg) return - def __del__(self): - """Remove temporary files created by this instance of StructureViewer. - """ + """Remove temporary files created by this instance of StructureViewer.""" # short circuit if nothing has been created - if self._tmpdir is None: return + if self._tmpdir is None: + return # Function for showing unremovable files def onerror(fnc, path, error): - print(('Cannot remove %s - %s' % (path, error)), file=sys.stderr) + print(("Cannot remove %s - %s" % (path, error)), file=sys.stderr) return + # For safety remove _tmpdir subdirectories by their names for i in range(self._plotcount): - di = os.path.join(self._tmpdir, '%04i' % i) + di = os.path.join(self._tmpdir, "%04i" % i) shutil.rmtree(di, True, onerror) # finally remove _tmpdir, which should now be empty try: @@ -172,7 +168,6 @@ def onerror(fnc, path, error): pass return - def _getArgumentList(self, strupath): """Convert self.argstr to a list of string arguments. @@ -183,12 +178,13 @@ def _getArgumentList(self, strupath): """ import shlex import re + # make sure shlex.split is not called with None, because # it would read standard input - s = self.argstr and self.argstr or '' + s = self.argstr and self.argstr or "" args = shlex.split(s) # substitute strupath in args using % operator - pat = re.compile(r'(?' +eqmark = "" ############################################################################## # business @@ -21,6 +21,8 @@ import re eqcnt = 0 + + def eqreplace(mx): """helper function to replace equation marks. @@ -31,10 +33,11 @@ def eqreplace(mx): global eqcnt eqcnt += 1 imgfile = "eq-%02i.png" % eqcnt - imgurl = os.path.join(rc['directory'], imgfile) + imgurl = os.path.join(rc["directory"], imgfile) s = '

%s' % (imgurl, imgurl) return s + def replaceEquationMarks(s): """Replace equation marks in given string. Return modified string. @@ -42,13 +45,14 @@ def replaceEquationMarks(s): s1 = re.sub(eqmark, eqreplace, s) return s1 + def main(): for f in sys.argv[1:]: with open(f) as fp: s = fp.read() s1 = replaceEquationMarks(s) if s1 != s: - with open(f, 'w') as fpout: + with open(f, "w") as fpout: fpout.write(s1) diff --git a/src/diffpy/pdfgui/doc/tutorial/tui_mno_bond_lengths.py b/src/diffpy/pdfgui/doc/tutorial/tui_mno_bond_lengths.py index db20e57b..d6d4e4bd 100755 --- a/src/diffpy/pdfgui/doc/tutorial/tui_mno_bond_lengths.py +++ b/src/diffpy/pdfgui/doc/tutorial/tui_mno_bond_lengths.py @@ -1,15 +1,15 @@ #!/usr/bin/env python -'''Extract the shortest Mn-O bond lengths from all fits in PDFgui project. +"""Extract the shortest Mn-O bond lengths from all fits in PDFgui project. This script loops through all refined phases in PDFgui project and calculates their shortest Mn-O bond lengths using diffpy.pdffit2 library. The results are plotted versus temperature and saved to "mno-bond-lengths.dat" file. -''' +""" # PDFgui project file -project_file = 'lmo-template.ddp3' -output_file = 'mno-bond-lengths.dat' +project_file = "lmo-template.ddp3" +output_file = "mno-bond-lengths.dat" # Import tui (Text User Interface) functions from diffpy.pdfgui from diffpy.pdfgui import tui @@ -22,19 +22,22 @@ # Create a PDF calculator object that will be used in that function. from diffpy.pdffit2 import PdfFit + pf = PdfFit() + def shortestBond_MnO(stru): """extract the shortest MnO bond length in a structure. - + stru -- initial or refined phase from a PDFgui project - + Return the shortest bond length. """ pf.reset() pf.add_structure(stru) - bnds = pf.bond_length_types('Mn', 'O', 0.01, 3) - return bnds['dij'][0] + bnds = pf.bond_length_types("Mn", "O", 0.01, 3) + return bnds["dij"][0] + # Extract temperatures from PDFgui project to Python list. # Temperature needs to be defined per each dataset in the project. @@ -47,18 +50,20 @@ def shortestBond_MnO(stru): print("Cannot find phase refinement results in", project_file) print("Open the file in PDFgui, run refinement, save and try again.") # terminate the script by raising error condition - raise RuntimeError('Missing refinement results.') + raise RuntimeError("Missing refinement results.") MnO_bond_lengths.append(shortestBond_MnO(phase.refined)) # Save bond lengths to a file -outfile = open(output_file, 'w') -print("# Shortest Mn-O bond length extracted from {}".format(project_file), file = outfile) -print("# temperature(K) bond_length(A)", file = outfile) +outfile = open(output_file, "w") +print( + "# Shortest Mn-O bond length extracted from {}".format(project_file), file=outfile +) +print("# temperature(K) bond_length(A)", file=outfile) for t, b in zip(temperatures, MnO_bond_lengths): - print("{}, {}".format(t, b), file = outfile) + print("{}, {}".format(t, b), file=outfile) outfile.close() -dashline = 78 * '-' +dashline = 78 * "-" print(dashline) print("Mn-O bond lengths saved to {}".format(output_file)) print(dashline) @@ -67,10 +72,11 @@ def shortestBond_MnO(stru): # provides MATLAB-like plotting functions. import pylab -pylab.plot(temperatures, MnO_bond_lengths, 'o--') -pylab.title('Data from refined phases in PDFgui project %s' % project_file) -pylab.xlabel('temperature (K)') -pylab.ylabel('shortest Mn-O bond (A)') + +pylab.plot(temperatures, MnO_bond_lengths, "o--") +pylab.title("Data from refined phases in PDFgui project %s" % project_file) +pylab.xlabel("temperature (K)") +pylab.ylabel("shortest Mn-O bond (A)") # Show the plot window. This must be the last command in the script. pylab.show() diff --git a/src/diffpy/pdfgui/gui/aboutdialog.py b/src/diffpy/pdfgui/gui/aboutdialog.py index c015e80f..cef633f1 100644 --- a/src/diffpy/pdfgui/gui/aboutdialog.py +++ b/src/diffpy/pdfgui/gui/aboutdialog.py @@ -20,7 +20,7 @@ from diffpy.pdfgui.version import __version__, __date__ -_acknowledgement = '''\ +_acknowledgement = """\ This software was developed by the Billinge-group as part of the Distributed Data Analysis of Neutron Scattering Experiments (DANSE) project funded by the US National Science Foundation under grant DMR-0520547. Developments of PDFfit2 @@ -37,36 +37,43 @@ C. L. Farrow, P. Juhas, J. W. Liu, D. Bryndin, E. S. Bozin, J. Bloch, Th. Proffen and S. J. L. Billinge, PDFfit2 and PDFgui: computer programs for studying nanostructure in crystals, - J. Phys.: Condens. Matter 19, 335219 (2007).''' + J. Phys.: Condens. Matter 19, 335219 (2007).""" -_copyright = "(c) 2005-{year},".format(year= __date__[:4]) +_copyright = "(c) 2005-{year},".format(year=__date__[:4]) _homepage = "https://www.diffpy.org" # authors list is shuffled randomly every time -_authors = ["S. J. L. Billinge", "E. S. Bozin", "D. Bryndin", - "C. L. Farrow", "P. Juhas", "J. W. Liu"] +_authors = [ + "S. J. L. Billinge", + "E. S. Bozin", + "D. Bryndin", + "C. L. Farrow", + "P. Juhas", + "J. W. Liu", +] _paper = "https://stacks.iop.org/0953-8984/19/335219" _license = "" def launchBrowser(url): - '''Launches browser and opens specified url + """Launches browser and opens specified url In some cases may require BROWSER environment variable to be set up. @param url: URL to open - ''' + """ import webbrowser + webbrowser.open(url) class DialogAbout(wx.Dialog): - '''"About" Dialog + """ "About" Dialog Shows product name, current version, authors, and link to the product page. Current version is taken from version.py - ''' + """ def __init__(self, *args, **kwds): @@ -74,23 +81,39 @@ def __init__(self, *args, **kwds): kwds["style"] = kwds.get("style", 0) | wx.DEFAULT_DIALOG_STYLE wx.Dialog.__init__(self, *args, **kwds) self.SetSize((600, 595)) - self.bitmap_logo = wx.StaticBitmap(self, wx.ID_ANY, wx.Bitmap(iconpath("logo.png"))) + self.bitmap_logo = wx.StaticBitmap( + self, wx.ID_ANY, wx.Bitmap(iconpath("logo.png")) + ) self.label_title = wx.StaticText(self, wx.ID_ANY, "PDFgui") self.label_version = wx.StaticText(self, wx.ID_ANY, "") self.label_build = wx.StaticText(self, wx.ID_ANY, "Build:") self.label_svnrevision = wx.StaticText(self, wx.ID_ANY, "") self.label_copyright = wx.StaticText(self, wx.ID_ANY, "") self.label_author = wx.StaticText(self, wx.ID_ANY, "author") - self.hyperlink = wx.lib.agw.hyperlink.HyperLinkCtrl(self, wx.ID_ANY, _homepage, URL=_homepage) - self.hyperlink_license = wx.lib.agw.hyperlink.HyperLinkCtrl(self, wx.ID_ANY, _license, URL=_license) + self.hyperlink = wx.lib.agw.hyperlink.HyperLinkCtrl( + self, wx.ID_ANY, _homepage, URL=_homepage + ) + self.hyperlink_license = wx.lib.agw.hyperlink.HyperLinkCtrl( + self, wx.ID_ANY, _license, URL=_license + ) self.static_line_1 = wx.StaticLine(self, wx.ID_ANY) self.label_acknowledgement = wx.StaticText(self, wx.ID_ANY, "") - self.hyperlink_paper = wx.lib.agw.hyperlink.HyperLinkCtrl(self, wx.ID_ANY, _paper, URL=_paper) + self.hyperlink_paper = wx.lib.agw.hyperlink.HyperLinkCtrl( + self, wx.ID_ANY, _paper, URL=_paper + ) self.static_line_2 = wx.StaticLine(self, wx.ID_ANY) - self.bitmap_button_nsf = wx.BitmapButton(self, wx.ID_ANY, wx.NullBitmap, style=wx.BU_AUTODRAW) - self.bitmap_button_danse = wx.BitmapButton(self, wx.ID_ANY, wx.NullBitmap, style=wx.BU_AUTODRAW) - self.bitmap_button_msu = wx.BitmapButton(self, wx.ID_ANY, wx.NullBitmap, style=wx.BU_AUTODRAW) - self.bitmap_button_columbia = wx.BitmapButton(self, wx.ID_ANY, wx.NullBitmap, style=wx.BU_AUTODRAW) + self.bitmap_button_nsf = wx.BitmapButton( + self, wx.ID_ANY, wx.NullBitmap, style=wx.BU_AUTODRAW + ) + self.bitmap_button_danse = wx.BitmapButton( + self, wx.ID_ANY, wx.NullBitmap, style=wx.BU_AUTODRAW + ) + self.bitmap_button_msu = wx.BitmapButton( + self, wx.ID_ANY, wx.NullBitmap, style=wx.BU_AUTODRAW + ) + self.bitmap_button_columbia = wx.BitmapButton( + self, wx.ID_ANY, wx.NullBitmap, style=wx.BU_AUTODRAW + ) self.static_line_3 = wx.StaticLine(self, wx.ID_ANY) self.button_OK = wx.Button(self, wx.ID_OK, "OK") @@ -111,9 +134,9 @@ def __init__(self, *args, **kwds): self.label_acknowledgement.SetLabel(_acknowledgement) self.label_copyright.SetLabel(_copyright) # display version and svn revison numbers - verwords = __version__.split('.post', 1) + verwords = __version__.split(".post", 1) version = verwords[0] - revision = '0' if len(verwords) == 1 else verwords[1] + revision = "0" if len(verwords) == 1 else verwords[1] self.label_version.SetLabel(version) self.label_svnrevision.SetLabel(revision) @@ -131,13 +154,30 @@ def __init__(self, *args, **kwds): self.Fit() return - def __set_properties(self): # begin wxGlade: DialogAbout.__set_properties self.SetTitle("About") self.SetSize((600, 595)) - self.label_title.SetFont(wx.Font(26, wx.FONTFAMILY_DEFAULT, wx.FONTSTYLE_NORMAL, wx.FONTWEIGHT_BOLD, 0, "")) - self.label_version.SetFont(wx.Font(26, wx.FONTFAMILY_DEFAULT, wx.FONTSTYLE_NORMAL, wx.FONTWEIGHT_NORMAL, 0, "")) + self.label_title.SetFont( + wx.Font( + 26, + wx.FONTFAMILY_DEFAULT, + wx.FONTSTYLE_NORMAL, + wx.FONTWEIGHT_BOLD, + 0, + "", + ) + ) + self.label_version.SetFont( + wx.Font( + 26, + wx.FONTFAMILY_DEFAULT, + wx.FONTSTYLE_NORMAL, + wx.FONTWEIGHT_NORMAL, + 0, + "", + ) + ) self.hyperlink_license.Enable(False) self.hyperlink_license.Hide() self.bitmap_button_nsf.SetSize(self.bitmap_button_nsf.GetBestSize()) @@ -189,22 +229,23 @@ def __do_layout(self): self.Centre() # end wxGlade - def onNsfLogo(self, event): # wxGlade: DialogAbout. + def onNsfLogo(self, event): # wxGlade: DialogAbout. launchBrowser("https://www.nsf.gov") event.Skip() - def onDanseLogo(self, event): # wxGlade: DialogAbout. + def onDanseLogo(self, event): # wxGlade: DialogAbout. launchBrowser("http://danse.us") event.Skip() - def onMsuLogo(self, event): # wxGlade: DialogAbout. + def onMsuLogo(self, event): # wxGlade: DialogAbout. launchBrowser("https://www.msu.edu") event.Skip() - def onColumbiaLogo(self, event): # wxGlade: DialogAbout. + def onColumbiaLogo(self, event): # wxGlade: DialogAbout. launchBrowser("https://www.columbia.edu") event.Skip() + # end of class DialogAbout ##### testing code ########################################################### diff --git a/src/diffpy/pdfgui/gui/adddatapanel.py b/src/diffpy/pdfgui/gui/adddatapanel.py index 9359e996..29ca3247 100644 --- a/src/diffpy/pdfgui/gui/adddatapanel.py +++ b/src/diffpy/pdfgui/gui/adddatapanel.py @@ -20,6 +20,7 @@ from diffpy.pdfgui.gui.fittree import incrementName from diffpy.pdfgui.gui.pdfpanel import PDFPanel + class AddDataPanel(wx.Panel, PDFPanel): """Panel for adding or changing data. @@ -45,7 +46,16 @@ def __init__(self, *args, **kwds): sizer_1.Add(sizer_4, 0, wx.BOTTOM | wx.EXPAND | wx.TOP, 5) self.textLoadData = wx.StaticText(self, wx.ID_ANY, "Load a data set from file.") - self.textLoadData.SetFont(wx.Font(12, wx.FONTFAMILY_DEFAULT, wx.FONTSTYLE_NORMAL, wx.FONTWEIGHT_NORMAL, 0, "Sans")) + self.textLoadData.SetFont( + wx.Font( + 12, + wx.FONTFAMILY_DEFAULT, + wx.FONTSTYLE_NORMAL, + wx.FONTWEIGHT_NORMAL, + 0, + "Sans", + ) + ) sizer_4.Add(self.textLoadData, 1, wx.ALIGN_CENTER_VERTICAL | wx.ALL, 5) self.buttonOpen = wx.Button(self, wx.ID_OPEN, "Open") @@ -74,9 +84,9 @@ def __init__(self, *args, **kwds): def __customProperties(self): """Custom Properties go here.""" self.entrypoint = None # The entrypoint on the tree - self.entryfit = None # The fit under which to insert an item - self.entryset = None # The dataset in which to insert an item - self.fullpath = "" # The last loaded dataset + self.entryfit = None # The fit under which to insert an item + self.entryset = None # The dataset in which to insert an item + self.fullpath = "" # The last loaded dataset return def readConfiguration(self): @@ -96,10 +106,11 @@ def readConfiguration(self): if self.cP.has_option("DATASET", "last"): self.fullpath = self.cP.getquoted("DATASET", "last") import os.path + if not os.path.exists(self.fullpath): - self.fullpath = '' + self.fullpath = "" else: - self.fullpath = '' + self.fullpath = "" return def updateConfiguration(self): @@ -111,22 +122,32 @@ def updateConfiguration(self): # EVENT CODE #### - def onOpen(self, event): # wxGlade: AddDataPanel. + def onOpen(self, event): # wxGlade: AddDataPanel. """Add a dataset to the tree from a file.""" import os.path + newnode = None dir, filename = os.path.split(self.fullpath) if not dir: dir = self.mainFrame.workpath - matchstring = "|".join(( - "PDF files", "*.gr;*.fgr;*.fit;*.cgr;*.calc", - "PDF data files (*.gr)", "*.gr", - "PDF fit files (*.fgr)", "*.fgr", - "PDF fit files (*.fit)", "*.fit", - "PDF calculation files (*.cgr)", "*.cgr", - "PDF calculation files (*.calc)", "*.calc", - "All Files", "*" - )) + matchstring = "|".join( + ( + "PDF files", + "*.gr;*.fgr;*.fit;*.cgr;*.calc", + "PDF data files (*.gr)", + "*.gr", + "PDF fit files (*.fgr)", + "*.fgr", + "PDF fit files (*.fit)", + "*.fit", + "PDF calculation files (*.cgr)", + "*.cgr", + "PDF calculation files (*.calc)", + "*.calc", + "All Files", + "*", + ) + ) d = wx.FileDialog(None, "Choose a file", dir, "", matchstring) if d.ShowModal() == wx.ID_OK: self.fullpath = d.GetPath() @@ -142,8 +163,9 @@ def onOpen(self, event): # wxGlade: AddDataPanel. siblings = self.treeCtrlMain.GetChildren(self.entryfit) names = [self.treeCtrlMain.GetItemText(i) for i in siblings] name = incrementName(name, names) - newnode = self.treeCtrlMain.AddDataSet(self.entryfit, name, - insertafter=self.entryset, filename=self.fullpath) + newnode = self.treeCtrlMain.AddDataSet( + self.entryfit, name, insertafter=self.entryset, filename=self.fullpath + ) self.mainFrame.setMode("fitting") self.treeCtrlMain.SetItemBold(self.entrypoint, False) @@ -152,10 +174,10 @@ def onOpen(self, event): # wxGlade: AddDataPanel. d.Destroy() return - - def onCancel(self, event): # wxGlade: AddDataPanel. + def onCancel(self, event): # wxGlade: AddDataPanel. """Cancel this addition. Go back to the last panel.""" - if self.entrypoint is None: return + if self.entrypoint is None: + return self.mainFrame.setMode("fitting") self.treeCtrlMain.SetItemBold(self.entrypoint, False) self.treeCtrlMain.UnselectAll() @@ -194,4 +216,5 @@ def refresh(self): self.treeCtrlMain.UnselectAll() return + # end of class AddDataPanel diff --git a/src/diffpy/pdfgui/gui/addphasepanel.py b/src/diffpy/pdfgui/gui/addphasepanel.py index 5ae51f34..92ab70d7 100644 --- a/src/diffpy/pdfgui/gui/addphasepanel.py +++ b/src/diffpy/pdfgui/gui/addphasepanel.py @@ -20,6 +20,7 @@ from diffpy.pdfgui.gui.fittree import incrementName from diffpy.pdfgui.gui.pdfpanel import PDFPanel + class AddPhasePanel(wx.Panel, PDFPanel): """Panel for adding a phase @@ -32,6 +33,7 @@ class AddPhasePanel(wx.Panel, PDFPanel): None, which means the new phase is appended to the end of the phase section of the entryfit. """ + def __init__(self, *args, **kwds): PDFPanel.__init__(self) # begin wxGlade: AddPhasePanel.__init__ @@ -43,8 +45,19 @@ def __init__(self, *args, **kwds): sizer_4 = wx.BoxSizer(wx.HORIZONTAL) sizer_1.Add(sizer_4, 0, wx.BOTTOM | wx.EXPAND | wx.TOP, 5) - self.labelOpenPhase = wx.StaticText(self, wx.ID_ANY, "Load a structure from file.") - self.labelOpenPhase.SetFont(wx.Font(12, wx.FONTFAMILY_DEFAULT, wx.FONTSTYLE_NORMAL, wx.FONTWEIGHT_NORMAL, 0, "Sans")) + self.labelOpenPhase = wx.StaticText( + self, wx.ID_ANY, "Load a structure from file." + ) + self.labelOpenPhase.SetFont( + wx.Font( + 12, + wx.FONTFAMILY_DEFAULT, + wx.FONTSTYLE_NORMAL, + wx.FONTWEIGHT_NORMAL, + 0, + "Sans", + ) + ) sizer_4.Add(self.labelOpenPhase, 1, wx.ALIGN_CENTER_VERTICAL | wx.ALL, 5) self.buttonOpen = wx.Button(self, wx.ID_OPEN, "Open") @@ -56,8 +69,19 @@ def __init__(self, *args, **kwds): sizer_5 = wx.BoxSizer(wx.HORIZONTAL) sizer_1.Add(sizer_5, 0, wx.BOTTOM | wx.EXPAND | wx.TOP, 5) - self.labelCreatePhase = wx.StaticText(self, wx.ID_ANY, "Create a structure from scratch.") - self.labelCreatePhase.SetFont(wx.Font(12, wx.FONTFAMILY_DEFAULT, wx.FONTSTYLE_NORMAL, wx.FONTWEIGHT_NORMAL, 0, "Sans")) + self.labelCreatePhase = wx.StaticText( + self, wx.ID_ANY, "Create a structure from scratch." + ) + self.labelCreatePhase.SetFont( + wx.Font( + 12, + wx.FONTFAMILY_DEFAULT, + wx.FONTSTYLE_NORMAL, + wx.FONTWEIGHT_NORMAL, + 0, + "Sans", + ) + ) sizer_5.Add(self.labelCreatePhase, 1, wx.ALIGN_CENTER_VERTICAL | wx.ALL, 5) self.buttonNew = wx.Button(self, wx.ID_NEW, "New") @@ -86,10 +110,10 @@ def __init__(self, *args, **kwds): def __customProperties(self): """Custom Properties go here.""" - self.entrypoint = None # The entrypoint on the tree - self.entryfit = None # The fit in which to insert an item - self.entryphase = None # The phase under which to insert an item - self.fullpath = "" # The last loaded structure + self.entrypoint = None # The entrypoint on the tree + self.entryfit = None # The fit in which to insert an item + self.entryphase = None # The phase under which to insert an item + self.fullpath = "" # The last loaded structure return def readConfiguration(self): @@ -109,10 +133,11 @@ def readConfiguration(self): if self.cP.has_option("PHASE", "last"): self.fullpath = self.cP.getquoted("PHASE", "last") import os.path + if not os.path.exists(self.fullpath): - self.fullpath = '' + self.fullpath = "" else: - self.fullpath = '' + self.fullpath = "" return def updateConfiguration(self): @@ -124,7 +149,7 @@ def updateConfiguration(self): # EVENT CODE #### - def onOpen(self, event): # wxGlade: AddPhasePanel. + def onOpen(self, event): # wxGlade: AddPhasePanel. """Add a the new phase to the tree. The phase is added as a child of entryfit, right after the @@ -132,19 +157,27 @@ def onOpen(self, event): # wxGlade: AddPhasePanel. appended to the end of the children of entryfit. """ import os.path + newnode = None dir, filename = os.path.split(self.fullpath) if not dir: dir = self.mainFrame.workpath - matchstring = "|".join(( - "Structure file", - "*.cif;*CIF;*.stru;*.STRU;*.pdb;*.PDB;*.xyz;*.XYZ", - "Crystallographic Information File (*.cif)", "*.cif;*.CIF", - "PDFfit structure files (*.stru)", "*.stru;*.STRU", - "Protein Data Bank files (*.pdb)", "*.pdb;*.PDB", - "Coordinate files (*.xyz)", "*.xyz;*.XYZ", - "All Files", "*", - )) + matchstring = "|".join( + ( + "Structure file", + "*.cif;*CIF;*.stru;*.STRU;*.pdb;*.PDB;*.xyz;*.XYZ", + "Crystallographic Information File (*.cif)", + "*.cif;*.CIF", + "PDFfit structure files (*.stru)", + "*.stru;*.STRU", + "Protein Data Bank files (*.pdb)", + "*.pdb;*.PDB", + "Coordinate files (*.xyz)", + "*.xyz;*.XYZ", + "All Files", + "*", + ) + ) d = wx.FileDialog(None, "Choose a file", dir, "", matchstring) if d.ShowModal() == wx.ID_OK: self.fullpath = d.GetPath() @@ -161,8 +194,9 @@ def onOpen(self, event): # wxGlade: AddPhasePanel. names = [self.treeCtrlMain.GetItemText(i) for i in siblings] name = incrementName(name, names) - newnode = self.treeCtrlMain.AddPhase(self.entryfit, name, - insertafter=self.entryphase, filename=self.fullpath) + newnode = self.treeCtrlMain.AddPhase( + self.entryfit, name, insertafter=self.entryphase, filename=self.fullpath + ) self.mainFrame.setMode("fitting") self.treeCtrlMain.SetItemBold(self.entrypoint, False) @@ -172,7 +206,7 @@ def onOpen(self, event): # wxGlade: AddPhasePanel. d.Destroy() return - def onNew(self, event): # wxGlade: AddPhasePanel. + def onNew(self, event): # wxGlade: AddPhasePanel. """Add a new item to be created from scratch.""" # Set the name of the new phase siblings = self.treeCtrlMain.GetChildren(self.entryfit) @@ -181,8 +215,9 @@ def onNew(self, event): # wxGlade: AddPhasePanel. label = incrementName(label, names) # Create the phase - newnode = self.treeCtrlMain.AddPhase(self.entryfit, label, - insertafter=self.entryphase) + newnode = self.treeCtrlMain.AddPhase( + self.entryfit, label, insertafter=self.entryphase + ) # Go to the new node self.mainFrame.setMode("fitting") @@ -192,7 +227,7 @@ def onNew(self, event): # wxGlade: AddPhasePanel. self.treeCtrlMain.EditLabel(newnode) return - def onCancel(self, event): # wxGlade: AddPhasePanel. + def onCancel(self, event): # wxGlade: AddPhasePanel. """Cancel this addition. Go back to the last panel.""" self.mainFrame.setMode("fitting") self.treeCtrlMain.SetItemBold(self.entrypoint, False) @@ -203,6 +238,7 @@ def onCancel(self, event): # wxGlade: AddPhasePanel. def validateStructure(self, node): """Make sure that the structure is valid.""" from diffpy.pdfgui.control.controlerrors import ControlError + dataobject = self.treeCtrlMain.GetControlData(node) stru = dataobject.initial for a in stru: @@ -223,7 +259,7 @@ def refresh(self): selections = self.treeCtrlMain.GetSelections() entrypoint = selections[0] - entryphase = entrypoint + entryphase = entrypoint entryfit = self.treeCtrlMain.GetFitRoot(entrypoint) entrytype = self.treeCtrlMain.GetNodeType(entryphase) @@ -240,4 +276,5 @@ def refresh(self): self.treeCtrlMain.UnselectAll() return + # end of class AddPhasePanel diff --git a/src/diffpy/pdfgui/gui/blankpanel.py b/src/diffpy/pdfgui/gui/blankpanel.py index 3f1b9683..1393452e 100644 --- a/src/diffpy/pdfgui/gui/blankpanel.py +++ b/src/diffpy/pdfgui/gui/blankpanel.py @@ -18,8 +18,10 @@ import wx from diffpy.pdfgui.gui.pdfpanel import PDFPanel + class BlankPanel(wx.Panel, PDFPanel): """A blank panel needed as a right panel in mainframe.py.""" + def __init__(self, *args, **kwds): PDFPanel.__init__(self) wx.Panel.__init__(self, *args, **kwds) @@ -27,4 +29,5 @@ def __init__(self, *args, **kwds): def refresh(self): return + # end of class BlankPanel diff --git a/src/diffpy/pdfgui/gui/bondangledialog.py b/src/diffpy/pdfgui/gui/bondangledialog.py index 67a947f9..376c62c7 100644 --- a/src/diffpy/pdfgui/gui/bondangledialog.py +++ b/src/diffpy/pdfgui/gui/bondangledialog.py @@ -18,13 +18,16 @@ import wx from diffpy.pdfgui.gui.pdfpanel import PDFPanel + class BondAngleDialog(wx.Dialog, PDFPanel): def __init__(self, *args, **kwds): PDFPanel.__init__(self) kwds["style"] = wx.DEFAULT_DIALOG_STYLE wx.Dialog.__init__(self, *args, **kwds) self.sizer_2_staticbox = wx.StaticBox(self, -1, "Bond Angle Calculation") - self.instructionsLabel = wx.StaticText(self, -1, "Calculate the angle defined by three atoms.") + self.instructionsLabel = wx.StaticText( + self, -1, "Calculate the angle defined by three atoms." + ) self.atomsLabel = wx.StaticText(self, -1, "Atom Indices") self.aSpinCtrl = wx.SpinCtrl(self, -1, "1", min=1, max=1) self.bSpinCtrl = wx.SpinCtrl(self, -1, "1", min=1, max=1) @@ -53,17 +56,24 @@ def __do_layout(self): sizer_4_copy = wx.BoxSizer(wx.HORIZONTAL) sizer_4 = wx.BoxSizer(wx.HORIZONTAL) sizer_3 = wx.BoxSizer(wx.HORIZONTAL) - sizer_2.Add(self.instructionsLabel, 0, wx.ALL|wx.ALIGN_CENTER_VERTICAL|wx.ADJUST_MINSIZE, 5) + sizer_2.Add( + self.instructionsLabel, + 0, + wx.ALL | wx.ALIGN_CENTER_VERTICAL | wx.ADJUST_MINSIZE, + 5, + ) sizer_2.Add(sizer_3, 0, wx.EXPAND, 0) - sizer_4.Add(self.atomsLabel, 0, wx.ALL|wx.ALIGN_CENTER_VERTICAL|wx.ADJUST_MINSIZE, 5) - sizer_4.Add(self.aSpinCtrl, 0, wx.ALL|wx.ADJUST_MINSIZE, 5) - sizer_4.Add(self.bSpinCtrl, 0, wx.ALL|wx.ADJUST_MINSIZE, 5) - sizer_4.Add(self.cSpinCtrl, 0, wx.ALL|wx.ADJUST_MINSIZE, 5) + sizer_4.Add( + self.atomsLabel, 0, wx.ALL | wx.ALIGN_CENTER_VERTICAL | wx.ADJUST_MINSIZE, 5 + ) + sizer_4.Add(self.aSpinCtrl, 0, wx.ALL | wx.ADJUST_MINSIZE, 5) + sizer_4.Add(self.bSpinCtrl, 0, wx.ALL | wx.ADJUST_MINSIZE, 5) + sizer_4.Add(self.cSpinCtrl, 0, wx.ALL | wx.ADJUST_MINSIZE, 5) sizer_2.Add(sizer_4, 0, wx.EXPAND, 0) sizer_2.Add(self.static_line_1, 0, wx.EXPAND, 0) - sizer_4_copy.Add((0, 0), 1, wx.EXPAND|wx.ADJUST_MINSIZE, 0) - sizer_4_copy.Add(self.cancelButton, 0, wx.ALL|wx.ADJUST_MINSIZE, 5) - sizer_4_copy.Add(self.okButton, 0, wx.ALL|wx.ADJUST_MINSIZE, 5) + sizer_4_copy.Add((0, 0), 1, wx.EXPAND | wx.ADJUST_MINSIZE, 0) + sizer_4_copy.Add(self.cancelButton, 0, wx.ALL | wx.ADJUST_MINSIZE, 5) + sizer_4_copy.Add(self.okButton, 0, wx.ALL | wx.ADJUST_MINSIZE, 5) sizer_2.Add(sizer_4_copy, 0, wx.EXPAND, 0) self.SetAutoLayout(True) self.SetSizer(sizer_2) @@ -72,7 +82,6 @@ def __do_layout(self): self.Layout() # end wxGlade - ########################################################################### def __customProperties(self): @@ -92,9 +101,9 @@ def setStructure(self, structure): self.aSpinCtrl.SetRange(1, natoms) self.bSpinCtrl.SetRange(1, natoms) self.cSpinCtrl.SetRange(1, natoms) - self.aSpinCtrl.SetValue(min(1,natoms)) - self.bSpinCtrl.SetValue(min(2,natoms)) - self.cSpinCtrl.SetValue(min(3,natoms)) + self.aSpinCtrl.SetValue(min(1, natoms)) + self.bSpinCtrl.SetValue(min(2, natoms)) + self.cSpinCtrl.SetValue(min(3, natoms)) self.okButton.Enable(True) if natoms < 3: self.okButton.Enable(False) @@ -102,8 +111,10 @@ def setStructure(self, structure): def getCtrlLetter(self, ctrl): """Get the letter associated with the control.""" - if ctrl is self.aSpinCtrl: return "a" - if ctrl is self.bSpinCtrl: return "b" + if ctrl is self.aSpinCtrl: + return "a" + if ctrl is self.bSpinCtrl: + return "b" return "c" def onSpin(self, event): @@ -120,7 +131,8 @@ def onSpin(self, event): # Check to see if the value is increasing or decreasing increasing = True oldval = getattr(self, atomLetter) - if val < oldval: increasing = False + if val < oldval: + increasing = False # Check to see if the value is equal to another. If so, move it along in # the direction it was going. @@ -146,13 +158,13 @@ def onSpin(self, event): wx.CallAfter(ctrl.SetValue, oldval) return - def onOk(self, event): event.Skip() return - def onCancel(self, event): # wxGlade: SGStructureDialog. + def onCancel(self, event): # wxGlade: SGStructureDialog. event.Skip() return + # end of class SGStructureDialog diff --git a/src/diffpy/pdfgui/gui/bondlengthdialog.py b/src/diffpy/pdfgui/gui/bondlengthdialog.py index 28d84fde..53f91700 100644 --- a/src/diffpy/pdfgui/gui/bondlengthdialog.py +++ b/src/diffpy/pdfgui/gui/bondlengthdialog.py @@ -22,6 +22,7 @@ # begin wxGlade: extracode # end wxGlade + class BondLengthDialog(wx.Dialog): def __init__(self, *args, **kwds): # begin wxGlade: BondLengthDialog.__init__ @@ -31,7 +32,9 @@ def __init__(self, *args, **kwds): sizer_2 = wx.StaticBoxSizer(wx.StaticBox(self, wx.ID_ANY, ""), wx.VERTICAL) - self.instructionsLabel = wx.StaticText(self, wx.ID_ANY, "Enter the indices of two atoms.") + self.instructionsLabel = wx.StaticText( + self, wx.ID_ANY, "Enter the indices of two atoms." + ) sizer_2.Add(self.instructionsLabel, 0, wx.ALL, 5) sizer_3 = wx.BoxSizer(wx.HORIZONTAL) @@ -51,7 +54,11 @@ def __init__(self, *args, **kwds): self.static_line_2 = wx.StaticLine(self, wx.ID_ANY) sizer_2.Add(self.static_line_2, 0, wx.BOTTOM | wx.EXPAND, 5) - self.instructionsLabel2 = wx.StaticText(self, wx.ID_ANY, "Or enter the elemental symbols of two atoms and\nthe range over which to calculate the bond lengths.") + self.instructionsLabel2 = wx.StaticText( + self, + wx.ID_ANY, + "Or enter the elemental symbols of two atoms and\nthe range over which to calculate the bond lengths.", + ) sizer_2.Add(self.instructionsLabel2, 0, wx.ALL, 5) sizer_4 = wx.BoxSizer(wx.HORIZONTAL) @@ -148,8 +155,8 @@ def setStructure(self, structure): # Fill the spin controls self.aSpinCtrl.SetRange(1, natoms) self.bSpinCtrl.SetRange(1, natoms) - self.aSpinCtrl.SetValue(min(1,natoms)) - self.bSpinCtrl.SetValue(min(2,natoms)) + self.aSpinCtrl.SetValue(min(1, natoms)) + self.bSpinCtrl.SetValue(min(2, natoms)) # Fill the combo boxes self.eList = sorted(set(a.element for a in structure)) @@ -189,10 +196,11 @@ def onComboKillFocus(self, event): def getCtrlLetter(self, ctrl): """Get the letter associated with the control.""" - if ctrl is self.aSpinCtrl: return "a" + if ctrl is self.aSpinCtrl: + return "a" return "b" - def onSpin(self, event): # wxGlade: BondLengthDialog. + def onSpin(self, event): # wxGlade: BondLengthDialog. letters = ["a", "b"] ctrl = event.GetEventObject() val = event.GetSelection() @@ -202,7 +210,8 @@ def onSpin(self, event): # wxGlade: BondLengthDialog. # Check to see if the value is increasing or decreasing increasing = True oldval = getattr(self, atomLetter) - if val < oldval: increasing = False + if val < oldval: + increasing = False # Check to see if the value is equal to another. If so, move it along in # the direction it was going. @@ -228,10 +237,10 @@ def onSpin(self, event): # wxGlade: BondLengthDialog. wx.CallAfter(ctrl.SetValue, oldval) return - def onCancel(self, event): # wxGlade: BondLengthDialog. + def onCancel(self, event): # wxGlade: BondLengthDialog. event.Skip() - def onOk(self, event): # wxGlade: BondLengthDialog. + def onOk(self, event): # wxGlade: BondLengthDialog. self.onTextKillFocus(event) self.onComboKillFocus(event) event.Skip() diff --git a/src/diffpy/pdfgui/gui/calculationpanel.py b/src/diffpy/pdfgui/gui/calculationpanel.py index 72bed173..541433fc 100644 --- a/src/diffpy/pdfgui/gui/calculationpanel.py +++ b/src/diffpy/pdfgui/gui/calculationpanel.py @@ -21,6 +21,7 @@ from diffpy.pdfgui.gui.wxextensions.textctrlutils import textCtrlAsGridCell from diffpy.pdfgui.gui.pdfpanel import PDFPanel + class CalculationPanel(wx.Panel, PDFPanel): def __init__(self, *args, **kwds): PDFPanel.__init__(self) @@ -33,16 +34,38 @@ def __init__(self, *args, **kwds): outerSizer = wx.BoxSizer(wx.VERTICAL) sizer_1.Add(outerSizer, 1, wx.EXPAND, 0) - sizer_panelname = wx.StaticBoxSizer(wx.StaticBox(self, wx.ID_ANY, ""), wx.HORIZONTAL) + sizer_panelname = wx.StaticBoxSizer( + wx.StaticBox(self, wx.ID_ANY, ""), wx.HORIZONTAL + ) outerSizer.Add(sizer_panelname, 0, wx.EXPAND | wx.LEFT | wx.RIGHT, 5) - self.panelNameLabel = wx.StaticText(self, wx.ID_ANY, "Calculation Configuration") - self.panelNameLabel.SetFont(wx.Font(18, wx.FONTFAMILY_DEFAULT, wx.FONTSTYLE_NORMAL, wx.FONTWEIGHT_BOLD, 0, "")) - sizer_panelname.Add(self.panelNameLabel, 0, wx.ALIGN_CENTER_VERTICAL | wx.LEFT | wx.RIGHT, 5) + self.panelNameLabel = wx.StaticText( + self, wx.ID_ANY, "Calculation Configuration" + ) + self.panelNameLabel.SetFont( + wx.Font( + 18, + wx.FONTFAMILY_DEFAULT, + wx.FONTSTYLE_NORMAL, + wx.FONTWEIGHT_BOLD, + 0, + "", + ) + ) + sizer_panelname.Add( + self.panelNameLabel, 0, wx.ALIGN_CENTER_VERTICAL | wx.LEFT | wx.RIGHT, 5 + ) outerSizer.Add((450, 5), 0, 0, 0) - self.radioBoxStype = wx.RadioBox(self, wx.ID_ANY, "Scatterer Type", choices=["Neutron", "X-ray"], majorDimension=2, style=wx.RA_SPECIFY_COLS) + self.radioBoxStype = wx.RadioBox( + self, + wx.ID_ANY, + "Scatterer Type", + choices=["Neutron", "X-ray"], + majorDimension=2, + style=wx.RA_SPECIFY_COLS, + ) self.radioBoxStype.SetMinSize((330, 43)) self.radioBoxStype.SetSelection(0) outerSizer.Add(self.radioBoxStype, 0, wx.ALL, 5) @@ -50,32 +73,54 @@ def __init__(self, *args, **kwds): grid_sizer_1 = wx.FlexGridSizer(4, 6, 5, 10) outerSizer.Add(grid_sizer_1, 0, wx.ALL | wx.EXPAND, 5) - self.labelCalcRange = wx.StaticText(self, wx.ID_ANY, "Range", style=wx.ALIGN_RIGHT) - grid_sizer_1.Add(self.labelCalcRange, 0, wx.ALIGN_CENTER_VERTICAL | wx.ALIGN_RIGHT | wx.LEFT, 5) + self.labelCalcRange = wx.StaticText( + self, wx.ID_ANY, "Range", style=wx.ALIGN_RIGHT + ) + grid_sizer_1.Add( + self.labelCalcRange, + 0, + wx.ALIGN_CENTER_VERTICAL | wx.ALIGN_RIGHT | wx.LEFT, + 5, + ) self.textCtrlCalcFrom = wx.TextCtrl(self, wx.ID_ANY, "1.0") grid_sizer_1.Add(self.textCtrlCalcFrom, 0, wx.ALIGN_CENTER_VERTICAL, 0) self.labelTo = wx.StaticText(self, wx.ID_ANY, "to", style=wx.ALIGN_RIGHT) - grid_sizer_1.Add(self.labelTo, 0, wx.ALIGN_CENTER_VERTICAL | wx.ALIGN_RIGHT | wx.LEFT, 20) + grid_sizer_1.Add( + self.labelTo, 0, wx.ALIGN_CENTER_VERTICAL | wx.ALIGN_RIGHT | wx.LEFT, 20 + ) self.textCtrlCalcTo = wx.TextCtrl(self, wx.ID_ANY, "10.0") grid_sizer_1.Add(self.textCtrlCalcTo, 0, wx.ALIGN_CENTER_VERTICAL, 0) - self.labelRStep = wx.StaticText(self, wx.ID_ANY, "spacing", style=wx.ALIGN_RIGHT) - grid_sizer_1.Add(self.labelRStep, 0, wx.ALIGN_CENTER_VERTICAL | wx.ALIGN_RIGHT | wx.LEFT, 5) + self.labelRStep = wx.StaticText( + self, wx.ID_ANY, "spacing", style=wx.ALIGN_RIGHT + ) + grid_sizer_1.Add( + self.labelRStep, 0, wx.ALIGN_CENTER_VERTICAL | wx.ALIGN_RIGHT | wx.LEFT, 5 + ) self.textCtrlRStep = wx.TextCtrl(self, wx.ID_ANY, "0.01") grid_sizer_1.Add(self.textCtrlRStep, 0, wx.ALIGN_CENTER_VERTICAL, 0) - self.labelScaleFactor = wx.StaticText(self, wx.ID_ANY, "Scale Factor", style=wx.ALIGN_RIGHT) - grid_sizer_1.Add(self.labelScaleFactor, 0, wx.ALIGN_CENTER_VERTICAL | wx.ALIGN_RIGHT | wx.LEFT, 5) + self.labelScaleFactor = wx.StaticText( + self, wx.ID_ANY, "Scale Factor", style=wx.ALIGN_RIGHT + ) + grid_sizer_1.Add( + self.labelScaleFactor, + 0, + wx.ALIGN_CENTER_VERTICAL | wx.ALIGN_RIGHT | wx.LEFT, + 5, + ) self.textCtrlScaleFactor = wx.TextCtrl(self, wx.ID_ANY, "1.0") grid_sizer_1.Add(self.textCtrlScaleFactor, 0, wx.ALIGN_CENTER_VERTICAL, 0) self.labelQmax = wx.StaticText(self, wx.ID_ANY, "Qmax", style=wx.ALIGN_RIGHT) - grid_sizer_1.Add(self.labelQmax, 0, wx.ALIGN_CENTER_VERTICAL | wx.ALIGN_RIGHT | wx.LEFT, 20) + grid_sizer_1.Add( + self.labelQmax, 0, wx.ALIGN_CENTER_VERTICAL | wx.ALIGN_RIGHT | wx.LEFT, 20 + ) self.textCtrlQmax = wx.TextCtrl(self, wx.ID_ANY, "25.0") grid_sizer_1.Add(self.textCtrlQmax, 0, wx.ALIGN_CENTER_VERTICAL, 0) @@ -87,13 +132,19 @@ def __init__(self, *args, **kwds): grid_sizer_1.Add(self.label_1_copy, 0, 0, 0) self.labelQdamp = wx.StaticText(self, wx.ID_ANY, "Qdamp", style=wx.ALIGN_RIGHT) - grid_sizer_1.Add(self.labelQdamp, 0, wx.ALIGN_CENTER_VERTICAL | wx.ALIGN_RIGHT | wx.LEFT, 5) + grid_sizer_1.Add( + self.labelQdamp, 0, wx.ALIGN_CENTER_VERTICAL | wx.ALIGN_RIGHT | wx.LEFT, 5 + ) self.textCtrlQdamp = wx.TextCtrl(self, wx.ID_ANY, "0.0") grid_sizer_1.Add(self.textCtrlQdamp, 0, wx.ALIGN_CENTER_VERTICAL, 0) - self.labelQbroad = wx.StaticText(self, wx.ID_ANY, "Qbroad", style=wx.ALIGN_RIGHT) - grid_sizer_1.Add(self.labelQbroad, 0, wx.ALIGN_CENTER_VERTICAL | wx.ALIGN_RIGHT | wx.LEFT, 5) + self.labelQbroad = wx.StaticText( + self, wx.ID_ANY, "Qbroad", style=wx.ALIGN_RIGHT + ) + grid_sizer_1.Add( + self.labelQbroad, 0, wx.ALIGN_CENTER_VERTICAL | wx.ALIGN_RIGHT | wx.LEFT, 5 + ) self.textCtrlQbroad = wx.TextCtrl(self, wx.ID_ANY, "0.0") grid_sizer_1.Add(self.textCtrlQbroad, 0, wx.ALIGN_CENTER_VERTICAL, 0) @@ -131,16 +182,17 @@ def __customProperties(self): """Set up the custom properites.""" self._focusedText = None self.calculation = None - self.stypeMap = {0: 'N', 1: 'X'} - - self.ctrlMap = {'rmin' : 'textCtrlCalcFrom', - 'rmax' : 'textCtrlCalcTo', - 'qmax' : 'textCtrlQmax', - 'qdamp' : 'textCtrlQdamp', - 'qbroad' : 'textCtrlQbroad', - 'rstep' : 'textCtrlRStep', - 'dscale' : 'textCtrlScaleFactor', - } + self.stypeMap = {0: "N", 1: "X"} + + self.ctrlMap = { + "rmin": "textCtrlCalcFrom", + "rmax": "textCtrlCalcTo", + "qmax": "textCtrlQmax", + "qdamp": "textCtrlQdamp", + "qbroad": "textCtrlQbroad", + "rstep": "textCtrlRStep", + "dscale": "textCtrlScaleFactor", + } # Give each textCtrl a name that can be referenced and setup the # validator @@ -175,9 +227,9 @@ def setConfigurationData(self): if self.calculation: stype = self.calculation.stype - if stype == 'N': + if stype == "N": self.radioBoxStype.SetSelection(0) - elif stype == 'X': + elif stype == "X": self.radioBoxStype.SetSelection(1) for (key, value) in self.ctrlMap.items(): @@ -188,27 +240,30 @@ def setConfigurationData(self): if value is not None: textCtrl.SetValue(str(value)) else: - textCtrl.SetValue('0.0') + textCtrl.SetValue("0.0") return def __coerseText(self, value): if not value: - value = '0' - if value[-1].lower() in ('-', 'e'): - value += '0' + value = "0" + if value[-1].lower() in ("-", "e"): + value += "0" return float(value) + # EVENT CODE ############################################################# - def onStype(self, event): # wxGlade: CalculationPanel. + def onStype(self, event): # wxGlade: CalculationPanel. value = event.GetInt() self.calculation.stype = self.stypeMap[value] self.mainFrame.needsSave() return - def onCalcRange(self, event): # wxGlade: CalculationPanel. + def onCalcRange(self, event): # wxGlade: CalculationPanel. event.Skip() - if self.calculation is None: return + if self.calculation is None: + return from diffpy.pdfgui.control.controlerrors import ControlValueError + # Since calculation.rmax gets adjusted by setRGrid, # always obtain all range parameters. rminvalue = self.textCtrlCalcFrom.GetValue() @@ -252,7 +307,7 @@ def onKillFocus(self, event): event.Skip() return - def onExport(self, event): # wxGlade: CalculationPanel. + def onExport(self, event): # wxGlade: CalculationPanel. event.Skip() # Methods overloaded from PDFPanel @@ -261,4 +316,5 @@ def refresh(self): self.setConfigurationData() return + # end of class CalculationPanel diff --git a/src/diffpy/pdfgui/gui/datasetconfigurepanel.py b/src/diffpy/pdfgui/gui/datasetconfigurepanel.py index d73888ce..5e635025 100644 --- a/src/diffpy/pdfgui/gui/datasetconfigurepanel.py +++ b/src/diffpy/pdfgui/gui/datasetconfigurepanel.py @@ -22,6 +22,7 @@ from diffpy.pdfgui.gui import tooltips from diffpy.pdfgui.gui.wxextensions.textctrlutils import textCtrlAsGridCell + class DataSetConfigurePanel(wx.Panel, PDFPanel): def __init__(self, *args, **kwds): PDFPanel.__init__(self) @@ -34,21 +35,48 @@ def __init__(self, *args, **kwds): outerSizer = wx.BoxSizer(wx.VERTICAL) sizer_1.Add(outerSizer, 1, wx.EXPAND, 0) - sizer_panelname = wx.StaticBoxSizer(wx.StaticBox(self, wx.ID_ANY, ""), wx.HORIZONTAL) + sizer_panelname = wx.StaticBoxSizer( + wx.StaticBox(self, wx.ID_ANY, ""), wx.HORIZONTAL + ) outerSizer.Add(sizer_panelname, 0, wx.EXPAND | wx.LEFT | wx.RIGHT, 5) self.panelNameLabel = wx.StaticText(self, wx.ID_ANY, "Data Set Configuration") - self.panelNameLabel.SetFont(wx.Font(18, wx.FONTFAMILY_DEFAULT, wx.FONTSTYLE_NORMAL, wx.FONTWEIGHT_BOLD, 0, "")) - sizer_panelname.Add(self.panelNameLabel, 0, wx.ALIGN_CENTER_VERTICAL | wx.LEFT | wx.RIGHT, 5) + self.panelNameLabel.SetFont( + wx.Font( + 18, + wx.FONTFAMILY_DEFAULT, + wx.FONTSTYLE_NORMAL, + wx.FONTWEIGHT_BOLD, + 0, + "", + ) + ) + sizer_panelname.Add( + self.panelNameLabel, 0, wx.ALIGN_CENTER_VERTICAL | wx.LEFT | wx.RIGHT, 5 + ) outerSizer.Add((450, 5), 0, 0, 0) - self.radioBoxStype = wx.RadioBox(self, wx.ID_ANY, "Scatterer Type", choices=["Neutron", "X-ray"], majorDimension=2, style=wx.RA_SPECIFY_COLS) + self.radioBoxStype = wx.RadioBox( + self, + wx.ID_ANY, + "Scatterer Type", + choices=["Neutron", "X-ray"], + majorDimension=2, + style=wx.RA_SPECIFY_COLS, + ) self.radioBoxStype.SetMinSize((330, 43)) self.radioBoxStype.SetSelection(0) outerSizer.Add(self.radioBoxStype, 0, wx.ALL, 5) - self.radioBoxSampling = wx.RadioBox(self, wx.ID_ANY, "Data Sampling", choices=["Data", "Nyquist", "Custom"], majorDimension=3, style=wx.RA_SPECIFY_COLS) + self.radioBoxSampling = wx.RadioBox( + self, + wx.ID_ANY, + "Data Sampling", + choices=["Data", "Nyquist", "Custom"], + majorDimension=3, + style=wx.RA_SPECIFY_COLS, + ) self.radioBoxSampling.SetMinSize((232, 44)) self.radioBoxSampling.SetSelection(0) outerSizer.Add(self.radioBoxSampling, 0, wx.ALL, 5) @@ -57,52 +85,93 @@ def __init__(self, *args, **kwds): outerSizer.Add(grid_sizer_1, 0, wx.ALL | wx.EXPAND, 5) self.labelDataRange = wx.StaticText(self, wx.ID_ANY, "Data Range") - grid_sizer_1.Add(self.labelDataRange, 0, wx.ALIGN_CENTER_VERTICAL | wx.ALIGN_RIGHT | wx.LEFT, 5) + grid_sizer_1.Add( + self.labelDataRange, + 0, + wx.ALIGN_CENTER_VERTICAL | wx.ALIGN_RIGHT | wx.LEFT, + 5, + ) self.textCtrlDataFrom = wx.TextCtrl(self, wx.ID_ANY, "", style=wx.TE_READONLY) - self.textCtrlDataFrom.SetBackgroundColour(wx.SystemSettings.GetColour(wx.SYS_COLOUR_GRAYTEXT)) + self.textCtrlDataFrom.SetBackgroundColour( + wx.SystemSettings.GetColour(wx.SYS_COLOUR_GRAYTEXT) + ) grid_sizer_1.Add(self.textCtrlDataFrom, 0, 0, 0) self.labelDataTo = wx.StaticText(self, wx.ID_ANY, "to") - grid_sizer_1.Add(self.labelDataTo, 0, wx.ALIGN_CENTER_VERTICAL | wx.ALIGN_RIGHT | wx.LEFT, 20) + grid_sizer_1.Add( + self.labelDataTo, 0, wx.ALIGN_CENTER_VERTICAL | wx.ALIGN_RIGHT | wx.LEFT, 20 + ) self.textCtrlDataTo = wx.TextCtrl(self, wx.ID_ANY, "", style=wx.TE_READONLY) - self.textCtrlDataTo.SetBackgroundColour(wx.SystemSettings.GetColour(wx.SYS_COLOUR_GRAYTEXT)) + self.textCtrlDataTo.SetBackgroundColour( + wx.SystemSettings.GetColour(wx.SYS_COLOUR_GRAYTEXT) + ) grid_sizer_1.Add(self.textCtrlDataTo, 0, 0, 0) self.labelDataStep = wx.StaticText(self, wx.ID_ANY, "spacing") - grid_sizer_1.Add(self.labelDataStep, 0, wx.ALIGN_CENTER_VERTICAL | wx.ALIGN_RIGHT | wx.LEFT, 20) + grid_sizer_1.Add( + self.labelDataStep, + 0, + wx.ALIGN_CENTER_VERTICAL | wx.ALIGN_RIGHT | wx.LEFT, + 20, + ) self.textCtrlDataStep = wx.TextCtrl(self, wx.ID_ANY, "", style=wx.TE_READONLY) - self.textCtrlDataStep.SetBackgroundColour(wx.SystemSettings.GetColour(wx.SYS_COLOUR_GRAYTEXT)) + self.textCtrlDataStep.SetBackgroundColour( + wx.SystemSettings.GetColour(wx.SYS_COLOUR_GRAYTEXT) + ) grid_sizer_1.Add(self.textCtrlDataStep, 0, 0, 0) - self.labelFitRange = wx.StaticText(self, wx.ID_ANY, "Fit Range", style=wx.ALIGN_RIGHT) - grid_sizer_1.Add(self.labelFitRange, 0, wx.ALIGN_CENTER_VERTICAL | wx.ALIGN_RIGHT | wx.LEFT, 5) + self.labelFitRange = wx.StaticText( + self, wx.ID_ANY, "Fit Range", style=wx.ALIGN_RIGHT + ) + grid_sizer_1.Add( + self.labelFitRange, + 0, + wx.ALIGN_CENTER_VERTICAL | wx.ALIGN_RIGHT | wx.LEFT, + 5, + ) self.textCtrlFitFrom = wx.TextCtrl(self, wx.ID_ANY, "1.0") grid_sizer_1.Add(self.textCtrlFitFrom, 0, wx.ALIGN_CENTER_VERTICAL, 0) self.labelFitTo = wx.StaticText(self, wx.ID_ANY, "to", style=wx.ALIGN_RIGHT) - grid_sizer_1.Add(self.labelFitTo, 0, wx.ALIGN_CENTER_VERTICAL | wx.ALIGN_RIGHT | wx.LEFT, 20) + grid_sizer_1.Add( + self.labelFitTo, 0, wx.ALIGN_CENTER_VERTICAL | wx.ALIGN_RIGHT | wx.LEFT, 20 + ) self.textCtrlFitTo = wx.TextCtrl(self, wx.ID_ANY, "10.0") grid_sizer_1.Add(self.textCtrlFitTo, 0, wx.ALIGN_CENTER_VERTICAL, 0) self.labelFitStep = wx.StaticText(self, wx.ID_ANY, "spacing") - grid_sizer_1.Add(self.labelFitStep, 0, wx.ALIGN_CENTER_VERTICAL | wx.ALIGN_RIGHT | wx.LEFT, 20) + grid_sizer_1.Add( + self.labelFitStep, + 0, + wx.ALIGN_CENTER_VERTICAL | wx.ALIGN_RIGHT | wx.LEFT, + 20, + ) self.textCtrlFitStep = wx.TextCtrl(self, wx.ID_ANY, "0") grid_sizer_1.Add(self.textCtrlFitStep, 0, wx.ALIGN_CENTER_VERTICAL, 0) - self.labelScaleFactor = wx.StaticText(self, wx.ID_ANY, "Scale Factor", style=wx.ALIGN_RIGHT) - grid_sizer_1.Add(self.labelScaleFactor, 0, wx.ALIGN_CENTER_VERTICAL | wx.ALIGN_RIGHT | wx.LEFT, 5) + self.labelScaleFactor = wx.StaticText( + self, wx.ID_ANY, "Scale Factor", style=wx.ALIGN_RIGHT + ) + grid_sizer_1.Add( + self.labelScaleFactor, + 0, + wx.ALIGN_CENTER_VERTICAL | wx.ALIGN_RIGHT | wx.LEFT, + 5, + ) self.textCtrlScaleFactor = wx.TextCtrl(self, wx.ID_ANY, "1.0") grid_sizer_1.Add(self.textCtrlScaleFactor, 0, wx.ALIGN_CENTER_VERTICAL, 0) self.labelQmax = wx.StaticText(self, wx.ID_ANY, "Qmax", style=wx.ALIGN_RIGHT) - grid_sizer_1.Add(self.labelQmax, 0, wx.ALIGN_CENTER_VERTICAL | wx.ALIGN_RIGHT | wx.LEFT, 20) + grid_sizer_1.Add( + self.labelQmax, 0, wx.ALIGN_CENTER_VERTICAL | wx.ALIGN_RIGHT | wx.LEFT, 20 + ) self.textCtrlQmax = wx.TextCtrl(self, wx.ID_ANY, "25.0") grid_sizer_1.Add(self.textCtrlQmax, 0, wx.ALIGN_CENTER_VERTICAL, 0) @@ -114,13 +183,19 @@ def __init__(self, *args, **kwds): grid_sizer_1.Add(self.blank1_copy_4, 0, 0, 0) self.labelQdamp = wx.StaticText(self, wx.ID_ANY, "Qdamp", style=wx.ALIGN_RIGHT) - grid_sizer_1.Add(self.labelQdamp, 0, wx.ALIGN_CENTER_VERTICAL | wx.ALIGN_RIGHT | wx.LEFT, 5) + grid_sizer_1.Add( + self.labelQdamp, 0, wx.ALIGN_CENTER_VERTICAL | wx.ALIGN_RIGHT | wx.LEFT, 5 + ) self.textCtrlQdamp = wx.TextCtrl(self, wx.ID_ANY, "0.0") grid_sizer_1.Add(self.textCtrlQdamp, 0, wx.ALIGN_CENTER_VERTICAL, 0) - self.labelQbroad = wx.StaticText(self, wx.ID_ANY, "Qbroad", style=wx.ALIGN_RIGHT) - grid_sizer_1.Add(self.labelQbroad, 0, wx.ALIGN_CENTER_VERTICAL | wx.ALIGN_RIGHT | wx.LEFT, 20) + self.labelQbroad = wx.StaticText( + self, wx.ID_ANY, "Qbroad", style=wx.ALIGN_RIGHT + ) + grid_sizer_1.Add( + self.labelQbroad, 0, wx.ALIGN_CENTER_VERTICAL | wx.ALIGN_RIGHT | wx.LEFT, 20 + ) self.textCtrlQbroad = wx.TextCtrl(self, wx.ID_ANY, "0.0") grid_sizer_1.Add(self.textCtrlQbroad, 0, wx.ALIGN_CENTER_VERTICAL, 0) @@ -131,14 +206,25 @@ def __init__(self, *args, **kwds): self.blank1_copy_5 = wx.StaticText(self, wx.ID_ANY, "") grid_sizer_1.Add(self.blank1_copy_5, 0, 0, 0) - self.labelTemperature = wx.StaticText(self, wx.ID_ANY, "Temperature", style=wx.ALIGN_RIGHT) - grid_sizer_1.Add(self.labelTemperature, 0, wx.ALIGN_CENTER_VERTICAL | wx.ALIGN_RIGHT | wx.LEFT, 5) + self.labelTemperature = wx.StaticText( + self, wx.ID_ANY, "Temperature", style=wx.ALIGN_RIGHT + ) + grid_sizer_1.Add( + self.labelTemperature, + 0, + wx.ALIGN_CENTER_VERTICAL | wx.ALIGN_RIGHT | wx.LEFT, + 5, + ) self.textCtrlTemperature = wx.TextCtrl(self, wx.ID_ANY, "300.0") grid_sizer_1.Add(self.textCtrlTemperature, 0, wx.ALIGN_CENTER_VERTICAL, 0) - self.labelDoping = wx.StaticText(self, wx.ID_ANY, "Doping", style=wx.ALIGN_RIGHT) - grid_sizer_1.Add(self.labelDoping, 0, wx.ALIGN_CENTER_VERTICAL | wx.ALIGN_RIGHT | wx.LEFT, 20) + self.labelDoping = wx.StaticText( + self, wx.ID_ANY, "Doping", style=wx.ALIGN_RIGHT + ) + grid_sizer_1.Add( + self.labelDoping, 0, wx.ALIGN_CENTER_VERTICAL | wx.ALIGN_RIGHT | wx.LEFT, 20 + ) self.textCtrlDoping = wx.TextCtrl(self, wx.ID_ANY, "1.0") grid_sizer_1.Add(self.textCtrlDoping, 0, wx.ALIGN_CENTER_VERTICAL, 0) @@ -165,24 +251,25 @@ def __customProperties(self): # Set some reasonable defaults self.configuration = None self.constraints = {} - self.stypeMap = {0: 'N', 1: 'X'} - self.metaNames = ['doping', 'temperature'] - self.constrainables = ['dscale', 'qdamp', 'qbroad'] + self.stypeMap = {0: "N", 1: "X"} + self.metaNames = ["doping", "temperature"] + self.constrainables = ["dscale", "qdamp", "qbroad"] self.sampList = ["data", "Nyquist", "custom"] self._focusedText = None # Note that the rstep and fitrstep attributes are special cases, so they # are handled separately. Qmax is also handled with these. - self.ctrlMap = {'fitrmin' : 'textCtrlFitFrom', - 'fitrmax' : 'textCtrlFitTo', - 'rmin' : 'textCtrlDataFrom', - 'rmax' : 'textCtrlDataTo', - 'dscale' : 'textCtrlScaleFactor', - 'qdamp' : 'textCtrlQdamp', - 'qbroad' : 'textCtrlQbroad', - 'temperature' : 'textCtrlTemperature', - 'doping' : 'textCtrlDoping', - } + self.ctrlMap = { + "fitrmin": "textCtrlFitFrom", + "fitrmax": "textCtrlFitTo", + "rmin": "textCtrlDataFrom", + "rmax": "textCtrlDataTo", + "dscale": "textCtrlScaleFactor", + "qdamp": "textCtrlQdamp", + "qbroad": "textCtrlQbroad", + "temperature": "textCtrlTemperature", + "doping": "textCtrlDoping", + } # Give each textCtrl a name that can be referenced and setup the # validator @@ -234,16 +321,17 @@ def setConfigurationData(self): temperature -- float doping -- float """ - if not self.configuration: return + if not self.configuration: + return stype = self.configuration.stype - if stype == 'N': + if stype == "N": self.radioBoxStype.SetSelection(0) - elif stype == 'X': + elif stype == "X": self.radioBoxStype.SetSelection(1) else: - self.configuration.stype = 'N' + self.configuration.stype = "N" self.radioBoxStype.SetSelection(0) # iterate over all configurable items @@ -258,7 +346,7 @@ def setConfigurationData(self): if value is not None: textCtrl.SetValue(str(value)) else: - textCtrl.SetValue('0.0') + textCtrl.SetValue("0.0") # Set qmax val = self.configuration.qmax @@ -281,7 +369,8 @@ def setConfigurationData(self): def restrictConstrainedParameters(self): """Set 'read-only' boxes that correspond to constrained parameters.""" - if not self.configuration: return + if not self.configuration: + return self.setToolTips(tooltips.datasetconfigurepanel) txtbg = self.textCtrlScaleFactor.DefaultStyle.BackgroundColour @@ -291,7 +380,9 @@ def restrictConstrainedParameters(self): textCtrl = getattr(self, value) if key in self.constraints: textCtrl.SetEditable(False) - textCtrl.SetBackgroundColour(wx.SystemSettings.GetColour(wx.SYS_COLOUR_GRAYTEXT)) + textCtrl.SetBackgroundColour( + wx.SystemSettings.GetColour(wx.SYS_COLOUR_GRAYTEXT) + ) tt = textCtrl.GetToolTip() tt.SetTip(self.constraints[key].formula) else: @@ -303,9 +394,9 @@ def restrictConstrainedParameters(self): def __coerseText(self, value): """Turn the text representation of a float into a float.""" if not value: - value = '0' - if value[-1].lower() in ('-', 'e'): - value += '0' + value = "0" + if value[-1].lower() in ("-", "e"): + value += "0" return float(value) def __adjustFitRange(self, name, value): @@ -314,28 +405,26 @@ def __adjustFitRange(self, name, value): The fit range values are set to their defaults (the data range) when the fit range is nonsensical. """ - if name == 'fitrmin': - if value < self.configuration.rmin or\ - value >= self.configuration.fitrmax: + if name == "fitrmin": + if value < self.configuration.rmin or value >= self.configuration.fitrmax: value = self.configuration.rmin self.textCtrlFitFrom.SetValue(str(value)) - elif name == 'fitrmax': - if value < self.configuration.fitrmin or\ - value >= self.configuration.rmax: + elif name == "fitrmax": + if value < self.configuration.fitrmin or value >= self.configuration.rmax: value = self.configuration.rmax self.textCtrlFitTo.SetValue(str(value)) return value # EVENT CODE ############################################################# - def onStype(self, event): # wxGlade: DataSetConfigurePanel. + def onStype(self, event): # wxGlade: DataSetConfigurePanel. """Record the user's selection for stype.""" value = event.GetInt() self.configuration.stype = self.stypeMap[value] self.mainFrame.needsSave() return - def onSampling(self, event): # wxGlade: DataSetConfigurePanel. + def onSampling(self, event): # wxGlade: DataSetConfigurePanel. """Record how the data is to be sampled during the fit. This does not use the event argument, so feel free to call this method @@ -346,7 +435,7 @@ def onSampling(self, event): # wxGlade: DataSetConfigurePanel. sampling = self.sampList[si] oldstep = self.configuration.fitrstep # Get the value of the custom sampling and enable/disable status - if sampling == "custom": # "custom" + if sampling == "custom": # "custom" txtbg = self.textCtrlFitStep.DefaultStyle.BackgroundColour step = self.__coerseText(self.textCtrlFitStep.GetValue()) self.textCtrlFitStep.SetEditable(True) @@ -355,7 +444,8 @@ def onSampling(self, event): # wxGlade: DataSetConfigurePanel. step = None self.textCtrlFitStep.SetEditable(False) self.textCtrlFitStep.SetBackgroundColour( - wx.SystemSettings.GetColour(wx.SYS_COLOUR_GRAYTEXT)) + wx.SystemSettings.GetColour(wx.SYS_COLOUR_GRAYTEXT) + ) # Set the value of qmax val = self.__coerseText(self.textCtrlQmax.GetValue()) @@ -365,8 +455,7 @@ def onSampling(self, event): # wxGlade: DataSetConfigurePanel. self.mainFrame.needsSave() # Set the configured value - if oldsampling != sampling or (sampling == "custom" and oldstep != - step): + if oldsampling != sampling or (sampling == "custom" and oldstep != step): self.configuration.setFitSamplingType(sampling, step) self.mainFrame.needsSave() # Update the text control @@ -385,7 +474,8 @@ def onSetFocus(self, event): def onLoseFocus(self, event): """Record the user's selection for the text ctrl data.""" event.Skip() - if not self.configuration: return + if not self.configuration: + return textCtrl = event.GetEventObject() value = textCtrl.GetValue() value = self.__coerseText(value) diff --git a/src/diffpy/pdfgui/gui/datasetconstraintpanel.py b/src/diffpy/pdfgui/gui/datasetconstraintpanel.py index 9af15c6b..3bcd42d3 100644 --- a/src/diffpy/pdfgui/gui/datasetconstraintpanel.py +++ b/src/diffpy/pdfgui/gui/datasetconstraintpanel.py @@ -22,6 +22,7 @@ from diffpy.pdfgui.control.constraint import Constraint from diffpy.pdfgui.gui.wxextensions.textctrlutils import textCtrlAsGridCell + class DataSetConstraintPanel(wx.Panel, PDFPanel): def __init__(self, *args, **kwds): PDFPanel.__init__(self) @@ -43,21 +44,45 @@ def __init__(self, *args, **kwds): def __set_properties(self): # begin wxGlade: DataSetConstraintPanel.__set_properties - self.panelNameLabel.SetFont(wx.Font(18, wx.FONTFAMILY_DEFAULT, wx.FONTSTYLE_NORMAL, wx.FONTWEIGHT_BOLD, 0, "")) + self.panelNameLabel.SetFont( + wx.Font( + 18, + wx.FONTFAMILY_DEFAULT, + wx.FONTSTYLE_NORMAL, + wx.FONTWEIGHT_BOLD, + 0, + "", + ) + ) # end wxGlade def __do_layout(self): # begin wxGlade: DataSetConstraintPanel.__do_layout sizer_1 = wx.BoxSizer(wx.VERTICAL) grid_sizer_1 = wx.FlexGridSizer(3, 2, 5, 10) - sizer_panelname = wx.StaticBoxSizer(wx.StaticBox(self, wx.ID_ANY, ""), wx.HORIZONTAL) - sizer_panelname.Add(self.panelNameLabel, 0, wx.ALIGN_CENTER_VERTICAL | wx.LEFT | wx.RIGHT, 5) + sizer_panelname = wx.StaticBoxSizer( + wx.StaticBox(self, wx.ID_ANY, ""), wx.HORIZONTAL + ) + sizer_panelname.Add( + self.panelNameLabel, 0, wx.ALIGN_CENTER_VERTICAL | wx.LEFT | wx.RIGHT, 5 + ) sizer_1.Add(sizer_panelname, 0, wx.EXPAND | wx.LEFT | wx.RIGHT, 5) - grid_sizer_1.Add(self.labelScaleFactor, 0, wx.ALIGN_CENTER_VERTICAL | wx.ALIGN_RIGHT | wx.LEFT, 5) - grid_sizer_1.Add(self.textCtrlScaleFactor, 0, wx.ALIGN_CENTER_VERTICAL | wx.ALL, 0) - grid_sizer_1.Add(self.labelQdamp, 0, wx.ALIGN_CENTER_VERTICAL | wx.ALIGN_RIGHT | wx.LEFT, 5) + grid_sizer_1.Add( + self.labelScaleFactor, + 0, + wx.ALIGN_CENTER_VERTICAL | wx.ALIGN_RIGHT | wx.LEFT, + 5, + ) + grid_sizer_1.Add( + self.textCtrlScaleFactor, 0, wx.ALIGN_CENTER_VERTICAL | wx.ALL, 0 + ) + grid_sizer_1.Add( + self.labelQdamp, 0, wx.ALIGN_CENTER_VERTICAL | wx.ALIGN_RIGHT | wx.LEFT, 5 + ) grid_sizer_1.Add(self.textCtrlQdamp, 0, wx.ALIGN_CENTER_VERTICAL | wx.ALL, 0) - grid_sizer_1.Add(self.labelQbroad, 0, wx.ALIGN_CENTER_VERTICAL | wx.ALIGN_RIGHT | wx.LEFT, 5) + grid_sizer_1.Add( + self.labelQbroad, 0, wx.ALIGN_CENTER_VERTICAL | wx.ALIGN_RIGHT | wx.LEFT, 5 + ) grid_sizer_1.Add(self.textCtrlQbroad, 0, wx.ALIGN_CENTER_VERTICAL | wx.ALL, 0) sizer_1.Add(grid_sizer_1, 0, wx.ALL | wx.EXPAND, 5) self.SetSizer(sizer_1) @@ -71,10 +96,10 @@ def __customProperties(self): self._focusedText = None self.constraints = {} self.ctrlMap = { - 'dscale' : 'textCtrlScaleFactor', - 'qdamp' : 'textCtrlQdamp', - 'qbroad' : 'textCtrlQbroad', - } + "dscale": "textCtrlScaleFactor", + "qdamp": "textCtrlQdamp", + "qbroad": "textCtrlQbroad", + } # Give each textCtrl a name that can be referenced for (key, value) in self.ctrlMap.items(): @@ -110,7 +135,7 @@ def setConstraintsData(self): val = self.constraints[par].formula textCtrl.SetValue(val) else: - textCtrl.SetValue('') + textCtrl.SetValue("") return def processFormula(self, value, parname): @@ -146,7 +171,7 @@ def onLoseFocus(self, event): val = self.constraints[par].formula textCtrl.SetValue(val) else: - textCtrl.SetValue('') + textCtrl.SetValue("") event.Skip() return @@ -157,4 +182,5 @@ def refresh(self): self.setConstraintsData() return + # end of class DataSetConstraintPanel diff --git a/src/diffpy/pdfgui/gui/datasetpanel.py b/src/diffpy/pdfgui/gui/datasetpanel.py index f73a285c..c0ebf88c 100644 --- a/src/diffpy/pdfgui/gui/datasetpanel.py +++ b/src/diffpy/pdfgui/gui/datasetpanel.py @@ -22,6 +22,7 @@ from diffpy.pdfgui.gui.datasetresultspanel import DataSetResultsPanel from diffpy.pdfgui.gui.pdfpanel import PDFPanel + class DataSetPanel(wx.Panel, PDFPanel): def __init__(self, *args, **kwds): PDFPanel.__init__(self) @@ -39,7 +40,9 @@ def __init__(self, *args, **kwds): self.__set_properties() self.__do_layout() - self.Bind(wx.EVT_NOTEBOOK_PAGE_CHANGED, self.onNotebookChanged, self.dataSetNotebook) + self.Bind( + wx.EVT_NOTEBOOK_PAGE_CHANGED, self.onNotebookChanged, self.dataSetNotebook + ) # end wxGlade self.__customProperties() @@ -95,9 +98,9 @@ def refresh(self): def refreshSelectedPage(self): """Refresh the panel corresponding to the currently selected page.""" - #self.configurePanel.refresh() - #self.constraintPanel.refresh() - #self.resultsPanel.refresh() + # self.configurePanel.refresh() + # self.constraintPanel.refresh() + # self.resultsPanel.refresh() id = self.dataSetNotebook.GetCurrentPage().GetId() if id == self.configurePage.GetId(): self.configurePanel.refresh() @@ -109,13 +112,13 @@ def refreshSelectedPage(self): # EVENT CODE ############################################################# - def onNotebookChanged(self, event): # wxGlade: DataSetPanel. + def onNotebookChanged(self, event): # wxGlade: DataSetPanel. """Refresh the selected panel.""" self.refreshSelectedPage() return # Overloaded from Panel. - def Enable(self, enable = True): + def Enable(self, enable=True): """Keep the notebook enabled, just not the panels.""" self.configurePanel.Enable(enable) self.constraintPanel.Enable(enable) diff --git a/src/diffpy/pdfgui/gui/datasetresultspanel.py b/src/diffpy/pdfgui/gui/datasetresultspanel.py index 515ed8c0..cfd050fe 100644 --- a/src/diffpy/pdfgui/gui/datasetresultspanel.py +++ b/src/diffpy/pdfgui/gui/datasetresultspanel.py @@ -31,30 +31,54 @@ def __init__(self, *args, **kwds): sizer_7 = wx.BoxSizer(wx.VERTICAL) - sizer_panelname = wx.StaticBoxSizer(wx.StaticBox(self, wx.ID_ANY, ""), wx.HORIZONTAL) + sizer_panelname = wx.StaticBoxSizer( + wx.StaticBox(self, wx.ID_ANY, ""), wx.HORIZONTAL + ) sizer_7.Add(sizer_panelname, 0, wx.EXPAND | wx.LEFT | wx.RIGHT, 5) self.panelNameLabel = wx.StaticText(self, wx.ID_ANY, "Data Set Results") - self.panelNameLabel.SetFont(wx.Font(18, wx.FONTFAMILY_DEFAULT, wx.FONTSTYLE_NORMAL, wx.FONTWEIGHT_BOLD, 0, "")) - sizer_panelname.Add(self.panelNameLabel, 0, wx.ALIGN_CENTER_VERTICAL | wx.LEFT | wx.RIGHT, 5) + self.panelNameLabel.SetFont( + wx.Font( + 18, + wx.FONTFAMILY_DEFAULT, + wx.FONTSTYLE_NORMAL, + wx.FONTWEIGHT_BOLD, + 0, + "", + ) + ) + sizer_panelname.Add( + self.panelNameLabel, 0, wx.ALIGN_CENTER_VERTICAL | wx.LEFT | wx.RIGHT, 5 + ) grid_sizer_1 = wx.FlexGridSizer(3, 2, 5, 10) sizer_7.Add(grid_sizer_1, 0, wx.ALL | wx.EXPAND, 5) self.labelScaleFactor = wx.StaticText(self, wx.ID_ANY, "Scale Factor") - grid_sizer_1.Add(self.labelScaleFactor, 0, wx.ALIGN_CENTER_VERTICAL | wx.ALIGN_RIGHT | wx.LEFT, 5) - - self.textCtrlScaleFactor = wx.TextCtrl(self, wx.ID_ANY, "", style=wx.TE_READONLY) + grid_sizer_1.Add( + self.labelScaleFactor, + 0, + wx.ALIGN_CENTER_VERTICAL | wx.ALIGN_RIGHT | wx.LEFT, + 5, + ) + + self.textCtrlScaleFactor = wx.TextCtrl( + self, wx.ID_ANY, "", style=wx.TE_READONLY + ) grid_sizer_1.Add(self.textCtrlScaleFactor, 0, wx.ALIGN_CENTER_VERTICAL, 20) self.labelQdamp = wx.StaticText(self, wx.ID_ANY, "Qdamp") - grid_sizer_1.Add(self.labelQdamp, 0, wx.ALIGN_CENTER_VERTICAL | wx.ALIGN_RIGHT | wx.LEFT, 5) + grid_sizer_1.Add( + self.labelQdamp, 0, wx.ALIGN_CENTER_VERTICAL | wx.ALIGN_RIGHT | wx.LEFT, 5 + ) self.textCtrlQdamp = wx.TextCtrl(self, wx.ID_ANY, "", style=wx.TE_READONLY) grid_sizer_1.Add(self.textCtrlQdamp, 0, wx.ALIGN_CENTER_VERTICAL, 20) self.labelQbroad = wx.StaticText(self, wx.ID_ANY, "Qbroad") - grid_sizer_1.Add(self.labelQbroad, 0, wx.ALIGN_CENTER_VERTICAL | wx.ALIGN_RIGHT | wx.LEFT, 5) + grid_sizer_1.Add( + self.labelQbroad, 0, wx.ALIGN_CENTER_VERTICAL | wx.ALIGN_RIGHT | wx.LEFT, 5 + ) self.textCtrlQbroad = wx.TextCtrl(self, wx.ID_ANY, "", style=wx.TE_READONLY) grid_sizer_1.Add(self.textCtrlQbroad, 0, wx.ALIGN_CENTER_VERTICAL, 20) @@ -76,10 +100,11 @@ def __init__(self, *args, **kwds): def __customProperties(self): self.results = {} - self.ctrlMap = {'dscale' : 'textCtrlScaleFactor', - 'qdamp' : 'textCtrlQdamp', - 'qbroad' : 'textCtrlQbroad', - } + self.ctrlMap = { + "dscale": "textCtrlScaleFactor", + "qdamp": "textCtrlQdamp", + "qbroad": "textCtrlQbroad", + } # Define tooltips. self.setToolTips(tooltips.datasetresultspanel) return @@ -99,12 +124,12 @@ def setResultsData(self): if value is not None: textCtrl.SetValue(str(value)) else: - textCtrl.SetValue('') + textCtrl.SetValue("") return # EVENT CODE ############################################################# - def onExport(self, event): # wxGlade: DataSetResultsPanel. + def onExport(self, event): # wxGlade: DataSetResultsPanel. print("Event handler `onExport' not implemented") event.Skip() @@ -116,5 +141,4 @@ def refresh(self): return - # end of class DataSetResultsPanel diff --git a/src/diffpy/pdfgui/gui/debugoptions.py b/src/diffpy/pdfgui/gui/debugoptions.py index 7e37a301..0404eefa 100644 --- a/src/diffpy/pdfgui/gui/debugoptions.py +++ b/src/diffpy/pdfgui/gui/debugoptions.py @@ -18,6 +18,7 @@ There should be exactly one instance of DebugOptions in pdfguiglobals module. """ + class DebugOptions: """DebugOptions is a place to store various debugging options. There should be just one instance defined in pdfguiglobals module. @@ -31,26 +32,25 @@ class DebugOptions: pdb, pythondebugger -- use python debugger to handle error exceptions instead of ErrorReportDialog """ + # global list of all options alldebugoptions = ( - ('noed', 'noerrordialog'), - ('nocf', 'noconfirm'), - ('pdb', 'pythondebugger'), + ("noed", "noerrordialog"), + ("nocf", "noconfirm"), + ("pdb", "pythondebugger"), ) # global dictionary for converting long options to short short2long = dict(alldebugoptions) def __init__(self): - """Initialize DebugOptions, by default all of them are off. - """ + """Initialize DebugOptions, by default all of them are off.""" self.noerrordialog = False self.noconfirm = False self.pythondebugger = False return def __setattr__(self, name, value): - """Map short options to their long equivalents. - """ + """Map short options to their long equivalents.""" if name in DebugOptions.short2long: longname = DebugOptions.short2long[name] else: @@ -68,9 +68,10 @@ def __getattr__(self, name): longname = DebugOptions.short2long[name] value = getattr(self, longname) else: - raise AttributeError('An instance has no attribute %r' % name) + raise AttributeError("An instance has no attribute %r" % name) return value + # End of class DebugOptions # End of file diff --git a/src/diffpy/pdfgui/gui/dopingseriespanel.py b/src/diffpy/pdfgui/gui/dopingseriespanel.py index 577ad23e..288944c7 100644 --- a/src/diffpy/pdfgui/gui/dopingseriespanel.py +++ b/src/diffpy/pdfgui/gui/dopingseriespanel.py @@ -27,7 +27,8 @@ from diffpy.pdfgui.gui.wxextensions.listctrls import AutoWidthListCtrl from diffpy.pdfgui.gui.wxextensions.validators import TextValidator, ALPHA_ONLY -class DopingSeriesPanel(wx.Panel,PDFPanel): + +class DopingSeriesPanel(wx.Panel, PDFPanel): def __init__(self, *args, **kwds): PDFPanel.__init__(self) # begin wxGlade: DopingSeriesPanel.__init__ @@ -36,8 +37,21 @@ def __init__(self, *args, **kwds): sizer_1 = wx.BoxSizer(wx.VERTICAL) - self.instructionsLabel = wx.StaticText(self, wx.ID_ANY, "Select a fit from the tree on the left then add datasets and assign\ndoping elements and values below. If you have not set up a fit to be\nthe template for the series, hit cancel and rerun this macro once a\nfit has been created.") - self.instructionsLabel.SetFont(wx.Font(10, wx.FONTFAMILY_DEFAULT, wx.FONTSTYLE_NORMAL, wx.FONTWEIGHT_NORMAL, 0, "Sans")) + self.instructionsLabel = wx.StaticText( + self, + wx.ID_ANY, + "Select a fit from the tree on the left then add datasets and assign\ndoping elements and values below. If you have not set up a fit to be\nthe template for the series, hit cancel and rerun this macro once a\nfit has been created.", + ) + self.instructionsLabel.SetFont( + wx.Font( + 10, + wx.FONTFAMILY_DEFAULT, + wx.FONTSTYLE_NORMAL, + wx.FONTWEIGHT_NORMAL, + 0, + "Sans", + ) + ) sizer_1.Add(self.instructionsLabel, 0, wx.ALL | wx.EXPAND, 5) sizer_6 = wx.BoxSizer(wx.HORIZONTAL) @@ -61,7 +75,9 @@ def __init__(self, *args, **kwds): sizer_4 = wx.BoxSizer(wx.HORIZONTAL) sizer_2.Add(sizer_4, 1, wx.EXPAND, 0) - self.listCtrlFiles = AutoWidthListCtrl(self, wx.ID_ANY, style=wx.BORDER_SUNKEN | wx.LC_EDIT_LABELS | wx.LC_REPORT) + self.listCtrlFiles = AutoWidthListCtrl( + self, wx.ID_ANY, style=wx.BORDER_SUNKEN | wx.LC_EDIT_LABELS | wx.LC_REPORT + ) sizer_4.Add(self.listCtrlFiles, 1, wx.ALL | wx.EXPAND, 5) sizer_5 = wx.BoxSizer(wx.VERTICAL) @@ -121,14 +137,14 @@ def __init__(self, *args, **kwds): def __customProperties(self): """Set the custom properties.""" self.fit = None - self.reverse = False # Reverse the sort? + self.reverse = False # Reverse the sort? self.fullpath = "" - self.datasets = [] # Contains (doping, filename) tuples - # doping comes first for easy sorting + self.datasets = [] # Contains (doping, filename) tuples + # doping comes first for easy sorting self.listCtrlFiles.InsertColumn(0, "Doping") self.listCtrlFiles.InsertColumn(1, "Data Set") - self.listCtrlFiles.SetColumnWidth(0,-2) + self.listCtrlFiles.SetColumnWidth(0, -2) # Set the validators self.textCtrlBaseElement.SetValidator(TextValidator(ALPHA_ONLY)) @@ -138,7 +154,7 @@ def __customProperties(self): self.setToolTips(tooltips.dopingseriespanel) return - def onColClick(self, event): # wxGlade: DopingSeriesPanel. + def onColClick(self, event): # wxGlade: DopingSeriesPanel. """Sort by doping.""" self.datasets.sort() if self.reverse: @@ -147,7 +163,7 @@ def onColClick(self, event): # wxGlade: DopingSeriesPanel. self.fillList() return - def onEndLabelEdit(self, event): # wxGlade: DopingSeriesPanel. + def onEndLabelEdit(self, event): # wxGlade: DopingSeriesPanel. """Update the doping in the datasets.""" index = event.GetIndex() text = event.GetText() @@ -165,37 +181,43 @@ def onEndLabelEdit(self, event): # wxGlade: DopingSeriesPanel. self.reverse = False return - def onUp(self, event): # wxGlade: DopingSeriesPanel. + def onUp(self, event): # wxGlade: DopingSeriesPanel. """Move an item in the list up.""" index = self.listCtrlFiles.GetFirstSelected() if index > 0: temp = self.datasets[index] - self.datasets[index] = self.datasets[index-1] - self.datasets[index-1] = temp + self.datasets[index] = self.datasets[index - 1] + self.datasets[index - 1] = temp self.fillList() - self.listCtrlFiles.Select(index-1) + self.listCtrlFiles.Select(index - 1) return - def onDown(self, event): # wxGlade: DopingSeriesPanel. + def onDown(self, event): # wxGlade: DopingSeriesPanel. """Move an item in the list down.""" index = self.listCtrlFiles.GetFirstSelected() - if index > -1 and index != len(self.datasets)-1: + if index > -1 and index != len(self.datasets) - 1: temp = self.datasets[index] - self.datasets[index] = self.datasets[index+1] - self.datasets[index+1] = temp + self.datasets[index] = self.datasets[index + 1] + self.datasets[index + 1] = temp self.fillList() - self.listCtrlFiles.Select(index+1) + self.listCtrlFiles.Select(index + 1) return - def onAdd(self, event): # wxGlade: DopingSeriesPanel. + def onAdd(self, event): # wxGlade: DopingSeriesPanel. """Append files to the list.""" dir, filename = os.path.split(self.fullpath) if not dir: dir = self.mainFrame.workpath matchstring = "PDF data files (*.gr)|*.gr|PDF fit files (*.fgr)|*.fgr|PDF fit files (*.fit)|*.fit|PDF calculation files (*.cgr)|*.cgr|PDF calculation files (*.calc)|*.calc|All Files|*" - d = wx.FileDialog(None, "Choose files", dir, "", matchstring, - wx.FD_OPEN|wx.FD_FILE_MUST_EXIST|wx.FD_MULTIPLE) + d = wx.FileDialog( + None, + "Choose files", + dir, + "", + matchstring, + wx.FD_OPEN | wx.FD_FILE_MUST_EXIST | wx.FD_MULTIPLE, + ) paths = [] if d.ShowModal() == wx.ID_OK: paths = d.GetPaths() @@ -209,7 +231,7 @@ def onAdd(self, event): # wxGlade: DopingSeriesPanel. # Look for the doping in the filename doping = 0.0 - rx = {'f' : r'(?:\d+(?:\.\d*)?|\d*\.\d+)' } + rx = {"f": r"(?:\d+(?:\.\d*)?|\d*\.\d+)"} # Search for x123, X123, doping123, Doping123. # Is there a better regexp? Probably... regexp = r"(?:X|x|Doping|doping)(%(f)s)" % rx @@ -218,16 +240,16 @@ def onAdd(self, event): # wxGlade: DopingSeriesPanel. doping = float(res.groups()[0]) else: # Look in the file - infile = open(path, 'r') + infile = open(path, "r") datastring = infile.read() infile.close() # Look for it first in the file - res = re.search(r'^#+ start data\s*(?:#.*\s+)*', datastring, re.M) + res = re.search(r"^#+ start data\s*(?:#.*\s+)*", datastring, re.M) # start_data is position where the first data line starts if res: start_data = res.end() else: - res = re.search(r'^[^#]', datastring, re.M) + res = re.search(r"^[^#]", datastring, re.M) if res: start_data = res.start() else: @@ -239,14 +261,15 @@ def onAdd(self, event): # wxGlade: DopingSeriesPanel. if res: doping = float(res.groups()[0]) # Add the new path - if doping < 0: doping = 0.0 + if doping < 0: + doping = 0.0 newdatasets.append([doping, path]) self.datasets.extend(newdatasets) self.fillList() return - def onDelete(self, event): # wxGlade: DopingSeriesPanel. + def onDelete(self, event): # wxGlade: DopingSeriesPanel. """Delete selected files from the list.""" idxlist = [] item = self.listCtrlFiles.GetFirstSelected() @@ -260,21 +283,22 @@ def onDelete(self, event): # wxGlade: DopingSeriesPanel. self.fillList() return - def onOK(self, event): # wxGlade: DopingSeriesPanel. + def onOK(self, event): # wxGlade: DopingSeriesPanel. """Let's go!""" dvals = [tp[0] for tp in self.datasets] paths = [tp[1] for tp in self.datasets] base = self.textCtrlBaseElement.GetValue() dopant = self.textCtrlDopant.GetValue() # Value checks will take place in makeDopingSeries - org = makeDopingSeries(self.mainFrame.control, self.fit, base, dopant, - paths, dvals) + org = makeDopingSeries( + self.mainFrame.control, self.fit, base, dopant, paths, dvals + ) self.treeCtrlMain.ExtendProjectTree(org, clear=False) self.mainFrame.needsSave() self.onCancel(event) return - def onCancel(self, event): # wxGlade: DopingSeriesPanel. + def onCancel(self, event): # wxGlade: DopingSeriesPanel. """Let's go, but not actually do anything.""" self.mainFrame.setMode("fitting") self.treeCtrlMain.UnselectAll() @@ -289,15 +313,16 @@ def checkConfiguration(self): """ from diffpy.pdfgui.control.controlerrors import ControlValueError from diffpy.pdffit2 import is_element + base = self.textCtrlBaseElement.GetValue() dopant = self.textCtrlDopant.GetValue() # Make sure that the base and dopant are actual elements base = base.title() dopant = dopant.title() if not is_element(base): - raise ControlValueError("'%s' is not an element!"%base) + raise ControlValueError("'%s' is not an element!" % base) if not is_element(dopant): - raise ControlValueError("'%s' is not an element!"%dopant) + raise ControlValueError("'%s' is not an element!" % dopant) return def fillList(self): @@ -307,11 +332,14 @@ def fillList(self): cp = os.path.commonprefix(names) # We want to break at the last path/separator in the common prefix idx = cp.rfind(os.path.sep) - if idx == -1: idx = len(cp) + if idx == -1: + idx = len(cp) for doping, filename in self.datasets: shortname = "..." + filename[idx:] # index = self.listCtrlFiles.InsertItem(sys.maxsize, str(doping)) #doesn't work for windows - index = self.listCtrlFiles.InsertItem(100000, str(doping)) #doesn't work for windows + index = self.listCtrlFiles.InsertItem( + 100000, str(doping) + ) # doesn't work for windows self.listCtrlFiles.SetItem(index, 1, shortname) return @@ -319,7 +347,7 @@ def fillList(self): def treeSelectionUpdate(self, node): """Set the current fit when the tree selection changes.""" nodetype = self.treeCtrlMain.GetNodeType(node) - if nodetype == 'fit': + if nodetype == "fit": self.fit = self.treeCtrlMain.GetControlData(node) self.refresh() return @@ -339,12 +367,17 @@ def refresh(self): node = selections[0] nodetype = self.treeCtrlMain.GetNodeType(node) - if node and nodetype == "fit" \ - and self.fit and self.fit.hasDataSets() \ - and self.fit.hasStructures(): + if ( + node + and nodetype == "fit" + and self.fit + and self.fit.hasDataSets() + and self.fit.hasStructures() + ): self.goButton.Enable() else: self.goButton.Enable(False) return + # end of class DopingSeriesPanel diff --git a/src/diffpy/pdfgui/gui/errorreportdialog.py b/src/diffpy/pdfgui/gui/errorreportdialog.py index 93d890ca..84c54e92 100644 --- a/src/diffpy/pdfgui/gui/errorreportdialog.py +++ b/src/diffpy/pdfgui/gui/errorreportdialog.py @@ -38,31 +38,48 @@ Discuss PDFgui and learn about new developments and features at {mlist}.

-""".format(issues=ISSUESTRACKER, mlist=USERSMAILINGLIST) +""".format( + issues=ISSUESTRACKER, mlist=USERSMAILINGLIST +) -_MSG_FEATURE_REQUEST = """ +_MSG_FEATURE_REQUEST = ( + """

Share you thoughts about PDFgui!

-""" + _MSG_TRAILER +""" + + _MSG_TRAILER +) -_MSG_ERROR_REPORT = """ +_MSG_ERROR_REPORT = ( + """

PDFgui has encountered a problem. We are sorry for the inconvenience.

-""" + _MSG_TRAILER +""" + + _MSG_TRAILER +) # ---------------------------------------------------------------------------- + class ErrorReportDialog(wx.Dialog): def __init__(self, *args, **kwds): # begin wxGlade: ErrorReportDialog.__init__ - kwds["style"] = kwds.get("style", 0) | wx.DEFAULT_DIALOG_STYLE | wx.MAXIMIZE_BOX | wx.MINIMIZE_BOX | wx.RESIZE_BORDER + kwds["style"] = ( + kwds.get("style", 0) + | wx.DEFAULT_DIALOG_STYLE + | wx.MAXIMIZE_BOX + | wx.MINIMIZE_BOX + | wx.RESIZE_BORDER + ) wx.Dialog.__init__(self, *args, **kwds) self.SetSize((540, 600)) self.label_header = wx.html.HtmlWindow(self, wx.ID_ANY) self.label_log = wx.StaticText(self, wx.ID_ANY, "Error Log:") - self.text_ctrl_log = wx.TextCtrl(self, wx.ID_ANY, "", style=wx.TE_MULTILINE | wx.TE_READONLY) + self.text_ctrl_log = wx.TextCtrl( + self, wx.ID_ANY, "", style=wx.TE_MULTILINE | wx.TE_READONLY + ) self.static_line_1 = wx.StaticLine(self, wx.ID_ANY) self.button_google = wx.Button(self, wx.ID_ANY, "Google This Error") self.button_copyErrorLog = wx.Button(self, wx.ID_ANY, "Copy Error Log") @@ -94,7 +111,9 @@ def __do_layout(self): sizer_log.Add(self.label_log, 0, wx.EXPAND | wx.LEFT | wx.RIGHT | wx.TOP, 5) sizer_log.Add(self.text_ctrl_log, 1, wx.EXPAND | wx.LEFT | wx.RIGHT, 5) sizer_main.Add(sizer_log, 3, wx.EXPAND | wx.LEFT | wx.RIGHT | wx.TOP, 10) - sizer_main.Add(self.static_line_1, 0, wx.EXPAND | wx.LEFT | wx.RIGHT | wx.TOP, 5) + sizer_main.Add( + self.static_line_1, 0, wx.EXPAND | wx.LEFT | wx.RIGHT | wx.TOP, 5 + ) sizer_buttons.Add((20, 20), 1, 0, 0) sizer_buttons.Add(self.button_google, 0, wx.ALL, 5) sizer_buttons.Add(self.button_copyErrorLog, 0, wx.ALL, 5) @@ -116,7 +135,7 @@ def ShowModal(self): if self.text_ctrl_log.GetValue().strip() == "": self.SetTitle("Feature Request / Bug Report") self.label_header.SetPage(_MSG_FEATURE_REQUEST) - self.label_header.SetBackgroundColour('') + self.label_header.SetBackgroundColour("") self.label_log.Hide() self.text_ctrl_log.Hide() self.button_google.Hide() @@ -126,7 +145,7 @@ def ShowModal(self): else: self.SetTitle("Problem Report for PDFgui") self.label_header.SetPage(_MSG_ERROR_REPORT) - self.label_header.SetBackgroundColour('') + self.label_header.SetBackgroundColour("") self.text_ctrl_log.Show() self.errorReport = True @@ -140,6 +159,7 @@ def onGoogle(self, event): # wxGlade: ErrorReportDialog. error message extracted from exception traceback. """ from six.moves.urllib.parse import quote_plus + traceback = self.text_ctrl_log.GetValue() terms = _extractSearchTerms(traceback) str_to_search = " ".join(terms) if terms else traceback.strip() @@ -165,10 +185,12 @@ def onURL(self, event): # wxGlade: ErrorReportDialog. link = event.GetLinkInfo() webbrowser.open(link.GetHref()) + # end of class ErrorReportDialog # Helper functions ----------------------------------------------------------- + def _extractSearchTerms(tbtext): """ Extract search words from a Python exception traceback. @@ -185,14 +207,15 @@ def _extractSearchTerms(tbtext): """ # extract module names and function names from a traceback modfncpairs = re.findall( - r'File.*?([^/\\]*[.]py).*?, line \d+, in (\w+)', - tbtext, re.MULTILINE) + r"File.*?([^/\\]*[.]py).*?, line \d+, in (\w+)", tbtext, re.MULTILINE + ) modfnc = list(sum(modfncpairs, ())) # find the last line starting with "SomeError: ...". - lasterr = re.findall(r'^\w+Error:.*', tbtext, re.MULTILINE) + lasterr = re.findall(r"^\w+Error:.*", tbtext, re.MULTILINE) rv = modfnc + lasterr[-1:] return rv + ##### testing code ############################################################ _EXAMPLE_TRACEBACK = r""" @@ -206,6 +229,7 @@ def _extractSearchTerms(tbtext): UnicodeDecodeError: 'ascii' codec can't decode byte 0xb0 in position 115: ordinal not in range(128) """.strip() + class MyApp(wx.App): def OnInit(self): self.dialog = ErrorReportDialog(None, -1, "") @@ -216,10 +240,11 @@ def OnInit(self): return True def test(self): - '''Testing code goes here.''' + """Testing code goes here.""" self.dialog.text_ctrl_log.SetValue(_EXAMPLE_TRACEBACK) return + # end of class MyApp if __name__ == "__main__": diff --git a/src/diffpy/pdfgui/gui/errorreportdialog_control_fix.py b/src/diffpy/pdfgui/gui/errorreportdialog_control_fix.py index cf2e5863..216d71d9 100644 --- a/src/diffpy/pdfgui/gui/errorreportdialog_control_fix.py +++ b/src/diffpy/pdfgui/gui/errorreportdialog_control_fix.py @@ -40,10 +40,17 @@ # ---------------------------------------------------------------------------- + class ErrorReportDialogControlFix(wx.Dialog): def __init__(self, *args, **kwds): # begin wxGlade: ErrorReportDialog.__init__ - kwds["style"] = kwds.get("style", 0) | wx.DEFAULT_DIALOG_STYLE | wx.MAXIMIZE_BOX | wx.MINIMIZE_BOX | wx.RESIZE_BORDER + kwds["style"] = ( + kwds.get("style", 0) + | wx.DEFAULT_DIALOG_STYLE + | wx.MAXIMIZE_BOX + | wx.MINIMIZE_BOX + | wx.RESIZE_BORDER + ) wx.Dialog.__init__(self, *args, **kwds) self.SetSize((540, 200)) self.label_header = wx.html.HtmlWindow(self, wx.ID_ANY) @@ -102,7 +109,7 @@ def ShowModal(self): self.SetTitle("Problem Report for PDFgui") self.label_header.SetPage(_MSG_ERROR_REPORT) - self.label_header.SetBackgroundColour('') + self.label_header.SetBackgroundColour("") # self.text_ctrl_log.Show() self.errorReport = True @@ -113,6 +120,7 @@ def ShowModal(self): # Helper functions ----------------------------------------------------------- + def _extractSearchTerms(tbtext): """ Extract search words from a Python exception traceback. @@ -129,14 +137,15 @@ def _extractSearchTerms(tbtext): """ # extract module names and function names from a traceback modfncpairs = re.findall( - r'File.*?([^/\\]*[.]py).*?, line \d+, in (\w+)', - tbtext, re.MULTILINE) + r"File.*?([^/\\]*[.]py).*?, line \d+, in (\w+)", tbtext, re.MULTILINE + ) modfnc = list(sum(modfncpairs, ())) # find the last line starting with "SomeError: ...". - lasterr = re.findall(r'^\w+Error:.*', tbtext, re.MULTILINE) + lasterr = re.findall(r"^\w+Error:.*", tbtext, re.MULTILINE) rv = modfnc + lasterr[-1:] return rv + ##### testing code ############################################################ _EXAMPLE_TRACEBACK = r""" @@ -150,6 +159,7 @@ def _extractSearchTerms(tbtext): UnicodeDecodeError: 'ascii' codec can't decode byte 0xb0 in position 115: ordinal not in range(128) """.strip() + class MyApp(wx.App): def OnInit(self): self.dialog = ErrorReportDialog(None, -1, "") @@ -160,10 +170,11 @@ def OnInit(self): return True def test(self): - '''Testing code goes here.''' + """Testing code goes here.""" # self.dialog.text_ctrl_log.SetValue(_EXAMPLE_TRACEBACK) return + # end of class MyApp if __name__ == "__main__": diff --git a/src/diffpy/pdfgui/gui/errorwrapper.py b/src/diffpy/pdfgui/gui/errorwrapper.py index 4eb465f1..df3f04d0 100644 --- a/src/diffpy/pdfgui/gui/errorwrapper.py +++ b/src/diffpy/pdfgui/gui/errorwrapper.py @@ -33,6 +33,7 @@ # these methods will not be wrapped in catchFunctionErrors _EXCLUDED_METHODS = dict.fromkeys(dir(wx.Panel) + dir(wx.Dialog)) + def catchFunctionErrors(obj, funcName): """Wrap a function so its errors get transferred to a dialog. @@ -61,7 +62,7 @@ def _f(*args, **kwargs): try: return func(*args, **kwargs) - #to be deleted. temporarily used for show the select-control error. + # to be deleted. temporarily used for show the select-control error. except TempControlSelectError: dlg = ErrorReportDialogControlFix(obj.mainFrame) dlg.ShowModal() @@ -72,13 +73,14 @@ def _f(*args, **kwargs): if not hasmf: raise message = str(e) - obj.mainFrame.showMessage(message, 'Oops!') + obj.mainFrame.showMessage(message, "Oops!") return rvpass # Everything else except: if pdfguiglobals.dbopts.pythondebugger: import pdb + tb = sys.exc_info()[2] pdb.post_mortem(tb) return rvpass @@ -88,7 +90,7 @@ def _f(*args, **kwargs): message = "".join(msglines) if obj.mainFrame.quitting: sys.stderr.write(message) - sys.stderr.write('\n') + sys.stderr.write("\n") else: dlg = ErrorReportDialog(obj.mainFrame) dlg.text_ctrl_log.SetValue(message) @@ -119,11 +121,16 @@ def catchObjectErrors(obj, exclude=None): else: extra_excludes = {} - funcNames = [item for item in dir(obj) if not item.startswith('_') - and item not in _EXCLUDED_METHODS and item not in extra_excludes] + funcNames = [ + item + for item in dir(obj) + if not item.startswith("_") + and item not in _EXCLUDED_METHODS + and item not in extra_excludes + ] for name in funcNames: - if hasattr( getattr(obj, name), '__call__'): + if hasattr(getattr(obj, name), "__call__"): setattr(obj, name, catchFunctionErrors(obj, name)) return diff --git a/src/diffpy/pdfgui/gui/extendedplotframe.py b/src/diffpy/pdfgui/gui/extendedplotframe.py index f4ed05ff..b34a722f 100644 --- a/src/diffpy/pdfgui/gui/extendedplotframe.py +++ b/src/diffpy/pdfgui/gui/extendedplotframe.py @@ -20,7 +20,8 @@ import os.path import matplotlib -matplotlib.use('WXAgg') + +matplotlib.use("WXAgg") from matplotlib.backends.backend_wxagg import FigureCanvasWxAgg as FigureCanvas from matplotlib.backends.backend_wxagg import NavigationToolbar2WxAgg as NavToolbar from matplotlib.figure import Figure @@ -31,26 +32,28 @@ from diffpy.pdfgui.gui.wxextensions import wx12 from diffpy.pdfgui.gui.pdfguiglobals import iconpath -DATA_SAVE_ID = wx12.NewIdRef() +DATA_SAVE_ID = wx12.NewIdRef() + class ExtendedToolbar(NavToolbar): """An extended plotting toolbar with a save and close button.""" # override NavToolbar.toolitems to exclude the subplots tool. - toolitems = tuple(el for el in NavToolbar.toolitems - if el[0] != 'Subplots') + toolitems = tuple(el for el in NavToolbar.toolitems if el[0] != "Subplots") def __init__(self, canvas): NavToolbar.__init__(self, canvas) wx12.patchToolBarMethods(self) # Load customized icon image - save_icon_fp = iconpath('exportplotdata.png') + save_icon_fp = iconpath("exportplotdata.png") save_icon = wx.Bitmap(save_icon_fp) # Add new buttons - self.AddTool(DATA_SAVE_ID, "Export data", save_icon, - shortHelp='Export plot data to file') + self.AddTool( + DATA_SAVE_ID, "Export data", save_icon, shortHelp="Export plot data to file" + ) return + # End class ExtendedToolbar @@ -65,9 +68,9 @@ class ExtendedPlotFrame(wx.Frame): """ # keyboard shortcut(s) for closing plot window - close_keys = set(matplotlib.rcParamsDefault['keymap.quit']) + close_keys = set(matplotlib.rcParamsDefault["keymap.quit"]) - def __init__(self, parent = None, *args, **kwargs): + def __init__(self, parent=None, *args, **kwargs): """Initialize the CanvasFrame. The frame uses ExtendedToolbar as a toolbar, which has a save data @@ -77,45 +80,45 @@ def __init__(self, parent = None, *args, **kwargs): args -- argument list kwargs -- keyword argument list """ - wx.Frame.__init__(self,parent,-1,'ExtendedPlotFrame',size=(550,350)) + wx.Frame.__init__(self, parent, -1, "ExtendedPlotFrame", size=(550, 350)) # figsize in inches - self.figure = Figure(figsize=(0.5,0.5), dpi=72) + self.figure = Figure(figsize=(0.5, 0.5), dpi=72) # we will manage view scale ourselves self.subplot = self.figure.add_subplot(111, autoscale_on=False) self.canvas = FigureCanvas(self, -1, self.figure) # Introspection data - self.dirname = '' - self.filename = '' + self.dirname = "" + self.filename = "" self.sizer = wx.BoxSizer(wx.VERTICAL) - self.sizer.Add(self.canvas, 1, wx.TOP|wx.LEFT|wx.EXPAND) + self.sizer.Add(self.canvas, 1, wx.TOP | wx.LEFT | wx.EXPAND) self.toolbar = ExtendedToolbar(self.canvas) self.toolbar.Realize() - self.coordLabel = wx.StaticText(self,-1,style = wx.ALIGN_RIGHT|wx.NO_BORDER) + self.coordLabel = wx.StaticText(self, -1, style=wx.ALIGN_RIGHT | wx.NO_BORDER) # Place coordinates textbox in a horizontal sizer next to the toolbar. barSizer = wx.BoxSizer(wx.HORIZONTAL) - self.sizer.Add(barSizer, 0, wx.EXPAND|wx.CENTER) + self.sizer.Add(barSizer, 0, wx.EXPAND | wx.CENTER) barSizer.Add(self.toolbar, 0, wx.CENTER) - barSizer.Add((20,10),0) + barSizer.Add((20, 10), 0) barSizer.Add(self.coordLabel, 0, wx.CENTER) # update the axes menu on the toolbar self.toolbar.update() self.SetSizer(self.sizer) self.Fit() - self.SetSize((600,400)) + self.SetSize((600, 400)) # Use toolbar's color for coordinates label background. self.SetBackgroundColour(self.toolbar.GetBackgroundColour()) # FIXME -- toolbar background color does not match on Mac OS X. # Use GIMP - picked color until a proper way is found. - if wx.Platform == '__WXMAC__': + if wx.Platform == "__WXMAC__": self.SetBackgroundColour((200, 200, 200, 255)) - self.canvas.mpl_connect('motion_notify_event', self.UpdateStatusBar) - self.canvas.mpl_connect('key_press_event', self.mplKeyPress) + self.canvas.mpl_connect("motion_notify_event", self.UpdateStatusBar) + self.canvas.mpl_connect("key_press_event", self.mplKeyPress) self.Bind(wx.EVT_PAINT, self.OnPaint) self.Bind(wx.EVT_TOOL, self.savePlotData, id=DATA_SAVE_ID) self.Bind(wx.EVT_CLOSE, self.onClose) @@ -127,7 +130,7 @@ def __init__(self, parent = None, *args, **kwargs): # EVENT CODE ############################################################# def onClose(self, evt): """Close the frame.""" - if hasattr(self, 'plotter'): + if hasattr(self, "plotter"): self.plotter.onWindowClose() self.Destroy() return @@ -138,12 +141,18 @@ def OnPaint(self, event): def savePlotData(self, evt): """Save the data in the plot in columns.""" - d = wx.FileDialog(None, "Save as...", self.dirname, self.filename, - "(*.dat)|*.dat|(*.txt)|*.txt|(*)|*", wx.FD_SAVE|wx.FD_OVERWRITE_PROMPT) + d = wx.FileDialog( + None, + "Save as...", + self.dirname, + self.filename, + "(*.dat)|*.dat|(*.txt)|*.txt|(*)|*", + wx.FD_SAVE | wx.FD_OVERWRITE_PROMPT, + ) if d.ShowModal() == wx.ID_OK: fullname = d.GetPath() self.dirname = os.path.dirname(fullname) - self.filename = os.path.basename(fullname) + self.filename = os.path.basename(fullname) self.plotter.export(fullname) d.Destroy() @@ -155,7 +164,6 @@ def UpdateStatusBar(self, event): xystr = "x = %g, y = %g" % (x, y) self.coordLabel.SetLabel(xystr) - def mplKeyPress(self, event): """Process keyboard input in matplotlib plot window. @@ -165,10 +173,8 @@ def mplKeyPress(self, event): self.Close() return - def replot(self): - """officially call function in matplotlib to do drawing - """ + """officially call function in matplotlib to do drawing""" self.canvas.draw() def insertCurve(self, xData, yData, style): @@ -178,7 +184,7 @@ def insertCurve(self, xData, yData, style): style -- the way curve should be plotted return: internal reference to the newly added curve """ - stylestr,properties = self.__translateStyles(style) + stylestr, properties = self.__translateStyles(style) curveRef = self.subplot.plot(xData, yData, stylestr, **properties)[0] self.subplot.legend(**legendBoxProperties()) try: @@ -208,7 +214,7 @@ def changeStyle(self, curveRef, style): style -- style dictionary """ stylestr, properties = self.__translateStyles(style) - #FIXME: we discard stylestr because it seems there's no way + # FIXME: we discard stylestr because it seems there's no way # it can be changed afterwards. setp((curveRef,), **properties) self.subplot.legend(**legendBoxProperties()) @@ -224,13 +230,12 @@ def removeCurve(self, curveRef): self.__updateViewLimits() def __updateViewLimits(self): - """adjust the subplot range in order to show all curves correctly. - """ + """adjust the subplot range in order to show all curves correctly.""" # NOTE: # we need to adjust view limits by ourselves because Matplotlib can't # set the legend nicely when there are multiple curves in the plot. # Beside, autoscale can not automatically respond to data change. - if len(self.datalims) == 0 : + if len(self.datalims) == 0: return # ignore previous range self.subplot.dataLim.ignore(True) @@ -242,7 +247,7 @@ def __updateViewLimits(self): # If multiple curve, we need calculate new x limits because legend box # take up some space - #NOTE: 3 and 0.33 is our best estimation for a good view + # NOTE: 3 and 0.33 is our best estimation for a good view # 2007-10-25 PJ: it is better to use full plot area # if len(self.datalims) > 3: # # leave extra room for legend by shift the upper bound for x axis @@ -258,46 +263,68 @@ def __translateStyles(self, style): style -- general curve style dictionary (defined in demoplot) """ - #Translation dictionary - lineStyleDict ={'solid':'-','dash':'--','dot':':','dashDot':'-.'} - symbolDict ={'diamond':'d','square':'s','circle':'o', - 'cross':'+','xCross':'x','triangle':'^'} - colorDict = {'blue':'b','green':'g','red':'r','cyan':'c', - 'magenta':'m','yellow':'y','black':'k','white':'w', - 'darkRed':'#8B0000', 'darkGreen':'#006400', 'darkCyan':'#008B8B', - 'darkYellow':'#FFD700','darkBlue':'#00008B','darkMagenta':'#8B008B'} + # Translation dictionary + lineStyleDict = {"solid": "-", "dash": "--", "dot": ":", "dashDot": "-."} + symbolDict = { + "diamond": "d", + "square": "s", + "circle": "o", + "cross": "+", + "xCross": "x", + "triangle": "^", + } + colorDict = { + "blue": "b", + "green": "g", + "red": "r", + "cyan": "c", + "magenta": "m", + "yellow": "y", + "black": "k", + "white": "w", + "darkRed": "#8B0000", + "darkGreen": "#006400", + "darkCyan": "#008B8B", + "darkYellow": "#FFD700", + "darkBlue": "#00008B", + "darkMagenta": "#8B008B", + } properties = {} - #NOTE: matplotlib takes additional string for plotting. It's + # NOTE: matplotlib takes additional string for plotting. It's # purpose is like 'with' in Gnuplot - stylestr = '' + stylestr = "" # color is universal for either lines, points or linepoints - color = colorDict.get(style['color'], 'k') + color = colorDict.get(style["color"], "k") - if style['with'] in ('points', 'linespoints'): + if style["with"] in ("points", "linespoints"): # require symbol properties - stylestr = '.' - symbol = symbolDict.get(style['symbol'],'s') # prefer square - symbolSize = style['symbolSize'] - symbolColor = colorDict.get(style['symbolColor'], 'k') - properties.update({#'linewidth':0.0, # doesn't affect any - 'markerfacecolor':symbolColor, - 'markeredgecolor':color, - 'marker':symbol,'markersize':symbolSize}) - if style['with'] != 'points': + stylestr = "." + symbol = symbolDict.get(style["symbol"], "s") # prefer square + symbolSize = style["symbolSize"] + symbolColor = colorDict.get(style["symbolColor"], "k") + properties.update( + { #'linewidth':0.0, # doesn't affect any + "markerfacecolor": symbolColor, + "markeredgecolor": color, + "marker": symbol, + "markersize": symbolSize, + } + ) + if style["with"] != "points": # not 'points', so line properties are required as well - lineStyle = lineStyleDict.get(style['line'],'-') #prefer solid - lineWidth = style['width'] + lineStyle = lineStyleDict.get(style["line"], "-") # prefer solid + lineWidth = style["width"] stylestr += lineStyle - properties.update({'color':color,'linestyle':lineStyle, - 'linewidth':lineWidth}) + properties.update( + {"color": color, "linestyle": lineStyle, "linewidth": lineWidth} + ) - if 'legend' in style: - properties['label'] = style['legend'] + if "legend" in style: + properties["label"] = style["legend"] return stylestr, properties - def setTitle(self, wt, gt): """set graph labels @@ -324,9 +351,10 @@ def setYLabel(self, y): def clear(self): """erase all curves""" self.subplot.clear() - self.curverefs =[] + self.curverefs = [] self.replot() + # End class ExtendedPlotFrame @@ -340,32 +368,35 @@ def legendBoxProperties(): """ global _lbp # return immediately if properties have already been cached - if len(_lbp) > 0: return _lbp + if len(_lbp) > 0: + return _lbp # figure out matplotlib version and appropriate names from pkg_resources import parse_version from matplotlib import __version__ as mplver - if parse_version(mplver) >= parse_version('0.98.5'): + + if parse_version(mplver) >= parse_version("0.98.5"): _lbp = { - 'loc' : 'upper right', - 'numpoints' : 3, # number of points in the legend line - 'borderpad' : 0.25, # whitespace in the legend border - 'labelspacing' : 0, # space between legend entries - 'handlelength' : 1.5, # the length of the legend lines - 'handletextpad' : 0.5, # separation between line and text - 'prop' : FontProperties(size='medium'), + "loc": "upper right", + "numpoints": 3, # number of points in the legend line + "borderpad": 0.25, # whitespace in the legend border + "labelspacing": 0, # space between legend entries + "handlelength": 1.5, # the length of the legend lines + "handletextpad": 0.5, # separation between line and text + "prop": FontProperties(size="medium"), } else: _lbp = { - 'loc' : 'upper right', - 'numpoints' : 3, # number of points in the legend line - 'pad' : 0.20, # whitespace in the legend border - 'labelsep' : 0.005, # space between legend entries - 'handlelen' : 0.03, # the length of the legend lines - 'handletextsep' : 0.02, # separation between line and text - 'prop' : FontProperties(size='medium'), + "loc": "upper right", + "numpoints": 3, # number of points in the legend line + "pad": 0.20, # whitespace in the legend border + "labelsep": 0.005, # space between legend entries + "handlelen": 0.03, # the length of the legend lines + "handletextsep": 0.02, # separation between line and text + "prop": FontProperties(size="medium"), } return _lbp + _lbp = {} # End of legendBoxProperties @@ -376,21 +407,22 @@ def legendBoxProperties(): class MyApp(wx.App): def OnInit(self): from numpy import arange, sin, pi, cos - 'Create the main window and insert the custom frame' - x = arange(0.0,3.0,0.01) - s = sin(2*pi*x) - c = cos(2*pi*x) - t = sin(2*pi*x) + cos(2*pi*x) + + "Create the main window and insert the custom frame" + x = arange(0.0, 3.0, 0.01) + s = sin(2 * pi * x) + c = cos(2 * pi * x) + t = sin(2 * pi * x) + cos(2 * pi * x) frame = ExtendedPlotFrame(None) - style = {'with':'lines', 'color':'blue','line':'solid','width':2} - style['legend'] = 'sin(x)' - frame.insertCurve(x,s, style) - style = {'with':'lines', 'color':'red','line':'solid','width':2} - style['legend'] = 'cos(x)' - frame.insertCurve(x,c, style) - style = {'with':'lines', 'color':'black','line':'solid','width':2} - #style['legend'] = 'sin(x)+cos(x)' - frame.insertCurve(x,t, style) + style = {"with": "lines", "color": "blue", "line": "solid", "width": 2} + style["legend"] = "sin(x)" + frame.insertCurve(x, s, style) + style = {"with": "lines", "color": "red", "line": "solid", "width": 2} + style["legend"] = "cos(x)" + frame.insertCurve(x, c, style) + style = {"with": "lines", "color": "black", "line": "solid", "width": 2} + # style['legend'] = 'sin(x)+cos(x)' + frame.insertCurve(x, t, style) frame.Show(True) return True diff --git a/src/diffpy/pdfgui/gui/fitnotebookpanel.py b/src/diffpy/pdfgui/gui/fitnotebookpanel.py index e93ccf03..77b5634b 100644 --- a/src/diffpy/pdfgui/gui/fitnotebookpanel.py +++ b/src/diffpy/pdfgui/gui/fitnotebookpanel.py @@ -21,6 +21,7 @@ from diffpy.pdfgui.gui.parameterspanel import ParametersPanel from diffpy.pdfgui.gui.resultspanel import ResultsPanel + class FitNotebookPanel(wx.Panel, PDFPanel): def __init__(self, *args, **kwds): # begin wxGlade: FitNotebookPanel.__init__ @@ -60,17 +61,18 @@ def __customProperties(self): self.mainFrame = None return - def onPageChanged(self, event): # wxGlade: FitNotebookPanel. + def onPageChanged(self, event): # wxGlade: FitNotebookPanel. """Refresh the panel visible panel.""" self.refresh() return - def onPageChanging(self, event): # wxGlade: FitNotebookPanel. + def onPageChanging(self, event): # wxGlade: FitNotebookPanel. event.Skip() def refresh(self): """Refresh the panels.""" - if not self.fit: return + if not self.fit: + return panel = self.fitnotebook.GetCurrentPage() panel.mainFrame = self.mainFrame panel.refresh() @@ -79,7 +81,7 @@ def refresh(self): panel.refresh() # Overloaded from Panel. - def Enable(self, enable = True): + def Enable(self, enable=True): """Keep the notebook enabled, just not the panels. outputPanel is immune from this, since it needs to be interacted with. @@ -87,4 +89,5 @@ def Enable(self, enable = True): self.parametersPanel.Enable(enable) return + # end of class FitNotebookPanel diff --git a/src/diffpy/pdfgui/gui/fittree.py b/src/diffpy/pdfgui/gui/fittree.py index af50df8c..51cf15e3 100644 --- a/src/diffpy/pdfgui/gui/fittree.py +++ b/src/diffpy/pdfgui/gui/fittree.py @@ -32,6 +32,7 @@ from diffpy.pdfgui.utils import safeCPickleDumps, pickle_loads from diffpy.pdfgui.gui.wxextensions import wx12 + class FitTree(wx12.TreeCtrl): """TreeCtrl designed to organize pdffit fits. @@ -60,10 +61,16 @@ class FitTree(wx12.TreeCtrl): """ - def __init__(self, parent, id=-1, pos=wx.DefaultPosition, - size=wx.DefaultSize, - style=wx.TR_HAS_BUTTONS|wx.TR_HIDE_ROOT|wx.TR_MULTIPLE, - validator=wx.DefaultValidator, name="FitTree"): + def __init__( + self, + parent, + id=-1, + pos=wx.DefaultPosition, + size=wx.DefaultSize, + style=wx.TR_HAS_BUTTONS | wx.TR_HIDE_ROOT | wx.TR_MULTIPLE, + validator=wx.DefaultValidator, + name="FitTree", + ): wx.TreeCtrl.__init__(self, parent, id, pos, size, style) # Define the control @@ -75,7 +82,7 @@ def __init__(self, parent, id=-1, pos=wx.DefaultPosition, phasebmp = wx.Bitmap(iconpath("phaseitem.png")) fitbmp = wx.Bitmap(iconpath("fititem.png")) calcbmp = wx.Bitmap(iconpath("calculationitem.png")) - isz = (16,16) + isz = (16, 16) il = wx.ImageList(isz[0], isz[1]) self.fitbmid = il.Add(fitbmp) self.dtsbmid = il.Add(datasetbmp) @@ -84,7 +91,6 @@ def __init__(self, parent, id=-1, pos=wx.DefaultPosition, self.SetImageList(il) self.treeImageList = il - return def InitializeTree(self): @@ -92,12 +98,12 @@ def InitializeTree(self): self.root = self.AddRoot("The Root Item") self.SetNodeType(self.root, "root") # Testing code - #fit1 = self.AddFit() - #self.AddPhase(fit1, "Phase 1") - #self.AddPhase(fit1, "Phase 2") - #self.AddDataSet(fit1, "Data 1") - #self.AddCalc(fit1, "Calc 1") - #self.Expand(fit1) + # fit1 = self.AddFit() + # self.AddPhase(fit1, "Phase 1") + # self.AddPhase(fit1, "Phase 2") + # self.AddDataSet(fit1, "Data 1") + # self.AddCalc(fit1, "Calc 1") + # self.Expand(fit1) return def GetTreeItemDict(self, node): @@ -106,7 +112,8 @@ def GetTreeItemDict(self, node): def GetFitRoot(self, node): """Return the id of the fit in which the passed node resides.""" - if not node: return + if not node: + return fitId = node nextId = self.GetItemParent(node) while nextId != self.root: @@ -136,14 +143,15 @@ def GetAllType(self, node): """Get the id of each item in the tree of the same type as node.""" nodetype = self.GetNodeType(node) fits = self.GetChildren(self.root) - if nodetype == 'fit': + if nodetype == "fit": return fits else: sametype = [] for fit in fits: children = self.GetChildren(fit) - sametype.extend( [child for child in children if - self.GetNodeType(child) == nodetype] ) + sametype.extend( + [child for child in children if self.GetNodeType(child) == nodetype] + ) return sametype def GetPhases(self, node): @@ -152,7 +160,7 @@ def GetPhases(self, node): node is either the fit-root or a node in the fit-branch of interest. """ nodes = self.GetChildren(self.GetFitRoot(node)) - ids = [id for id in nodes if self.GetNodeType(id) == 'phase'] + ids = [id for id in nodes if self.GetNodeType(id) == "phase"] return ids def GetDataSets(self, node): @@ -161,7 +169,7 @@ def GetDataSets(self, node): node is either the fit-root or a node in the fit-branch of interest. """ nodes = self.GetChildren(self.GetFitRoot(node)) - ids = [id for id in nodes if self.GetNodeType(id) == 'dataset'] + ids = [id for id in nodes if self.GetNodeType(id) == "dataset"] return ids def GetCalculations(self, node): @@ -170,7 +178,7 @@ def GetCalculations(self, node): node is either the fit-root or a node in the fit-branch of interest. """ nodes = self.GetChildren(self.GetFitRoot(node)) - ids = [id for id in nodes if self.GetNodeType(id) == 'calculation'] + ids = [id for id in nodes if self.GetNodeType(id) == "calculation"] return ids def GetNodeType(self, node): @@ -183,16 +191,17 @@ def GetNodeType(self, node): datadict = self.GetTreeItemDict(node) if datadict is None: return None - return datadict['type'] + return datadict["type"] def SetNodeType(self, node, tp): """Set the node type of a node.""" - if not node: return + if not node: + return datadict = self.GetTreeItemDict(node) if datadict is None: datadict = {} self.SetItemData(node, datadict) - datadict['type'] = tp + datadict["type"] = tp return def GetBranchName(self, node): @@ -210,9 +219,12 @@ def GetLastPhase(self, node): siblings = self.GetChildren(node) lastphase = None for sib in siblings: - if self.GetNodeType(sib) == "dataset": break - elif self.GetNodeType(sib) == "calculation": break - else: lastphase = sib + if self.GetNodeType(sib) == "dataset": + break + elif self.GetNodeType(sib) == "calculation": + break + else: + lastphase = sib return lastphase def GetLastDataSet(self, node): @@ -225,8 +237,10 @@ def GetLastDataSet(self, node): siblings = self.GetChildren(node) lastdata = None for sib in siblings: - if self.GetNodeType(sib) == "calculation": break - else: lastdata = sib + if self.GetNodeType(sib) == "calculation": + break + else: + lastdata = sib return lastdata def GetNumPhases(self, node): @@ -236,7 +250,7 @@ def GetNumPhases(self, node): """ parent = self.GetFitRoot(node) family = self.GetChildren(parent) - phases = [item for item in family if self.GetNodeType(item) == 'phase'] + phases = [item for item in family if self.GetNodeType(item) == "phase"] return len(phases) def GetNumDataSets(self, node): @@ -246,7 +260,7 @@ def GetNumDataSets(self, node): """ parent = self.GetFitRoot(node) family = self.GetChildren(parent) - phases = [item for item in family if self.GetNodeType(item) == 'dataset'] + phases = [item for item in family if self.GetNodeType(item) == "dataset"] return len(phases) def GetPositionInSubtree(self, node): @@ -263,11 +277,12 @@ def GetPositionInSubtree(self, node): for sib in brood: if sib == node: break - else: pos += 1 + else: + pos += 1 nodetype = self.GetNodeType(node) - if nodetype == 'dataset': + if nodetype == "dataset": pos -= self.GetNumPhases(node) - if nodetype == 'calculation': + if nodetype == "calculation": pos -= self.GetNumPhases(node) + self.GetNumDataSets(node) return pos @@ -280,11 +295,11 @@ def SetControlData(self, node, data): example, for a 'phase' node, it contains a Structure object. """ nodetype = self.GetNodeType(node) - if nodetype != 'fit': - message = 'Node type %s does not hold its own data' % nodetype + if nodetype != "fit": + message = "Node type %s does not hold its own data" % nodetype raise FitTreeError(message) - self.GetTreeItemDict(node)['cdata'] = data + self.GetTreeItemDict(node)["cdata"] = data return def GetControlData(self, node): @@ -295,16 +310,16 @@ def GetControlData(self, node): """ nodetype = self.GetNodeType(node) parent = self.GetFitRoot(node) - pdata = self.GetTreeItemDict(parent)['cdata'] - if nodetype == 'fit': + pdata = self.GetTreeItemDict(parent)["cdata"] + if nodetype == "fit": return pdata - elif nodetype == 'phase': + elif nodetype == "phase": pos = self.GetPositionInSubtree(node) return pdata.getStructure(pos) - elif nodetype == 'dataset': + elif nodetype == "dataset": pos = self.GetPositionInSubtree(node) return pdata.getDataSet(pos) - elif nodetype == 'calculation': + elif nodetype == "calculation": pos = self.GetPositionInSubtree(node) return pdata.getCalculation(pos) else: @@ -312,7 +327,7 @@ def GetControlData(self, node): raise FitTreeError(message) return - def AddFit(self, fitname = "Fit 1", cdata = None, paste = False): + def AddFit(self, fitname="Fit 1", cdata=None, paste=False): """Append a new fit tree to the end of the current fits. fitname -- The name of the fit. This is incremented if it already @@ -330,7 +345,7 @@ def AddFit(self, fitname = "Fit 1", cdata = None, paste = False): fitname = incrementName(fitname, names) newfit = self.AppendItem(self.root, fitname) - self.SetNodeType(newfit, 'fit') + self.SetNodeType(newfit, "fit") self.SetItemImage(newfit, self.fitbmid, wx.TreeItemIcon_Normal) pos = self.GetPositionInSubtree(newfit) @@ -347,8 +362,9 @@ def AddFit(self, fitname = "Fit 1", cdata = None, paste = False): raise return - def AddPhase(self, node, label, insertafter=None, filename=None, - makedata = True, cdata=None): + def AddPhase( + self, node, label, insertafter=None, filename=None, makedata=True, cdata=None + ): """Add a new blank Phase to the tree as a child of node. node -- The parent 'fit' node. @@ -419,8 +435,9 @@ def AddPhase(self, node, label, insertafter=None, filename=None, raise return - def AddDataSet(self, node, label, insertafter=None, filename=None, - makedata=True, cdata=None): + def AddDataSet( + self, node, label, insertafter=None, filename=None, makedata=True, cdata=None + ): """Add a new DataSet to the tree as a child of fit. node -- The parent node of the dataset. Must be 'fit' type. @@ -558,13 +575,14 @@ def CopyBranch(self, startnode): cdata = cdata.stripped() cdata.type = nodetype cdatabytes = safeCPickleDumps(cdata) - cdatabytes = 'pdfgui_cliboard='.encode() + cdatabytes - #wxpython only accepts str, use base64 to convert bytes to str + cdatabytes = "pdfgui_cliboard=".encode() + cdatabytes + # wxpython only accepts str, use base64 to convert bytes to str cdatastring = base64.b64encode(cdatabytes) textdata = wx.TextDataObject(cdatastring) if not wx.TheClipboard.IsOpened(): opened = wx.TheClipboard.Open() - if not opened: raise FitTreeError("Cannot open the clipboard.") + if not opened: + raise FitTreeError("Cannot open the clipboard.") wx.TheClipboard.SetData(textdata) wx.TheClipboard.Close() return @@ -582,10 +600,12 @@ def GetClipboard(self): textdata = wx.TextDataObject() if not wx.TheClipboard.IsOpened(): opened = wx.TheClipboard.Open() - if not opened: return None + if not opened: + return None success = wx.TheClipboard.GetData(textdata) wx.TheClipboard.Close() - if not success: return None + if not success: + return None cdatastring = textdata.GetText() cdata = None @@ -593,14 +613,14 @@ def GetClipboard(self): try: cdatabytes = base64.b64decode(cdatastring.encode()) - if cdatabytes[:16] == 'pdfgui_cliboard='.encode(): + if cdatabytes[:16] == "pdfgui_cliboard=".encode(): cdatabytes = cdatabytes[16:] cdata = pickle_loads(cdatabytes) except: pass return cdata - def PasteBranch(self, entrypoint = None): + def PasteBranch(self, entrypoint=None): """Paste the branch from the clipboard into tree at the given node. A certain type of branch can only be copied to specific places. @@ -657,7 +677,7 @@ def PasteBranch(self, entrypoint = None): elif entrytype == "fit": insertafter = entrypoint entrypoint = self.root - else: # Just in case + else: # Just in case raise FitTreeError("Cannot paste a fit branch here.") if branchtype == "phase": @@ -682,7 +702,7 @@ def PasteBranch(self, entrypoint = None): if not insertafter: # Put the branch at the beginning of the phases prepend = True - else: # Just in case + else: # Just in case raise FitTreeError("Cannot paste a phase branch here.") if branchtype == "dataset": @@ -720,16 +740,14 @@ def PasteBranch(self, entrypoint = None): insertafter = self.GetLastDataSet(entrypoint) elif entrytype == "fit": insertafter = self.GetLastDataSet(entrypoint) - else: # Just in case + else: # Just in case raise FitTreeError("Cannot paste a calculation branch here.") - # Now set the name of the item to be inserted. label = self.__copyLabel(cdata.name, entrypoint) # Now we have a label. We must insert the item into the tree. - newnode = self.__InsertBranch(cdata, entrypoint, label, insertafter, - prepend) + newnode = self.__InsertBranch(cdata, entrypoint, label, insertafter, prepend) return newnode @@ -740,13 +758,12 @@ def __copyLabel(self, oldlabel, entrypoint): siblings = self.GetChildren(entrypoint) labels = [self.GetItemText(sb) for sb in siblings] match = r"_copy\d*$" - label = re.sub(match, '', oldlabel) + label = re.sub(match, "", oldlabel) label += "_copy" label = incrementName(label, labels) return label - def __InsertBranch(self, cdata, entrypoint, label, insertafter = None, - prepend = False): + def __InsertBranch(self, cdata, entrypoint, label, insertafter=None, prepend=False): """Instert control data into the tree. cdata -- The control data that goes with the branch @@ -765,20 +782,24 @@ def __InsertBranch(self, cdata, entrypoint, label, insertafter = None, raise FitTreeError(message) branchtype = cdata.type - #cdata.name = label - if branchtype == 'fit': + # cdata.name = label + if branchtype == "fit": cdata.name = label - newnode = self.ExtendProjectTree([cdata.organization()], - clear=False, paste=True) - elif branchtype == 'phase': - newnode = self.AddPhase(entrypoint, label, insertafter=insertafter, - makedata=False, cdata=cdata) - elif branchtype == 'dataset': - newnode = self.AddDataSet(entrypoint, label, insertafter=insertafter, - makedata=False, cdata=cdata) - elif branchtype == 'calculation': - newnode = self.AddCalc(entrypoint, label, insertafter=insertafter, - makedata=False, cdata=cdata) + newnode = self.ExtendProjectTree( + [cdata.organization()], clear=False, paste=True + ) + elif branchtype == "phase": + newnode = self.AddPhase( + entrypoint, label, insertafter=insertafter, makedata=False, cdata=cdata + ) + elif branchtype == "dataset": + newnode = self.AddDataSet( + entrypoint, label, insertafter=insertafter, makedata=False, cdata=cdata + ) + elif branchtype == "calculation": + newnode = self.AddCalc( + entrypoint, label, insertafter=insertafter, makedata=False, cdata=cdata + ) else: raise FitTreeError("Unrecognized node type: %s" % branchtype) @@ -787,8 +808,7 @@ def __InsertBranch(self, cdata, entrypoint, label, insertafter = None, def DeleteBranches(self, selections): """Remove the subtree starting from the selected node(s).""" # Get a list of branch heads - branchset = [node for node in selections if self.GetNodeType(node) ==\ - "fit"] + branchset = [node for node in selections if self.GetNodeType(node) == "fit"] # Get their children childset = [] @@ -815,7 +835,7 @@ def SelectAll(self): self.SelectItem(child) return - def SelectAllType(self, node = None): + def SelectAllType(self, node=None): """Select all nodes of same type as passed node. node -- Node whose type to select. If node is None (default), then @@ -825,7 +845,8 @@ def SelectAllType(self, node = None): if node is None: # Get the first fit node fits = self.GetChildren(self.root) - if not fits: return + if not fits: + return node = fits[0] typelist = self.GetAllType(node) for item in typelist: @@ -859,13 +880,14 @@ def ExtendProjectTree(self, treelist, clear=True, paste=False): roots = [] # Return if the treelist is empty - if not treelist: return + if not treelist: + return # Build the tree for item in treelist: broot = item[0] name = broot.name - node = self.AddFit(name, cdata = broot, paste = paste) + node = self.AddFit(name, cdata=broot, paste=paste) if node is None: message = "Cannot insert data. Malformed tree list." @@ -877,18 +899,19 @@ def ExtendProjectTree(self, treelist, clear=True, paste=False): # the fit root. phases = item[2] for (name, phase) in phases: - self.AddPhase(node, name, makedata = False) + self.AddPhase(node, name, makedata=False) dsets = item[1] for (name, set) in dsets: - self.AddDataSet(node, name, makedata = False) + self.AddDataSet(node, name, makedata=False) calcs = item[3] for (name, calc) in calcs: - self.AddCalc(node, name, makedata = False) + self.AddCalc(node, name, makedata=False) for item in roots: self.Expand(item) return node + # End class FitTree @@ -897,11 +920,13 @@ class FitTreeError(ControlError): def __init__(self, *args): ControlError.__init__(self, *args) return + + # End class FitTreeError # Utility functions -def incrementName(name, namelist, start = 1): +def incrementName(name, namelist, start=1): """Increment the name by assigning the lowest number to the end such that the name does not appear in the namelist. """ @@ -909,7 +934,7 @@ def incrementName(name, namelist, start = 1): match = r"\d+$" counter = start while newname in namelist: - newname = re.sub(match, '', name) + newname = re.sub(match, "", name) counter += 1 newname = "%s%i" % (newname, counter) return newname diff --git a/src/diffpy/pdfgui/gui/insertrowsdialog.py b/src/diffpy/pdfgui/gui/insertrowsdialog.py index 29c55262..6f9389ae 100644 --- a/src/diffpy/pdfgui/gui/insertrowsdialog.py +++ b/src/diffpy/pdfgui/gui/insertrowsdialog.py @@ -18,6 +18,7 @@ import wx + class InsertRowsDialog(wx.Dialog): def __init__(self, *args, **kwds): # begin wxGlade: InsertRowsDialog.__init__ @@ -25,7 +26,14 @@ def __init__(self, *args, **kwds): wx.Dialog.__init__(self, *args, **kwds) self.Rows = wx.StaticText(self, wx.ID_ANY, "Rows:") self.spin_ctrl_Rows = wx.SpinCtrl(self, wx.ID_ANY, "1", min=0, max=100, style=0) - self.radio_box_where = wx.RadioBox(self, wx.ID_ANY, "", choices=["Above", "Below"], majorDimension=2, style=wx.RA_SPECIFY_ROWS) + self.radio_box_where = wx.RadioBox( + self, + wx.ID_ANY, + "", + choices=["Above", "Below"], + majorDimension=2, + style=wx.RA_SPECIFY_ROWS, + ) self.button_OK = wx.Button(self, wx.ID_OK, "OK") self.button_Cancel = wx.Button(self, wx.ID_CANCEL, "Cancel") @@ -58,4 +66,5 @@ def __do_layout(self): self.Layout() # end wxGlade + # end of class InsertRowsDialog diff --git a/src/diffpy/pdfgui/gui/journalpanel.py b/src/diffpy/pdfgui/gui/journalpanel.py index 9e4a1073..c4f6ee63 100644 --- a/src/diffpy/pdfgui/gui/journalpanel.py +++ b/src/diffpy/pdfgui/gui/journalpanel.py @@ -20,6 +20,7 @@ import wx from diffpy.pdfgui.gui.pdfpanel import PDFPanel + class JournalPanel(wx.Panel, PDFPanel): def __init__(self, *args, **kwds): PDFPanel.__init__(self) @@ -66,7 +67,7 @@ def __customProperties(self): self.textCtrlJournal.Bind(wx.EVT_KEY_DOWN, self.onKey) return - def onText(self, event): # wxGlade: JournalPanel. + def onText(self, event): # wxGlade: JournalPanel. """Record anything that is written into the journal.""" text = self.textCtrlJournal.GetValue() if text != self.mainFrame.control.journal: @@ -74,25 +75,31 @@ def onText(self, event): # wxGlade: JournalPanel. self.mainFrame.needsSave() return - def onExport(self, event): # wxGlade: JournalPanel. + def onExport(self, event): # wxGlade: JournalPanel. """Export the journal to an external file.""" matchstring = "Text files (*.txt)|*.txt|All Files|*" dir, filename = os.path.split(self.fullpath) - if not dir: dir = self.mainFrame.workpath - d = wx.FileDialog(None, "Export to...", - dir, filename, matchstring, - wx.FD_SAVE|wx.FD_OVERWRITE_PROMPT) + if not dir: + dir = self.mainFrame.workpath + d = wx.FileDialog( + None, + "Export to...", + dir, + filename, + matchstring, + wx.FD_SAVE | wx.FD_OVERWRITE_PROMPT, + ) if d.ShowModal() == wx.ID_OK: self.fullpath = d.GetPath() self.mainFrame.workpath = os.path.dirname(self.fullpath) - outfile = open(self.fullpath, 'w') + outfile = open(self.fullpath, "w") outfile.write(self.mainFrame.control.journal) outfile.close() d.Destroy() return - def onClose(self, event): # wxGlade: JournalPanel. + def onClose(self, event): # wxGlade: JournalPanel. self._close() return diff --git a/src/diffpy/pdfgui/gui/main.py b/src/diffpy/pdfgui/gui/main.py index 138d7b4f..a3d37917 100644 --- a/src/diffpy/pdfgui/gui/main.py +++ b/src/diffpy/pdfgui/gui/main.py @@ -18,16 +18,20 @@ import wx + class PDFGuiApp(wx.App): def OnInit(self): from diffpy.pdfgui.gui.mainframe import MainFrame + self.frame = MainFrame(None, -1, "") self.SetTopWindow(self.frame) self.frame.Show() return True + # end of class PDFGuiApp + def main(): """Kick starter for the PDFgui graphical user interface. This function is normally called from a light-weight console @@ -39,5 +43,6 @@ def main(): app.MainLoop() return + if __name__ == "__main__": main() diff --git a/src/diffpy/pdfgui/gui/mainframe.py b/src/diffpy/pdfgui/gui/mainframe.py index dc33a9fc..558431c2 100644 --- a/src/diffpy/pdfgui/gui/mainframe.py +++ b/src/diffpy/pdfgui/gui/mainframe.py @@ -71,6 +71,7 @@ # selection sends two selection events on windows. One for an empty selection # and one with the new selections. + class MainFrame(wx.Frame): """The left pane is a FitTree (from fittree.py), the right is a dynamic panel, accessed via the data member rightPanel, which can hold one of any @@ -170,15 +171,27 @@ class MainFrame(wx.Frame): flag tells the error handlers to ignore any errors that take place during shutdown. """ + def __init__(self, *args, **kwds): kwds["style"] = wx.DEFAULT_FRAME_STYLE wx.Frame.__init__(self, *args, **kwds) - self.SetMinSize((700,500)) + self.SetMinSize((700, 500)) self.auiManager = wx.aui.AuiManager(self) - self.treeCtrlMain = FitTree(self, -1, style=wx.TR_HAS_BUTTONS|wx.TR_NO_LINES|wx.TR_EDIT_LABELS|wx.TR_MULTIPLE|wx.TR_HIDE_ROOT|wx.TR_MULTIPLE|wx.TR_DEFAULT_STYLE|wx.SUNKEN_BORDER) + self.treeCtrlMain = FitTree( + self, + -1, + style=wx.TR_HAS_BUTTONS + | wx.TR_NO_LINES + | wx.TR_EDIT_LABELS + | wx.TR_MULTIPLE + | wx.TR_HIDE_ROOT + | wx.TR_MULTIPLE + | wx.TR_DEFAULT_STYLE + | wx.SUNKEN_BORDER, + ) self.plotPanel = PlotPanel(self, -1) self.outputPanel = OutputPanel(self, -1) self.journalPanel = JournalPanel(self, -1) @@ -186,14 +199,12 @@ def __init__(self, *args, **kwds): self.__customProperties() - self.Bind(wx.EVT_TREE_SEL_CHANGING, self.onTreeSelChanging, - self.treeCtrlMain) - self.Bind(wx.EVT_TREE_SEL_CHANGED, self.onTreeSelChanged, - self.treeCtrlMain) - self.Bind(wx.EVT_TREE_END_LABEL_EDIT, self.onEndLabelEdit, - self.treeCtrlMain) - self.Bind(wx.EVT_TREE_BEGIN_LABEL_EDIT, self.onBeginLabelEdit, - self.treeCtrlMain) + self.Bind(wx.EVT_TREE_SEL_CHANGING, self.onTreeSelChanging, self.treeCtrlMain) + self.Bind(wx.EVT_TREE_SEL_CHANGED, self.onTreeSelChanged, self.treeCtrlMain) + self.Bind(wx.EVT_TREE_END_LABEL_EDIT, self.onEndLabelEdit, self.treeCtrlMain) + self.Bind( + wx.EVT_TREE_BEGIN_LABEL_EDIT, self.onBeginLabelEdit, self.treeCtrlMain + ) self.__customBindings() self.__cmdLineLoad() self.updateTitle() @@ -202,7 +213,6 @@ def __init__(self, *args, **kwds): self.switchRightPanel("welcome") return - # USER CONFIGURATION CODE ################################################# def __cmdLineLoad(self): @@ -231,34 +241,34 @@ def __defineLocalIds(self): """ # Functions that modify the tree. # These are used in the fitting right-click menu and the main menu. - self.newFitId = wx12.NewIdRef() # New Fit - self.newCalcId = wx12.NewIdRef() # New Calculation - self.newPhaseId = wx12.NewIdRef() # New Phase - self.newDataId = wx12.NewIdRef() # New Data Set - self.deleteId = wx.ID_DELETE # Delete tree item - self.copyId = wx.ID_COPY # Copy a tree item - self.pasteId = wx.ID_PASTE # Paste a tree item into tree + self.newFitId = wx12.NewIdRef() # New Fit + self.newCalcId = wx12.NewIdRef() # New Calculation + self.newPhaseId = wx12.NewIdRef() # New Phase + self.newDataId = wx12.NewIdRef() # New Data Set + self.deleteId = wx.ID_DELETE # Delete tree item + self.copyId = wx.ID_COPY # Copy a tree item + self.pasteId = wx.ID_PASTE # Paste a tree item into tree self.pasteLinkId = wx12.NewIdRef() # Paste and link a fit node # Misc. functions, these are exclusive to the main menu. - self.newId = wx.ID_NEW # Start a new Project - self.openId = wx.ID_OPEN # Open a project - self.recentId = None # Open a recent project (set later) - self.saveId = wx.ID_SAVE # Save the project - self.saveAsId = wx.ID_SAVEAS # Save the project as... - self.quitId = wx.ID_CLOSE # Quit the program - self.runFitId = wx12.NewIdRef() # Run a fit - self.stopFitId = wx12.NewIdRef() # Stop a fit + self.newId = wx.ID_NEW # Start a new Project + self.openId = wx.ID_OPEN # Open a project + self.recentId = None # Open a recent project (set later) + self.saveId = wx.ID_SAVE # Save the project + self.saveAsId = wx.ID_SAVEAS # Save the project as... + self.quitId = wx.ID_CLOSE # Quit the program + self.runFitId = wx12.NewIdRef() # Run a fit + self.stopFitId = wx12.NewIdRef() # Stop a fit self.quickPlotId = wx12.NewIdRef() # Quick plot a fit - self.exportFitPDFId = wx12.NewIdRef() # Save a fit PDF + self.exportFitPDFId = wx12.NewIdRef() # Save a fit PDF self.exportFitStruId = wx12.NewIdRef() # Save a fit structure self.exportNewStruId = wx12.NewIdRef() # Export a 'new' structure - self.plotIStructId = wx12.NewIdRef() # Plot initial structure - self.plotFStructId = wx12.NewIdRef() # Plot final structure - self.printBLId = wx12.NewIdRef() # Print the bond lengths of a structure - self.printBAId = wx12.NewIdRef() # Print the bond angles of a structure + self.plotIStructId = wx12.NewIdRef() # Plot initial structure + self.plotFStructId = wx12.NewIdRef() # Plot final structure + self.printBLId = wx12.NewIdRef() # Print the bond lengths of a structure + self.printBAId = wx12.NewIdRef() # Print the bond angles of a structure self.exportResId = wx12.NewIdRef() # Save the results file - self.runCalcId = wx12.NewIdRef() # Run a calculation + self.runCalcId = wx12.NewIdRef() # Run a calculation self.exportCalcPDFId = wx12.NewIdRef() # Save a calculated PDF return @@ -279,20 +289,20 @@ def __customProperties(self): # Constants needed for communication with the control self.ERROR = 1 - self.UPDATE = 1<<1 - self.OUTPUT = 1<<2 - self.PLOTNOW = 1<<3 + self.UPDATE = 1 << 1 + self.OUTPUT = 1 << 2 + self.PLOTNOW = 1 << 3 # Needed for the error checker so it doesn't throw errors at quit time self.quitting = False # Wrap the events to use an event handler - self.mainFrame = self # needed by error wrapper + self.mainFrame = self # needed by error wrapper catchObjectErrors(self) # Needed for loading and saving self.fullpath = "" - self.workpath = os.path.abspath('.') + self.workpath = os.path.abspath(".") # The dictionary of running fits/calculations self.runningDict = {} @@ -310,31 +320,32 @@ def __customProperties(self): # data type (fit, dataset, phase, calculation). This allows for # automatic switching of panels. self.dynamicPanels = { - "blank" : self.panelDynamic, - "welcome" : WelcomePanel(self, -1), - "fit" : FitNotebookPanel(self, -1), - "phase" : PhaseNotebookPanel(self, -1), - "dataset" : DataSetPanel(self, -1), - "calculation" : CalculationPanel(self, -1), - "adddata" : AddDataPanel(self, -1), - "addphase" : AddPhasePanel(self, -1), - "preferences" : PreferencesPanel(self, -1), - "rseries" : RSeriesPanel(self, -1), - "tseries" : TemperatureSeriesPanel(self, -1), - "dseries" : DopingSeriesPanel(self, -1), - } + "blank": self.panelDynamic, + "welcome": WelcomePanel(self, -1), + "fit": FitNotebookPanel(self, -1), + "phase": PhaseNotebookPanel(self, -1), + "dataset": DataSetPanel(self, -1), + "calculation": CalculationPanel(self, -1), + "adddata": AddDataPanel(self, -1), + "addphase": AddPhasePanel(self, -1), + "preferences": PreferencesPanel(self, -1), + "rseries": RSeriesPanel(self, -1), + "tseries": TemperatureSeriesPanel(self, -1), + "dseries": DopingSeriesPanel(self, -1), + } # Prepare the right pane. Display the welcome screen. self.rightPanel = self.panelDynamic for key in self.dynamicPanels: - self.auiManager.AddPane(self.dynamicPanels[key], - wx.aui.AuiPaneInfo(). - Name(key). - CenterPane(). - BestSize(wx.Size(400,380)). - MinSize(wx.Size(190,200)). - Hide() - ) + self.auiManager.AddPane( + self.dynamicPanels[key], + wx.aui.AuiPaneInfo() + .Name(key) + .CenterPane() + .BestSize(wx.Size(400, 380)) + .MinSize(wx.Size(190, 200)) + .Hide(), + ) self.dynamicPanels[key].mainFrame = self self.dynamicPanels[key].treeCtrlMain = self.treeCtrlMain self.dynamicPanels[key].cP = self.cP @@ -353,59 +364,70 @@ def __customProperties(self): # Position other panels. Note that currently MinimizeButton does not do # anything. It is to be implemented in future versions of wx.aui - self.auiManager.AddPane(self.outputPanel, wx.aui.AuiPaneInfo(). - Name("outputPanel").Caption("PDFfit2 Output"). - Bottom(). - TopDockable(). - BottomDockable(). - LeftDockable(). - RightDockable(). - MinimizeButton(). - BestSize(wx.Size(400,40)). - MinSize(wx.Size(200,40)) - ) - self.auiManager.AddPane(self.treeCtrlMain, wx.aui.AuiPaneInfo(). - Name("treeCtrlMain").Caption("Fit Tree"). - Left(). - TopDockable(). - BottomDockable(). - LeftDockable(). - RightDockable(). - MinimizeButton(). - BestSize(wx.Size(200,100)). - MinSize(wx.Size(200,40)) - ) - self.auiManager.AddPane(self.plotPanel, wx.aui.AuiPaneInfo(). - Name("plotPanel").Caption("Plot Control"). - Left(). - TopDockable(). - BottomDockable(). - LeftDockable(). - RightDockable(). - MinimizeButton(). - BestSize(wx.Size(200,250)). - MinSize(wx.Size(200,150)) - ) - self.auiManager.AddPane(self.journalPanel, wx.aui.AuiPaneInfo(). - Name("journalPanel").Caption("Project Journal"). - TopDockable(). - BottomDockable(). - LeftDockable(). - RightDockable(). - MinimizeButton(). - Hide(). - BestSize(wx.Size(450,450)). - MinSize(wx.Size(200,200)). - FloatingSize(wx.Size(450, 450)). - Float() - ) - + self.auiManager.AddPane( + self.outputPanel, + wx.aui.AuiPaneInfo() + .Name("outputPanel") + .Caption("PDFfit2 Output") + .Bottom() + .TopDockable() + .BottomDockable() + .LeftDockable() + .RightDockable() + .MinimizeButton() + .BestSize(wx.Size(400, 40)) + .MinSize(wx.Size(200, 40)), + ) + self.auiManager.AddPane( + self.treeCtrlMain, + wx.aui.AuiPaneInfo() + .Name("treeCtrlMain") + .Caption("Fit Tree") + .Left() + .TopDockable() + .BottomDockable() + .LeftDockable() + .RightDockable() + .MinimizeButton() + .BestSize(wx.Size(200, 100)) + .MinSize(wx.Size(200, 40)), + ) + self.auiManager.AddPane( + self.plotPanel, + wx.aui.AuiPaneInfo() + .Name("plotPanel") + .Caption("Plot Control") + .Left() + .TopDockable() + .BottomDockable() + .LeftDockable() + .RightDockable() + .MinimizeButton() + .BestSize(wx.Size(200, 250)) + .MinSize(wx.Size(200, 150)), + ) + self.auiManager.AddPane( + self.journalPanel, + wx.aui.AuiPaneInfo() + .Name("journalPanel") + .Caption("Project Journal") + .TopDockable() + .BottomDockable() + .LeftDockable() + .RightDockable() + .MinimizeButton() + .Hide() + .BestSize(wx.Size(450, 450)) + .MinSize(wx.Size(200, 200)) + .FloatingSize(wx.Size(450, 450)) + .Float(), + ) # Continue with initialization - self.__defineLocalIds() # Ids for menu items - self.__setupMainMenu() # Make the main menu - self.__setupToolBar() # Make the toolbar - self.treeCtrlMain.InitializeTree() # Initialize the tree + self.__defineLocalIds() # Ids for menu items + self.__setupMainMenu() # Make the main menu + self.__setupToolBar() # Make the toolbar + self.treeCtrlMain.InitializeTree() # Initialize the tree # Load the configuration self.loadConfiguration() @@ -424,98 +446,124 @@ def __setupMainMenu(self): # File Menu self.fileMenu = wx12.Menu() - self.newItem = wx.MenuItem(self.fileMenu, self.newId, - "&New Project\tCtrl+n", "", wx.ITEM_NORMAL) + self.newItem = wx.MenuItem( + self.fileMenu, self.newId, "&New Project\tCtrl+n", "", wx.ITEM_NORMAL + ) self.fileMenu.Append(self.newItem) - self.openItem = wx.MenuItem(self.fileMenu, self.openId, - "&Open Project\tCtrl+o", "", wx.ITEM_NORMAL) + self.openItem = wx.MenuItem( + self.fileMenu, self.openId, "&Open Project\tCtrl+o", "", wx.ITEM_NORMAL + ) self.fileMenu.Append(self.openItem) self.recentMenu = wx12.Menu() msub = self.fileMenu.AppendSubMenu(self.recentMenu, "&Recent Files") self.recentId = msub.Id self.fileMenu.AppendSeparator() - self.saveItem = wx.MenuItem(self.fileMenu, self.saveId, - "&Save Project\tCtrl+s", "", wx.ITEM_NORMAL) + self.saveItem = wx.MenuItem( + self.fileMenu, self.saveId, "&Save Project\tCtrl+s", "", wx.ITEM_NORMAL + ) self.fileMenu.Append(self.saveItem) - self.saveAsItem = wx.MenuItem(self.fileMenu, self.saveAsId, - "Save Project &as\tCtrl+Shift+s", "", wx.ITEM_NORMAL) + self.saveAsItem = wx.MenuItem( + self.fileMenu, + self.saveAsId, + "Save Project &as\tCtrl+Shift+s", + "", + wx.ITEM_NORMAL, + ) self.fileMenu.Append(self.saveAsItem) self.fileMenu.AppendSeparator() - self.quitItem = wx.MenuItem(self.fileMenu, self.quitId, - "&Quit\tCtrl+q", "", wx.ITEM_NORMAL) + self.quitItem = wx.MenuItem( + self.fileMenu, self.quitId, "&Quit\tCtrl+q", "", wx.ITEM_NORMAL + ) self.fileMenu.Append(self.quitItem) self.menuBar.Append(self.fileMenu, "&File") # End File Menu # Edit Menu self.editMenu = wx12.Menu() - self.delItem = wx.MenuItem(self.editMenu, self.deleteId, - "&Delete Item(s)\tCtrl+X", "", wx.ITEM_NORMAL) + self.delItem = wx.MenuItem( + self.editMenu, self.deleteId, "&Delete Item(s)\tCtrl+X", "", wx.ITEM_NORMAL + ) self.editMenu.Append(self.delItem) - self.copyItem = wx.MenuItem(self.editMenu, self.copyId, - "&Copy Item\tCtrl+C", "", wx.ITEM_NORMAL) + self.copyItem = wx.MenuItem( + self.editMenu, self.copyId, "&Copy Item\tCtrl+C", "", wx.ITEM_NORMAL + ) self.editMenu.Append(self.copyItem) - self.pasteItem = wx.MenuItem(self.editMenu, self.pasteId, - "&Paste Item\tCtrl+V", "", wx.ITEM_NORMAL) + self.pasteItem = wx.MenuItem( + self.editMenu, self.pasteId, "&Paste Item\tCtrl+V", "", wx.ITEM_NORMAL + ) self.editMenu.Append(self.pasteItem) - self.pasteLinkItem = wx.MenuItem(self.editMenu, self.pasteLinkId, - "Paste &Linked Fit", "", wx.ITEM_NORMAL) + self.pasteLinkItem = wx.MenuItem( + self.editMenu, self.pasteLinkId, "Paste &Linked Fit", "", wx.ITEM_NORMAL + ) self.editMenu.Append(self.pasteLinkItem) self.editMenu.AppendSeparator() - self.prefItem = wx.MenuItem(self.editMenu, wx12.NewIdRef(), - "&Preferences", "", wx.ITEM_NORMAL) + self.prefItem = wx.MenuItem( + self.editMenu, wx12.NewIdRef(), "&Preferences", "", wx.ITEM_NORMAL + ) self.editMenu.Append(self.prefItem) self.menuBar.Append(self.editMenu, "&Edit") # End Edit Menu # View Menu self.viewMenu = wx12.Menu() - self.defaultLayoutItem = wx.MenuItem(self.editMenu, wx12.NewIdRef(), - "Default Window Layout", "", wx.ITEM_NORMAL) + self.defaultLayoutItem = wx.MenuItem( + self.editMenu, wx12.NewIdRef(), "Default Window Layout", "", wx.ITEM_NORMAL + ) self.viewMenu.Append(self.defaultLayoutItem) self.viewMenu.AppendSeparator() # These items are context sensitive. - self.showFitItem = wx.MenuItem(self.viewMenu, wx12.NewIdRef(), - "Show Fit Tree", "", wx.ITEM_NORMAL) + self.showFitItem = wx.MenuItem( + self.viewMenu, wx12.NewIdRef(), "Show Fit Tree", "", wx.ITEM_NORMAL + ) self.viewMenu.Append(self.showFitItem) - self.showPlotItem = wx.MenuItem(self.viewMenu, wx12.NewIdRef(), - "Show Plot Control", "", wx.ITEM_NORMAL) + self.showPlotItem = wx.MenuItem( + self.viewMenu, wx12.NewIdRef(), "Show Plot Control", "", wx.ITEM_NORMAL + ) self.viewMenu.Append(self.showPlotItem) - self.showOutputItem = wx.MenuItem(self.viewMenu, wx12.NewIdRef(), - "Show Output", "", wx.ITEM_NORMAL) + self.showOutputItem = wx.MenuItem( + self.viewMenu, wx12.NewIdRef(), "Show Output", "", wx.ITEM_NORMAL + ) self.viewMenu.Append(self.showOutputItem) - self.showJournalItem = wx.MenuItem(self.viewMenu, wx12.NewIdRef(), - "Show Journal\tCtrl+j", "", wx.ITEM_NORMAL) + self.showJournalItem = wx.MenuItem( + self.viewMenu, wx12.NewIdRef(), "Show Journal\tCtrl+j", "", wx.ITEM_NORMAL + ) self.viewMenu.Append(self.showJournalItem) self.menuBar.Append(self.viewMenu, "&View") # Fits Menu self.fitsMenu = wx12.Menu() - self.newFitItem = wx.MenuItem(self.fitsMenu, self.newFitId, - "&New Fit\tCtrl+t", "", wx.ITEM_NORMAL) + self.newFitItem = wx.MenuItem( + self.fitsMenu, self.newFitId, "&New Fit\tCtrl+t", "", wx.ITEM_NORMAL + ) self.fitsMenu.Append(self.newFitItem) self.fitsMenu.AppendSeparator() - self.runFitItem = wx.MenuItem(self.fitsMenu, self.runFitId, - "&Run Selected Fits", "", wx.ITEM_NORMAL) + self.runFitItem = wx.MenuItem( + self.fitsMenu, self.runFitId, "&Run Selected Fits", "", wx.ITEM_NORMAL + ) self.fitsMenu.Append(self.runFitItem) - self.stopFitItem = wx.MenuItem(self.fitsMenu, self.stopFitId, - "&Stop Fitting", "", wx.ITEM_NORMAL) + self.stopFitItem = wx.MenuItem( + self.fitsMenu, self.stopFitId, "&Stop Fitting", "", wx.ITEM_NORMAL + ) self.fitsMenu.Append(self.stopFitItem) self.fitsMenu.AppendSeparator() - self.expResItem = wx.MenuItem(self.fitsMenu, self.exportResId, - "Export Resu<s File", "", wx.ITEM_NORMAL) + self.expResItem = wx.MenuItem( + self.fitsMenu, self.exportResId, "Export Resu<s File", "", wx.ITEM_NORMAL + ) self.fitsMenu.Append(self.expResItem) self.fitsMenu.AppendSeparator() # Macros sub-menu self.macrosMenu = wx12.Menu() - self.rseriesItem = wx.MenuItem(self.macrosMenu, wx12.NewIdRef(), - "r-Series", "", wx.ITEM_NORMAL) + self.rseriesItem = wx.MenuItem( + self.macrosMenu, wx12.NewIdRef(), "r-Series", "", wx.ITEM_NORMAL + ) self.macrosMenu.Append(self.rseriesItem) - self.tseriesItem = wx.MenuItem(self.macrosMenu, wx12.NewIdRef(), - "Temperature Series", "", wx.ITEM_NORMAL) + self.tseriesItem = wx.MenuItem( + self.macrosMenu, wx12.NewIdRef(), "Temperature Series", "", wx.ITEM_NORMAL + ) self.macrosMenu.Append(self.tseriesItem) - self.dseriesItem = wx.MenuItem(self.macrosMenu, wx12.NewIdRef(), - "Doping Series", "", wx.ITEM_NORMAL) + self.dseriesItem = wx.MenuItem( + self.macrosMenu, wx12.NewIdRef(), "Doping Series", "", wx.ITEM_NORMAL + ) self.macrosMenu.Append(self.dseriesItem) self.fitsMenu.AppendSubMenu(self.macrosMenu, "Macros") self.menuBar.Append(self.fitsMenu, "Fi&ts") @@ -523,81 +571,127 @@ def __setupMainMenu(self): # Phases Menu self.phasesMenu = wx12.Menu() - self.newPhaseItem = wx.MenuItem(self.phasesMenu, self.newPhaseId, - "&New Phase\tCtrl+p", "", wx.ITEM_NORMAL) + self.newPhaseItem = wx.MenuItem( + self.phasesMenu, self.newPhaseId, "&New Phase\tCtrl+p", "", wx.ITEM_NORMAL + ) self.phasesMenu.Append(self.newPhaseItem) self.phasesMenu.AppendSeparator() - self.printBLItem = wx.MenuItem(self.phasesMenu, self.printBLId, - "Calculate bond lengths", "", wx.ITEM_NORMAL) + self.printBLItem = wx.MenuItem( + self.phasesMenu, + self.printBLId, + "Calculate bond lengths", + "", + wx.ITEM_NORMAL, + ) self.phasesMenu.Append(self.printBLItem) - self.printBAItem = wx.MenuItem(self.phasesMenu, self.printBAId, - "Calculate bond angles", "", wx.ITEM_NORMAL) + self.printBAItem = wx.MenuItem( + self.phasesMenu, self.printBAId, "Calculate bond angles", "", wx.ITEM_NORMAL + ) self.phasesMenu.Append(self.printBAItem) self.phasesMenu.AppendSeparator() - self.expNewPhaseItem = wx.MenuItem(self.phasesMenu, - self.exportNewStruId, "Export &Selected Phase", "", - wx.ITEM_NORMAL) + self.expNewPhaseItem = wx.MenuItem( + self.phasesMenu, + self.exportNewStruId, + "Export &Selected Phase", + "", + wx.ITEM_NORMAL, + ) self.phasesMenu.Append(self.expNewPhaseItem) - self.expStruItem = wx.MenuItem(self.fitsMenu, self.exportFitStruId, - "&Export Fit Structure", "", wx.ITEM_NORMAL) + self.expStruItem = wx.MenuItem( + self.fitsMenu, + self.exportFitStruId, + "&Export Fit Structure", + "", + wx.ITEM_NORMAL, + ) self.phasesMenu.Append(self.expStruItem) self.phasesMenu.AppendSeparator() - self.plotIStructItem = wx.MenuItem(self.phasesMenu, - self.plotIStructId, "&Plot Initial Structure", "", - wx.ITEM_NORMAL) + self.plotIStructItem = wx.MenuItem( + self.phasesMenu, + self.plotIStructId, + "&Plot Initial Structure", + "", + wx.ITEM_NORMAL, + ) self.phasesMenu.Append(self.plotIStructItem) - self.plotFStructItem = wx.MenuItem(self.phasesMenu, - self.plotFStructId, "&Plot Final Structure", "", - wx.ITEM_NORMAL) + self.plotFStructItem = wx.MenuItem( + self.phasesMenu, + self.plotFStructId, + "&Plot Final Structure", + "", + wx.ITEM_NORMAL, + ) self.phasesMenu.Append(self.plotFStructItem) - - self.menuBar.Append(self.phasesMenu, "&Phases") # End Phases Menu # Data Menu self.dataMenu = wx12.Menu() - self.newDataItem = wx.MenuItem(self.dataMenu, self.newDataId, - "&New Data Set\tCtrl+d", "", wx.ITEM_NORMAL) + self.newDataItem = wx.MenuItem( + self.dataMenu, self.newDataId, "&New Data Set\tCtrl+d", "", wx.ITEM_NORMAL + ) self.dataMenu.Append(self.newDataItem) self.dataMenu.AppendSeparator() - self.expFitPDFItem = wx.MenuItem(self.fitsMenu, self.exportFitPDFId, - "&Export Fit PDF", "", wx.ITEM_NORMAL) + self.expFitPDFItem = wx.MenuItem( + self.fitsMenu, self.exportFitPDFId, "&Export Fit PDF", "", wx.ITEM_NORMAL + ) self.dataMenu.Append(self.expFitPDFItem) self.menuBar.Append(self.dataMenu, "&Data") # End Data Menu # Calculations Menu self.calcMenu = wx12.Menu() - self.newCalcItem = wx.MenuItem(self.calcMenu, self.newCalcId, - "&New Calculation\tCtrl+l", "", wx.ITEM_NORMAL) + self.newCalcItem = wx.MenuItem( + self.calcMenu, + self.newCalcId, + "&New Calculation\tCtrl+l", + "", + wx.ITEM_NORMAL, + ) self.calcMenu.Append(self.newCalcItem) self.calcMenu.AppendSeparator() - self.runCalcItem = wx.MenuItem(self.calcMenu, self.runCalcId, - "&Run Selected Calculation", "", wx.ITEM_NORMAL) + self.runCalcItem = wx.MenuItem( + self.calcMenu, + self.runCalcId, + "&Run Selected Calculation", + "", + wx.ITEM_NORMAL, + ) self.calcMenu.Append(self.runCalcItem) self.calcMenu.AppendSeparator() - self.expCalcPDFItem = wx.MenuItem(self.calcMenu, self.exportCalcPDFId, - "&Export Selected Calculation", "", wx.ITEM_NORMAL) + self.expCalcPDFItem = wx.MenuItem( + self.calcMenu, + self.exportCalcPDFId, + "&Export Selected Calculation", + "", + wx.ITEM_NORMAL, + ) self.calcMenu.Append(self.expCalcPDFItem) self.menuBar.Append(self.calcMenu, "Ca&lculations") # End Calculations Menu - # Help Menu self.helpMenu = wx12.Menu() - self.docItem = wx.MenuItem(self.helpMenu, wx12.NewIdRef(), - "&Documentation\tF1", "", wx.ITEM_NORMAL) + self.docItem = wx.MenuItem( + self.helpMenu, wx12.NewIdRef(), "&Documentation\tF1", "", wx.ITEM_NORMAL + ) self.helpMenu.Append(self.docItem) - self.requestItem = wx.MenuItem(self.helpMenu, wx12.NewIdRef(), - "Request a Feature / Report a Bug", "", wx.ITEM_NORMAL) + self.requestItem = wx.MenuItem( + self.helpMenu, + wx12.NewIdRef(), + "Request a Feature / Report a Bug", + "", + wx.ITEM_NORMAL, + ) self.helpMenu.Append(self.requestItem) - self.communityItem = wx.MenuItem(self.helpMenu, wx12.NewIdRef(), - "PDFgui Community", "", wx.ITEM_NORMAL) + self.communityItem = wx.MenuItem( + self.helpMenu, wx12.NewIdRef(), "PDFgui Community", "", wx.ITEM_NORMAL + ) self.helpMenu.Append(self.communityItem) - self.aboutItem = wx.MenuItem(self.helpMenu, wx12.NewIdRef(), - "&About", "", wx.ITEM_NORMAL) + self.aboutItem = wx.MenuItem( + self.helpMenu, wx12.NewIdRef(), "&About", "", wx.ITEM_NORMAL + ) self.helpMenu.Append(self.aboutItem) self.menuBar.Append(self.helpMenu, "&Help") # End Help Menu @@ -615,18 +709,31 @@ def __setupToolBar(self): size = (16, 16) bitmap = wx.ArtProvider.GetBitmap(wx.ART_NEW, wx.ART_TOOLBAR, size) self.toolBar.AddTool( - self.newId, "New Project", bitmap, wx.NullBitmap, wx.ITEM_NORMAL, - "Start a new project") - bitmap = wx.ArtProvider.GetBitmap( - wx.ART_FILE_OPEN, wx.ART_TOOLBAR, size) + self.newId, + "New Project", + bitmap, + wx.NullBitmap, + wx.ITEM_NORMAL, + "Start a new project", + ) + bitmap = wx.ArtProvider.GetBitmap(wx.ART_FILE_OPEN, wx.ART_TOOLBAR, size) self.toolBar.AddTool( - self.openId, "Open Project", bitmap, wx.NullBitmap, wx.ITEM_NORMAL, - "Open an existing project") - bitmap = wx.ArtProvider.GetBitmap( - wx.ART_FILE_SAVE, wx.ART_TOOLBAR, size) + self.openId, + "Open Project", + bitmap, + wx.NullBitmap, + wx.ITEM_NORMAL, + "Open an existing project", + ) + bitmap = wx.ArtProvider.GetBitmap(wx.ART_FILE_SAVE, wx.ART_TOOLBAR, size) self.toolBar.AddTool( - self.saveId, "Save Project", bitmap, wx.NullBitmap, wx.ITEM_NORMAL, - "Save this project") + self.saveId, + "Save Project", + bitmap, + wx.NullBitmap, + wx.ITEM_NORMAL, + "Save this project", + ) self.toolBar.AddSeparator() # This fixes the shadowing problem on Windows. # The bitmap has a white transparency color (mask) @@ -636,21 +743,36 @@ def __setupToolBar(self): mask = wx.Mask(bitmap, maskcolor) bitmap.SetMask(mask) self.toolBar.AddTool( - self.runFitId, "Start", bitmap, wx.NullBitmap, wx.ITEM_NORMAL, - "Start a fit or calculation") + self.runFitId, + "Start", + bitmap, + wx.NullBitmap, + wx.ITEM_NORMAL, + "Start a fit or calculation", + ) bitmap = wx.Bitmap(iconpath("stop.png")) bitmap.SetSize(size) mask = wx.Mask(bitmap, maskcolor) bitmap.SetMask(mask) self.toolBar.AddTool( - self.stopFitId, "Stop", bitmap, wx.NullBitmap, wx.ITEM_NORMAL, - "Stop running fits or calculations") + self.stopFitId, + "Stop", + bitmap, + wx.NullBitmap, + wx.ITEM_NORMAL, + "Stop running fits or calculations", + ) self.toolBar.AddSeparator() bitmap = wx.Bitmap(iconpath("datasetitem.png")) bitmap.SetSize(size) self.toolBar.AddTool( - self.quickPlotId, "Quick plot", bitmap, wx.NullBitmap, - wx.ITEM_NORMAL, "Plot PDF or structure") + self.quickPlotId, + "Quick plot", + bitmap, + wx.NullBitmap, + wx.ITEM_NORMAL, + "Plot PDF or structure", + ) self.toolBar.Realize() return @@ -664,8 +786,8 @@ def __customBindings(self): # Double-click select all type on tree # FIXME - this doesn't work, I suspect the problem is with the tree # selection code. - #self.treeCtrlMain.Bind(wx.EVT_LEFT_DCLICK, self.onDoubleClick2) - #self.Bind(wx.EVT_TREE_ITEM_ACTIVATED, self.onDoubleClick, self.treeCtrlMain) + # self.treeCtrlMain.Bind(wx.EVT_LEFT_DCLICK, self.onDoubleClick2) + # self.Bind(wx.EVT_TREE_ITEM_ACTIVATED, self.onDoubleClick, self.treeCtrlMain) # Middle-click quickplot self.Bind(wx.EVT_TREE_ITEM_MIDDLE_CLICK, self.onMiddleClick, self.treeCtrlMain) # Catch key events for the tree @@ -692,8 +814,7 @@ def __menuBindings(self): self.Bind(wx.EVT_MENU, self.onSaveAs, id=self.saveAsId) self.Bind(wx.EVT_MENU, self.onQuit, id=self.quitId) # For recent items - self.Bind(wx.EVT_MENU_RANGE, self.onMRUFile, - id=wx.ID_FILE1, id2=wx.ID_FILE5) + self.Bind(wx.EVT_MENU_RANGE, self.onMRUFile, id=wx.ID_FILE1, id2=wx.ID_FILE5) ## Edit Menu self.Bind(wx.EVT_MENU, self.onDelete, id=self.deleteId) @@ -783,8 +904,8 @@ def switchRightPanel(self, paneltype): self.auiManager.GetPane(key).Hide() # Why doesn't this work? - #key = self.rightPanel.key - #self.auiManager.GetPane(key).Hide() + # key = self.rightPanel.key + # self.auiManager.GetPane(key).Hide() if paneltype is None: paneltype = "blank" @@ -836,24 +957,24 @@ def setPanelSpecificData(self, paneltype): node = selections[0] dataobject = self.treeCtrlMain.GetControlData(node) - if paneltype == 'phase': + if paneltype == "phase": self.rightPanel.configuration = dataobject.initial self.rightPanel.constraints = dataobject.constraints self.rightPanel.results = dataobject.refined - elif paneltype == 'dataset': + elif paneltype == "dataset": self.rightPanel.configuration = dataobject self.rightPanel.constraints = dataobject.constraints self.rightPanel.results = dataobject.refined - elif paneltype == 'fit': + elif paneltype == "fit": dataobject.updateParameters() self.rightPanel.fit = dataobject - elif paneltype == 'calculation': + elif paneltype == "calculation": self.rightPanel.calculation = dataobject - elif paneltype == 'rseries': + elif paneltype == "rseries": self.rightPanel.fit = dataobject - elif paneltype == 'tseries': + elif paneltype == "tseries": self.rightPanel.fit = dataobject - elif paneltype == 'dseries': + elif paneltype == "dseries": self.rightPanel.fit = dataobject return @@ -888,7 +1009,7 @@ def setMode(self, mode): * menuBar is disabled """ self.mode = mode - if mode == 'fitting': + if mode == "fitting": self.treeCtrlMain.Enable(True) self.plotPanel.Enable(True) self.toolBar.Enable(True) @@ -932,6 +1053,7 @@ def loadConfiguration(self): self.auiManager.LoadPerspective(perspective) else: from diffpy.pdfgui.gui.windowperspective import default + self.auiManager.LoadPerspective(default) # Load the window dimensions @@ -943,7 +1065,7 @@ def loadConfiguration(self): if self.cP.has_option("SIZE", "height"): h = self.cP.get("SIZE", "height") h = int(h) - self.SetSize((w,h)) + self.SetSize((w, h)) # Load structure viewer information and put this in the configure panel viewerconfig = {} @@ -965,13 +1087,13 @@ def updateConfiguration(self): for i in range(self.fileHistory.GetCount()): item = self.fileHistory.GetHistoryFile(i) - self.cP.setquoted("MRU", str(i+1), item) + self.cP.setquoted("MRU", str(i + 1), item) # Window size if not self.cP.has_section("SIZE"): self.cP.add_section("SIZE") - w,h = self.GetSize() + w, h = self.GetSize() self.cP.set("SIZE", "width", str(w)) self.cP.set("SIZE", "height", str(h)) @@ -997,7 +1119,7 @@ def writeConfiguration(self): filename = os.path.expanduser(pdfguiglobals.configfilename) oflags = os.O_CREAT | os.O_WRONLY try: - with os.fdopen(os.open(filename, oflags, 0o600), 'w') as outfile: + with os.fdopen(os.open(filename, oflags, 0o600), "w") as outfile: self.cP.write(outfile) except IOError: emsg = "Cannot write configuration file %r" % filename @@ -1017,8 +1139,12 @@ def checkForSave(self): if pdfguiglobals.dbopts.noconfirm: return code if pdfguiglobals.isAltered: - d = wx.MessageDialog( self, "Would you like to save this session?", - "Save?", wx.YES_NO|wx.CANCEL) + d = wx.MessageDialog( + self, + "Would you like to save this session?", + "Save?", + wx.YES_NO | wx.CANCEL, + ) code = d.ShowModal() if code == wx.ID_YES: code = self.onSave(None) @@ -1054,7 +1180,8 @@ def makeTreeSelection(self, node): If node is None, this does nothing. """ - if node is None: return + if node is None: + return self.treeCtrlMain.SelectItem(node) @@ -1088,7 +1215,7 @@ def treeSelectionUpdate(self, node): if len(selections) == 0: self.switchRightPanel("blank") self.plotPanel.Enable(False) - #return + # return elif len(selections) == 1: self.rightPanel.Enable() selectiontype = self.treeCtrlMain.GetNodeType(selections[0]) @@ -1122,7 +1249,7 @@ def onTreeSelChanged(self, event): self.treeSelectionUpdate(node) return - def onTreeSelChanging(self, event): # wxGlade: MainPanel. + def onTreeSelChanging(self, event): # wxGlade: MainPanel. """Set the click behavior for each mode. Note that this doesn't work on Windows. Be sure to build in redundancy @@ -1150,7 +1277,8 @@ def onTreeSelChanging(self, event): # wxGlade: MainPanel. """ # THIS DOESNT WORK ON WINDOWS! node = event.GetItem() - if not node: return + if not node: + return if self.mode in ["addingdata", "addingphase", "config"]: event.Veto() elif self.mode in ["rseries", "tseries", "dseries"]: @@ -1160,7 +1288,7 @@ def onTreeSelChanging(self, event): # wxGlade: MainPanel. return - def onBeginLabelEdit(self, event): # wxGlade: MainPanel. + def onBeginLabelEdit(self, event): # wxGlade: MainPanel. """Veto editing of some items and in some modes. The following editing attempts are Veto()'d @@ -1173,7 +1301,7 @@ def onBeginLabelEdit(self, event): # wxGlade: MainPanel. event.Veto() return - def onEndLabelEdit(self, event): # wxGlade: MainPanel. + def onEndLabelEdit(self, event): # wxGlade: MainPanel. """Allow only certain types of renaming. The following rename attempts are Veto()'d @@ -1189,8 +1317,10 @@ def onEndLabelEdit(self, event): # wxGlade: MainPanel. # No sibling's sharing the same name. (Sorry, George Foreman.) node = event.GetItem() - siblings = [self.treeCtrlMain.GetItemText(id) for - id in self.treeCtrlMain.GetSiblings(node)] + siblings = [ + self.treeCtrlMain.GetItemText(id) + for id in self.treeCtrlMain.GetSiblings(node) + ] if label in siblings: event.Veto() return @@ -1201,7 +1331,7 @@ def onEndLabelEdit(self, event): # wxGlade: MainPanel. self.needsSave() return - def onRightClick(self, event): # wxGlade: MainPanel. + def onRightClick(self, event): # wxGlade: MainPanel. """Bring up the right-click menu. This menu can give a different menu depending upon which mode the @@ -1258,14 +1388,16 @@ def onRightClick(self, event): # wxGlade: MainPanel. itemtype = None x = event.GetX() y = event.GetY() - node, flags = self.treeCtrlMain.HitTest((x,y)) - + node, flags = self.treeCtrlMain.HitTest((x, y)) if flags in [ - wx.TREE_HITTEST_ABOVE,wx.TREE_HITTEST_BELOW,wx.TREE_HITTEST_NOWHERE]: + wx.TREE_HITTEST_ABOVE, + wx.TREE_HITTEST_BELOW, + wx.TREE_HITTEST_NOWHERE, + ]: # The hit is not on an item. self.treeCtrlMain.UnselectAll() - self.switchRightPanel('blank') + self.switchRightPanel("blank") selections = [] # Select the item with a right click, but don't add it to an # existing selection. @@ -1293,7 +1425,7 @@ def onRightClick(self, event): # wxGlade: MainPanel. (x0, y0) = self.treeCtrlMain.GetPosition() if pane.IsFloating(): (x0, y0) = self.ScreenToClient(pane.floating_pos) - self.PopupMenu(menu, (x0+x,y0+y)) + self.PopupMenu(menu, (x0 + x, y0 + y)) menu.Destroy() return @@ -1309,9 +1441,13 @@ def onDoubleClick2(self, event): """Select-all type on item double click.""" x = event.GetX() y = event.GetY() - node, flags = self.treeCtrlMain.HitTest((x,y)) + node, flags = self.treeCtrlMain.HitTest((x, y)) - if flags not in [ wx.TREE_HITTEST_ABOVE,wx.TREE_HITTEST_BELOW,wx.TREE_HITTEST_NOWHERE]: + if flags not in [ + wx.TREE_HITTEST_ABOVE, + wx.TREE_HITTEST_BELOW, + wx.TREE_HITTEST_NOWHERE, + ]: if self.mode == "fitting": wx.CallAfter(self.treeCtrlMain.SelectAllType, node) wx.CallAfter(self.treeSelectionUpdate, node) @@ -1352,7 +1488,7 @@ def onKey(self, event): # XXX - removed - Without undo functionality, this is too dangerous. # Delete # "fitting" mode -- Delete selected noded - #elif key == 127: + # elif key == 127: # if self.mode == "fitting": # self.onDelete(None) @@ -1370,20 +1506,20 @@ def onKey(self, event): def updateToolbar(self): """Update the toolbar based upon the status of the program.""" - self.toolBar.EnableTool(self.saveId, (pdfguiglobals.isAltered and - self.runningDict == {})) + self.toolBar.EnableTool( + self.saveId, (pdfguiglobals.isAltered and self.runningDict == {}) + ) itemtype = None selections = self.treeCtrlMain.GetSelections() if selections: itemtype = self.treeCtrlMain.GetNodeType(selections[0]) - # This is redundant, but easy to maintain - if self.mode == 'fitting': + if self.mode == "fitting": # Quickplot - if len(selections) ==1 and itemtype and itemtype != "fit": + if len(selections) == 1 and itemtype and itemtype != "fit": self.toolBar.EnableTool(self.quickPlotId, True) else: self.toolBar.EnableTool(self.quickPlotId, False) @@ -1515,7 +1651,7 @@ def disableSharedMenuItems(self, menu): menu.Enable(self.newDataId, False) menu.Enable(self.newPhaseId, False) menu.Enable(self.newCalcId, False) - if clipbranchtype != 'fit': + if clipbranchtype != "fit": menu.Enable(self.pasteId, False) menu.Enable(self.pasteLinkId, False) @@ -1625,7 +1761,6 @@ def disableMainMenuItems(self): menu.Enable(self.exportFitStruId, False) menu.Enable(self.plotFStructId, False) - # DATASET if itemtype != "dataset": menu.Enable(self.exportFitPDFId, False) @@ -1657,7 +1792,6 @@ def disableMainMenuItems(self): else: menu.Enable(self.stopFitId, False) - # Show/Hide fitTree if self.auiManager.GetPane("treeCtrlMain").IsShown(): self.showFitItem.SetItemLabel("Hide Fit Tree") @@ -1684,7 +1818,6 @@ def disableMainMenuItems(self): return - # Shared menu items ## The bulk of the code for these methods is in the FitTree class. def onNewFit(self, event): @@ -1738,7 +1871,8 @@ def onPasteLink(self, event): fitname = cdata.name fits = self.treeCtrlMain.GetChildren(self.treeCtrlMain.root) fitnames = set(map(self.treeCtrlMain.GetItemText, fits)) - if fitname not in fitnames: return + if fitname not in fitnames: + return ep = None if selections: @@ -1797,8 +1931,9 @@ def onInsCalc(self, event): if len(selections) == 1: node = selections[0] fitroot = self.treeCtrlMain.GetFitRoot(node) - newcalc = self.treeCtrlMain.AddCalc(fitroot, "Calculation 1", - insertafter=node) + newcalc = self.treeCtrlMain.AddCalc( + fitroot, "Calculation 1", insertafter=node + ) # Select the calculation item so that the name can be edited self.treeCtrlMain.UnselectAll() self.treeCtrlMain.EditLabel(newcalc) @@ -1854,10 +1989,18 @@ def onRun(self, event): selections = self.treeCtrlMain.GetSelections() # Get the calculation nodes and fit parent nodes from the selections. - nodes = [self.treeCtrlMain.GetFitRoot(sel) for sel in selections if - self.treeCtrlMain.GetNodeType(sel) != "calculation"] - nodes.extend( [sel for sel in selections if - self.treeCtrlMain.GetNodeType(sel) == "calculation"]) + nodes = [ + self.treeCtrlMain.GetFitRoot(sel) + for sel in selections + if self.treeCtrlMain.GetNodeType(sel) != "calculation" + ] + nodes.extend( + [ + sel + for sel in selections + if self.treeCtrlMain.GetNodeType(sel) == "calculation" + ] + ) # Add calculation nodes that are children of fit nodes, and order them # as if walking down the fit tree @@ -1865,7 +2008,7 @@ def onRun(self, event): for node in nodes: if node not in allnodes: allnodes.append(node) - if self.treeCtrlMain.GetNodeType(node) == 'fit': + if self.treeCtrlMain.GetNodeType(node) == "fit": allnodes.extend(self.treeCtrlMain.GetChildren(node)) # Disable the current panel @@ -1876,7 +2019,7 @@ def onRun(self, event): # updateFittingStatus for the color scheme. Create a dictionary of fits # for ease of use. for sel in allnodes: - if self.treeCtrlMain.GetNodeType(sel) == 'fit': + if self.treeCtrlMain.GetNodeType(sel) == "fit": self.treeCtrlMain.SetItemBackgroundColour(sel, wx.LIGHT_GREY) name = self.treeCtrlMain.GetItemText(sel) self.runningDict[name] = sel @@ -1908,6 +2051,7 @@ def onPreferences(self, event): def onDefaultLayout(self, event): """Place the fit tree and plot panel in default locations.""" from diffpy.pdfgui.gui.windowperspective import default + self.auiManager.LoadPerspective(default) self.auiManager.Update() return @@ -1979,9 +2123,9 @@ def _plotStruct(self, stype): return def onPrintBL(self, event): - """Print the bond lengths of a selected structure to the output panel. - """ + """Print the bond lengths of a selected structure to the output panel.""" from diffpy.pdfgui.gui.bondlengthdialog import BondLengthDialog + selections = self.treeCtrlMain.GetSelections() if selections: node = selections[0] @@ -1990,7 +2134,8 @@ def onPrintBL(self, event): # panel = self.dynamicPanels['phase'] cdata = self.treeCtrlMain.GetControlData(node) S = cdata.refined - if not S: S = cdata.initial + if not S: + S = cdata.initial dlg = BondLengthDialog(self) dlg.setStructure(S) @@ -2020,11 +2165,10 @@ def onPrintBL(self, event): dlg.Destroy() return - def onPrintBA(self, event): - """Print the bond angles of a selected structure to the output panel. - """ + """Print the bond angles of a selected structure to the output panel.""" from diffpy.pdfgui.gui.bondangledialog import BondAngleDialog + selections = self.treeCtrlMain.GetSelections() if selections: node = selections[0] @@ -2033,7 +2177,8 @@ def onPrintBA(self, event): # panel = self.dynamicPanels['phase'] cdata = self.treeCtrlMain.GetControlData(node) S = cdata.refined - if not S: S = cdata.initial + if not S: + S = cdata.initial dlg = BondAngleDialog(self) dlg.setStructure(S) @@ -2049,22 +2194,23 @@ def onPrintBA(self, event): def onQuickPlot(self, event): """Quickly plot information for the selected node.""" selections = self.treeCtrlMain.GetSelections() - if len(selections) != 1: return + if len(selections) != 1: + return node = selections[0] refs = [self.treeCtrlMain.GetControlData(node)] nodetype = self.treeCtrlMain.GetNodeType(selections[0]) if nodetype == "dataset": - xval = 'r' + xval = "r" # For quick plotting, keep this order. Gdiff must be the last. - yvals = ['Gtrunc', 'Gcalc', 'Gdiff'] + yvals = ["Gtrunc", "Gcalc", "Gdiff"] soffset = self.plotPanel.offsetTextCtrl.GetValue() offset = 0 if soffset: offset = float(self.plotPanel.offsetTextCtrl.GetValue()) self.control.plot(xval, yvals, refs, shift=offset) elif nodetype == "calculation": - xval = 'r' - yvals = ['Gcalc'] + xval = "r" + yvals = ["Gcalc"] self.control.plot(xval, yvals, refs, shift=0) elif nodetype == "phase": cdata = self.treeCtrlMain.GetControlData(node) @@ -2076,22 +2222,22 @@ def onQuickPlot(self, event): def onAbout(self, event): dlg = DialogAbout(self) -# dlg.CenterOnScreen() + # dlg.CenterOnScreen() dlg.ShowModal() dlg.Destroy() return def onRequest(self, event): dlg = ErrorReportDialog(self) - #dlg.errorReport = True + # dlg.errorReport = True dlg.ShowModal() dlg.Destroy() return def onCommunity(self, event): - """Open the brower and go to the diffpy-users Google Group. - """ + """Open the brower and go to the diffpy-users Google Group.""" import webbrowser + try: webbrowser.open(USERSMAILINGLIST) except Exception as e: @@ -2099,7 +2245,6 @@ def onCommunity(self, event): raise ControlError(errorinfo) return - def onNew(self, event): """Create a new project.""" retval = self.checkForSave() @@ -2108,7 +2253,7 @@ def onNew(self, event): self.control.close() self.treeCtrlMain.DeleteAllItems() self.treeCtrlMain.InitializeTree() - self.switchRightPanel('welcome') + self.switchRightPanel("welcome") self.plotPanel.refresh() self.needsSave(False) self.fullpath = "" @@ -2133,8 +2278,8 @@ def onOpen(self, event): self.control.close() treelist = self.control.load(fullpath) self.treeCtrlMain.ExtendProjectTree(treelist) - self.setMode('fitting') - self.switchRightPanel('welcome') + self.setMode("fitting") + self.switchRightPanel("welcome") self.fullpath = fullpath self.workpath = os.path.dirname(fullpath) @@ -2173,13 +2318,19 @@ def onSaveAs(self, event): dir, filename = os.path.split(self.fullpath) if not dir: dir = self.workpath - d = wx.FileDialog(None, "Save as...", dir, filename or "project.ddp3", - matchstring, wx.FD_SAVE|wx.FD_OVERWRITE_PROMPT) + d = wx.FileDialog( + None, + "Save as...", + dir, + filename or "project.ddp3", + matchstring, + wx.FD_SAVE | wx.FD_OVERWRITE_PROMPT, + ) code = d.ShowModal() if code == wx.ID_OK: self.fullpath = d.GetPath() - if len(self.fullpath) < 5 or self.fullpath[-5:] != '.ddp3': - self.fullpath += '.ddp3' + if len(self.fullpath) < 5 or self.fullpath[-5:] != ".ddp3": + self.fullpath += ".ddp3" self.workpath = os.path.dirname(self.fullpath) self.fileHistory.AddFileToHistory(self.fullpath) # Save the file @@ -2214,8 +2365,8 @@ def onMRUFile(self, event): try: treelist = self.control.load(filename) self.treeCtrlMain.ExtendProjectTree(treelist) - self.setMode('fitting') - self.switchRightPanel('welcome') + self.setMode("fitting") + self.switchRightPanel("welcome") self.needsSave(False) self.outputPanel.clearText() self.journalPanel.refresh() @@ -2233,16 +2384,24 @@ def onMRUFile(self, event): def onExportRes(self, event): """Export the results file for the selected calculation.""" selections = self.treeCtrlMain.GetSelections() - if not selections: return + if not selections: + return node = selections[0] nodetype = self.treeCtrlMain.GetNodeType(node) - if nodetype != 'fit': return + if nodetype != "fit": + return cdata = self.treeCtrlMain.GetControlData(node) name = self.treeCtrlMain.GetItemText(node) - basename = '.'.join(name.split('.')[:-1]) or name + basename = ".".join(name.split(".")[:-1]) or name matchstring = "PDFgui results files (*.res)|*.res|All Files|*" - d = wx.FileDialog(None, "Save as...", self.workpath, basename, - matchstring, wx.FD_SAVE|wx.FD_OVERWRITE_PROMPT) + d = wx.FileDialog( + None, + "Save as...", + self.workpath, + basename, + matchstring, + wx.FD_SAVE | wx.FD_OVERWRITE_PROMPT, + ) if d.ShowModal() == wx.ID_OK: path = d.GetPath() self.workpath, savename = os.path.split(path) @@ -2250,7 +2409,7 @@ def onExportRes(self, event): if len(savename) < 3 or savename[-3:] != "res": savename += ".res" path = os.path.join(self.workpath, savename) - outfile = open(path, 'w') + outfile = open(path, "w") outfile.write(cdata.res) outfile.close() d.Destroy() @@ -2276,31 +2435,38 @@ def onDSeries(self, event): def onExportNewStruct(self, event): """Export a structure that was created from scratch.""" - extlist = ['stru', 'cif', 'pdb', 'xyz', 'xyz', ''] - fmtlist = ['pdffit', 'cif', 'pdb', 'xyz', 'rawxyz', 'xcfg'] + extlist = ["stru", "cif", "pdb", "xyz", "xyz", ""] + fmtlist = ["pdffit", "cif", "pdb", "xyz", "rawxyz", "xcfg"] selections = self.treeCtrlMain.GetSelections() - if not selections: return + if not selections: + return node = selections[0] nodetype = self.treeCtrlMain.GetNodeType(node) - if nodetype != 'phase': return + if nodetype != "phase": + return cdata = self.treeCtrlMain.GetControlData(node) # branchname = self.treeCtrlMain.GetBranchName(node) name = self.treeCtrlMain.GetItemText(node) - basename = '.'.join(name.split('.')[:-1]) or name + basename = ".".join(name.split(".")[:-1]) or name matchstring = "PDFfit structure file (*.stru)|*.stru|Crystallographic Information File (*.cif)|*.cif|Protein Data Bank file (*.pdb)|*.pdb|Labeled coordinate file (*.xyz)|*.xyz|Raw corrdinate file (*.xyz)|*.xyz|AtomEye configuration file|*" - d = wx.FileDialog(None, "Save as...", self.workpath, basename, - matchstring, wx.FD_SAVE|wx.FD_OVERWRITE_PROMPT) + d = wx.FileDialog( + None, + "Save as...", + self.workpath, + basename, + matchstring, + wx.FD_SAVE | wx.FD_OVERWRITE_PROMPT, + ) if d.ShowModal() == wx.ID_OK: i = d.GetFilterIndex() path = d.GetPath() self.workpath, savename = os.path.split(path) # Add the right extention if the file needs it. - if len(savename) < 3 or \ - (extlist[i] and savename[-3:] != extlist[i][-3:]): + if len(savename) < 3 or (extlist[i] and savename[-3:] != extlist[i][-3:]): savename += ".%s" % extlist[i] path = os.path.join(self.workpath, savename) text = cdata.initial.writeStr(fmtlist[i]) - outfile = open(path, 'w') + outfile = open(path, "w") outfile.write(text) outfile.close() d.Destroy() @@ -2308,31 +2474,38 @@ def onExportNewStruct(self, event): def onExportStruct(self, event): """Export a fit structure.""" - extlist = ['stru', 'cif', 'pdb', 'xyz', 'xyz', ''] - fmtlist = ['pdffit', 'cif', 'pdb', 'xyz', 'rawxyz', 'xcfg'] + extlist = ["stru", "cif", "pdb", "xyz", "xyz", ""] + fmtlist = ["pdffit", "cif", "pdb", "xyz", "rawxyz", "xcfg"] selections = self.treeCtrlMain.GetSelections() - if not selections: return + if not selections: + return node = selections[0] nodetype = self.treeCtrlMain.GetNodeType(node) - if nodetype != 'phase': return + if nodetype != "phase": + return cdata = self.treeCtrlMain.GetControlData(node) # branchname = self.treeCtrlMain.GetBranchName(node) name = self.treeCtrlMain.GetItemText(node) - basename = '.'.join(name.split('.')[:-1]) or name + basename = ".".join(name.split(".")[:-1]) or name matchstring = "PDFfit structure file (*.stru)|*.stru|Crystallographic Information File (*.cif)|*.cif|Protein Data Bank file (*.pdb)|*.pdb|Labeled coordinate file (*.xyz)|*.xyz|Raw corrdinate file (*.xyz)|*.xyz|AtomEye configuration file|*" - d = wx.FileDialog(None, "Save as...", self.workpath, basename, - matchstring, wx.FD_SAVE|wx.FD_OVERWRITE_PROMPT) + d = wx.FileDialog( + None, + "Save as...", + self.workpath, + basename, + matchstring, + wx.FD_SAVE | wx.FD_OVERWRITE_PROMPT, + ) if d.ShowModal() == wx.ID_OK: i = d.GetFilterIndex() path = d.GetPath() self.workpath, savename = os.path.split(path) # Add the right extention if the file needs it. - if len(savename) < 3 or \ - (extlist[i] and savename[-3:] != extlist[i][-3:]): + if len(savename) < 3 or (extlist[i] and savename[-3:] != extlist[i][-3:]): savename += ".%s" % extlist[i] path = os.path.join(self.workpath, savename) text = cdata.refined.writeStr(fmtlist[i]) - outfile = open(path, 'w') + outfile = open(path, "w") outfile.write(text) outfile.close() d.Destroy() @@ -2341,17 +2514,25 @@ def onExportStruct(self, event): def onExportPDF(self, event): """Export a fit PDF.""" selections = self.treeCtrlMain.GetSelections() - if not selections: return + if not selections: + return node = selections[0] nodetype = self.treeCtrlMain.GetNodeType(node) - if nodetype != 'dataset': return + if nodetype != "dataset": + return cdata = self.treeCtrlMain.GetControlData(node) # branchname = self.treeCtrlMain.GetBranchName(node) name = self.treeCtrlMain.GetItemText(node) - basename = '.'.join(name.split('.')[:-1]) or name + basename = ".".join(name.split(".")[:-1]) or name matchstring = "PDF fit data file (*.fgr)|*.fgr|All Files|*" - d = wx.FileDialog(None, "Save as...", self.workpath, basename, - matchstring, wx.FD_SAVE|wx.FD_OVERWRITE_PROMPT) + d = wx.FileDialog( + None, + "Save as...", + self.workpath, + basename, + matchstring, + wx.FD_SAVE | wx.FD_OVERWRITE_PROMPT, + ) if d.ShowModal() == wx.ID_OK: path = d.GetPath() self.workpath, savename = os.path.split(path) @@ -2366,16 +2547,24 @@ def onExportPDF(self, event): def onSaveCalc(self, event): """Export a calculated PDF.""" selections = self.treeCtrlMain.GetSelections() - if not selections: return + if not selections: + return node = selections[0] nodetype = self.treeCtrlMain.GetNodeType(node) - if nodetype != 'calculation': return + if nodetype != "calculation": + return cdata = self.treeCtrlMain.GetControlData(node) name = self.treeCtrlMain.GetItemText(node) - basename = '.'.join(name.split('.')[:-1]) or name + basename = ".".join(name.split(".")[:-1]) or name matchstring = "PDF calculated data file (*.cgr)|*.cgr|All Files|*" - d = wx.FileDialog(None, "Save as...", self.workpath, basename, - matchstring, wx.FD_SAVE|wx.FD_OVERWRITE_PROMPT) + d = wx.FileDialog( + None, + "Save as...", + self.workpath, + basename, + matchstring, + wx.FD_SAVE | wx.FD_OVERWRITE_PROMPT, + ) if d.ShowModal() == wx.ID_OK: path = d.GetPath() self.workpath, savename = os.path.split(path) @@ -2391,18 +2580,19 @@ def onDocumentation(self, event): """Show information about the documentation.""" import webbrowser from six.moves.urllib.request import pathname2url - url = 'file://' + pathname2url(docMainFile) + + url = "file://" + pathname2url(docMainFile) webbrowser.open(url) return # MISC INTERACTION ITEMS - def showMessage(self, info, title = "PDF Control Error"): + def showMessage(self, info, title="PDF Control Error"): """showMessage(self, info) --> tell user about an exception and so on title -- window title info -- message """ - dlg = wx.MessageDialog(self, info, title, wx.OK|wx.ICON_ERROR) + dlg = wx.MessageDialog(self, info, title, wx.OK | wx.ICON_ERROR) dlg.ShowModal() dlg.Destroy() return @@ -2467,6 +2657,7 @@ def updateFittingStatus(self, job): PAUSED """ from diffpy.pdfgui.control.fitting import Fitting + if isinstance(job, Fitting): name = job.name fitStatus = job.fitStatus @@ -2477,8 +2668,7 @@ def updateFittingStatus(self, job): return if jobStatus == Fitting.RUNNING: if fitStatus == Fitting.INITIALIZED: - self.treeCtrlMain.SetItemBackgroundColour( - node, wx.LIGHT_GREY) + self.treeCtrlMain.SetItemBackgroundColour(node, wx.LIGHT_GREY) elif fitStatus in (Fitting.CONNECTED, Fitting.CONFIGURED): self.treeCtrlMain.SetItemBackgroundColour(node, wx.GREEN) elif jobStatus == Fitting.VOID: @@ -2502,4 +2692,5 @@ def updateOutput(self): self.outputPanel.updateText(self.control.getEngineOutput()) return + # end of class MainPanel diff --git a/src/diffpy/pdfgui/gui/outputpanel.py b/src/diffpy/pdfgui/gui/outputpanel.py index 7e4e8f05..7a1d68ca 100644 --- a/src/diffpy/pdfgui/gui/outputpanel.py +++ b/src/diffpy/pdfgui/gui/outputpanel.py @@ -19,12 +19,15 @@ import wx from diffpy.pdfgui.gui.pdfpanel import PDFPanel -class OutputPanel(wx.Panel,PDFPanel): + +class OutputPanel(wx.Panel, PDFPanel): def __init__(self, *args, **kwds): # begin wxGlade: OutputPanel.__init__ kwds["style"] = kwds.get("style", 0) | wx.TAB_TRAVERSAL wx.Panel.__init__(self, *args, **kwds) - self.outputTextCtrl = wx.TextCtrl(self, wx.ID_ANY, "", style=wx.HSCROLL | wx.TE_MULTILINE | wx.TE_READONLY) + self.outputTextCtrl = wx.TextCtrl( + self, wx.ID_ANY, "", style=wx.HSCROLL | wx.TE_MULTILINE | wx.TE_READONLY + ) self.__set_properties() self.__do_layout() @@ -50,8 +53,12 @@ def __customProperties(self): """Set the custom properties.""" # Set the font to monospace ftxt = self.outputTextCtrl.GetFont() - font = wx.Font(ftxt.GetPointSize(), wx.FONTFAMILY_TELETYPE, - ftxt.GetStyle(), ftxt.GetWeight()) + font = wx.Font( + ftxt.GetPointSize(), + wx.FONTFAMILY_TELETYPE, + ftxt.GetStyle(), + ftxt.GetWeight(), + ) self.outputTextCtrl.SetFont(font) return @@ -68,4 +75,5 @@ def updateText(self, text): def refresh(self): pass + # end of class OutputPanel diff --git a/src/diffpy/pdfgui/gui/paneltest.py b/src/diffpy/pdfgui/gui/paneltest.py index b49313be..5adda3b9 100644 --- a/src/diffpy/pdfgui/gui/paneltest.py +++ b/src/diffpy/pdfgui/gui/paneltest.py @@ -17,23 +17,25 @@ # generated by wxGlade 0.4 on Tue Feb 21 12:00:30 2006 import wx -#from diffpy.pdfgui.gui.mainframe import MainPanel -#from diffpy.pdfgui.gui.journalpanel import JournalPanel -#from diffpy.pdfgui.gui.datasetconfigurepanel import DataSetConfigurePanel -#from diffpy.pdfgui.gui.fitnotebookpanel import FitNotebookPanel -#from diffpy.pdfgui.gui.rseriespanel import RSeriesPanel + +# from diffpy.pdfgui.gui.mainframe import MainPanel +# from diffpy.pdfgui.gui.journalpanel import JournalPanel +# from diffpy.pdfgui.gui.datasetconfigurepanel import DataSetConfigurePanel +# from diffpy.pdfgui.gui.fitnotebookpanel import FitNotebookPanel +# from diffpy.pdfgui.gui.rseriespanel import RSeriesPanel from diffpy.pdfgui.gui.temperatureseriespanel import TemperatureSeriesPanel + class MyFrame(wx.Frame): def __init__(self, *args, **kwds): # begin wxGlade: MyFrame.__init__ kwds["style"] = wx.DEFAULT_FRAME_STYLE wx.Frame.__init__(self, *args, **kwds) - #self.window_1 = MainPanel(self, -1) - #self.window_1 = JournalPanel(self, -1) - #self.window_1 = DataSetConfigurePanel(self, -1) - #self.window_1 = FitNotebookPanel(self, -1) - #self.window_1 = RSeriesPanel(self, -1) + # self.window_1 = MainPanel(self, -1) + # self.window_1 = JournalPanel(self, -1) + # self.window_1 = DataSetConfigurePanel(self, -1) + # self.window_1 = FitNotebookPanel(self, -1) + # self.window_1 = RSeriesPanel(self, -1) self.window_1 = TemperatureSeriesPanel(self, -1) self.__set_properties() @@ -57,6 +59,7 @@ def __do_layout(self): # end wxGlade self.SetSize((700, 120)) + # end of class MyFrame @@ -67,6 +70,7 @@ def OnInit(self): frame_1.Show() return True + # end of class MyApp if __name__ == "__main__": diff --git a/src/diffpy/pdfgui/gui/parameterspanel.py b/src/diffpy/pdfgui/gui/parameterspanel.py index b5305a21..804e714f 100644 --- a/src/diffpy/pdfgui/gui/parameterspanel.py +++ b/src/diffpy/pdfgui/gui/parameterspanel.py @@ -24,18 +24,18 @@ import wx.grid from diffpy.pdfgui.gui.pdfpanel import PDFPanel from diffpy.pdfgui.gui.wxextensions import wx12 -from diffpy.pdfgui.gui.wxextensions.autowidthlabelsgrid import \ - AutoWidthLabelsGrid +from diffpy.pdfgui.gui.wxextensions.autowidthlabelsgrid import AutoWidthLabelsGrid from diffpy.utils.wx import gridutils class ParametersPanel(wx.Panel, PDFPanel): - '''GUI Panel, parameters viewer/editor + """GUI Panel, parameters viewer/editor Data members: parameters -- parameters dictionary _focusedText -- value of a cell before it changes - ''' + """ + def __init__(self, *args, **kwds): PDFPanel.__init__(self) # begin wxGlade: ParametersPanel.__init__ @@ -47,17 +47,32 @@ def __init__(self, *args, **kwds): self.__set_properties() self.__do_layout() - self.Bind(wx.grid.EVT_GRID_CMD_CELL_CHANGED, self.onCellChange, self.grid_parameters) - self.Bind(wx.grid.EVT_GRID_CMD_CELL_LEFT_CLICK, self.onCellLeftClick, self.grid_parameters) - self.Bind(wx.grid.EVT_GRID_CMD_CELL_RIGHT_CLICK, self.onCellRightClick, self.grid_parameters) - self.Bind(wx.grid.EVT_GRID_CMD_EDITOR_SHOWN, self.onEditorShown, self.grid_parameters) - self.Bind(wx.grid.EVT_GRID_CMD_RANGE_SELECT, self.onGridRangeSelect, self.grid_parameters) + self.Bind( + wx.grid.EVT_GRID_CMD_CELL_CHANGED, self.onCellChange, self.grid_parameters + ) + self.Bind( + wx.grid.EVT_GRID_CMD_CELL_LEFT_CLICK, + self.onCellLeftClick, + self.grid_parameters, + ) + self.Bind( + wx.grid.EVT_GRID_CMD_CELL_RIGHT_CLICK, + self.onCellRightClick, + self.grid_parameters, + ) + self.Bind( + wx.grid.EVT_GRID_CMD_EDITOR_SHOWN, self.onEditorShown, self.grid_parameters + ) + self.Bind( + wx.grid.EVT_GRID_CMD_RANGE_SELECT, + self.onGridRangeSelect, + self.grid_parameters, + ) self.Bind(wx.EVT_BUTTON, self.onApplyParameters, self.button_applyparameters) # end wxGlade self.__customProperties() return - def __set_properties(self): # begin wxGlade: ParametersPanel.__set_properties self.grid_parameters.CreateGrid(0, 3) @@ -73,7 +88,6 @@ def __set_properties(self): attr.SetRenderer(wx.grid.GridCellBoolRenderer()) self.grid_parameters.SetColAttr(1, attr) - def __do_layout(self): # begin wxGlade: ParametersPanel.__do_layout sizer_1 = wx.BoxSizer(wx.VERTICAL) @@ -99,20 +113,20 @@ def __customProperties(self): return def refresh(self): - ''' Refreshes wigets on the panel''' -# # Update the parameters dictionary -# self.fitting.updateParameters() + """Refreshes wigets on the panel""" + # # Update the parameters dictionary + # self.fitting.updateParameters() nRows = len(self.parameters) ### update the grid - #remove all rows and create new ones + # remove all rows and create new ones self.grid_parameters.BeginBatch() gridrows = self.grid_parameters.GetNumberRows() if gridrows != 0: - self.grid_parameters.DeleteRows( numRows = gridrows ) - self.grid_parameters.InsertRows( numRows = nRows ) - #self.grid_parameters.SetColFormatBool(1) + self.grid_parameters.DeleteRows(numRows=gridrows) + self.grid_parameters.InsertRows(numRows=nRows) + # self.grid_parameters.SetColFormatBool(1) i = 0 keys = sorted(self.parameters.keys()) @@ -120,31 +134,40 @@ def refresh(self): # parameter index self.grid_parameters.SetRowLabelValue(i, str(self.parameters[key].idx)) # initial value - self.grid_parameters.SetCellValue(i,0, str(self.parameters[key].initialStr()) ) + self.grid_parameters.SetCellValue( + i, 0, str(self.parameters[key].initialStr()) + ) # flag "fixed" - #NOTE: for bool type of cells use '0' or '1' as False and True - self.grid_parameters.SetCellValue(i,1, str(int(self.parameters[key].fixed)) ) + # NOTE: for bool type of cells use '0' or '1' as False and True + self.grid_parameters.SetCellValue( + i, 1, str(int(self.parameters[key].fixed)) + ) # refined value - self.grid_parameters.SetReadOnly(i,2) + self.grid_parameters.SetReadOnly(i, 2) if self.parameters[key].refined is None: - self.grid_parameters.SetCellValue(i,2, "" ) + self.grid_parameters.SetCellValue(i, 2, "") else: - self.grid_parameters.SetCellValue(i,2, str(self.parameters[key].refined) ) + self.grid_parameters.SetCellValue( + i, 2, str(self.parameters[key].refined) + ) i += 1 self.grid_parameters.AutosizeLabels() self.grid_parameters.AutoSizeColumns() self.grid_parameters.EndBatch() - - def onCellLeftClick(self, event): # wxGlade: ParametersPanel. + def onCellLeftClick(self, event): # wxGlade: ParametersPanel. """Toggle a fix/free cell when clicked.""" r = event.GetRow() c = event.GetCol() # Only proceed if there is no selection and # this click has no keyboard modifiers. - ignorethis = (c != 1 or self.grid_parameters.IsSelection() or - event.ShiftDown() or event.ControlDown()) + ignorethis = ( + c != 1 + or self.grid_parameters.IsSelection() + or event.ShiftDown() + or event.ControlDown() + ) if ignorethis: # do standard click event handling event.Skip() @@ -155,8 +178,7 @@ def onCellLeftClick(self, event): # wxGlade: ParametersPanel. self.applyCellChange(r, c, not state) return - - def onGridRangeSelect(self, event): # wxGlade: ParametersPanel. + def onGridRangeSelect(self, event): # wxGlade: ParametersPanel. """Handle range selections. This is needed to properly handle simple left-clicking of fix/free @@ -165,7 +187,7 @@ def onGridRangeSelect(self, event): # wxGlade: ParametersPanel. event.Skip() return - def onCellRightClick(self, event): # wxGlade: ParametersPanel. + def onCellRightClick(self, event): # wxGlade: ParametersPanel. # Popup the menu. If an item is selected then its handler # will be called before PopupMenu returns. r = event.GetRow() @@ -173,23 +195,24 @@ def onCellRightClick(self, event): # wxGlade: ParametersPanel. # If the right-clicked node is not part of a group, then make sure that # it is the only selected cell. append = False - if self.grid_parameters.IsInSelection(r,c): + if self.grid_parameters.IsInSelection(r, c): append = True - self.grid_parameters.SelectBlock(r,c,r,c,append) - self.popupMenu(self.grid_parameters, event.GetPosition().x, - event.GetPosition().y) + self.grid_parameters.SelectBlock(r, c, r, c, append) + self.popupMenu( + self.grid_parameters, event.GetPosition().x, event.GetPosition().y + ) event.Skip() return - def onEditorShown(self, event): # wxGlade: ParametersPanel. + def onEditorShown(self, event): # wxGlade: ParametersPanel. i = event.GetRow() j = event.GetCol() - self._focusedText = self.grid_parameters.GetCellValue(i,j) + self._focusedText = self.grid_parameters.GetCellValue(i, j) self._selectedCells = gridutils.getSelectedCells(self.grid_parameters) event.Skip() return - def onCellChange(self, event): # wxGlade: ParametersPanel. + def onCellChange(self, event): # wxGlade: ParametersPanel. # NOTE: be careful with refresh() => recursion! operations on grid will # call onCellChange # Note that this method does not get called when a fix/free cell is @@ -197,10 +220,11 @@ def onCellChange(self, event): # wxGlade: ParametersPanel. i = event.GetRow() j = event.GetCol() - if self._focusedText is None: return + if self._focusedText is None: + return self._focusedText = None - value = self.grid_parameters.GetCellValue(i,j) + value = self.grid_parameters.GetCellValue(i, j) # Verify the value. This is done here since if it is allowed to be done # in fillCells, then an error dialog will be thrown for each point # in the loop. @@ -222,7 +246,7 @@ def onCellChange(self, event): # wxGlade: ParametersPanel. self.fillCells(self._selectedCells, value) self.grid_parameters.AutoSizeColumns(0) finally: - #self.refresh() + # self.refresh() event.Skip() return @@ -244,7 +268,7 @@ def applyCellChange(self, row, col, value): temp = self.parameters[key].initialValue() if temp != value: self.parameters[key].setInitial(value) - self.grid_parameters.SetCellValue(row,0,str(float(value))) + self.grid_parameters.SetCellValue(row, 0, str(float(value))) self.mainFrame.needsSave() elif col == 1: # flag "fixed" @@ -252,12 +276,11 @@ def applyCellChange(self, row, col, value): value = bool(int(value)) if temp is not value: self.parameters[key].fixed = value - self.grid_parameters.SetCellValue(row,1,str(int(value))) + self.grid_parameters.SetCellValue(row, 1, str(int(value))) self.mainFrame.needsSave() return - def popupMenu(self, window, x, y): """Opens a popup menu @@ -272,9 +295,9 @@ def popupMenu(self, window, x, y): self.popupID2 = wx12.NewIdRef() self.popupID3 = wx12.NewIdRef() - self.Bind(wx.EVT_MENU, self.onPopupFixFree, id=self.popupID1) - self.Bind(wx.EVT_MENU, self.onPopupCopyRefinedToInitial, id=self.popupID2) - self.Bind(wx.EVT_MENU, self.onPopupRenameParameters, id=self.popupID3) + self.Bind(wx.EVT_MENU, self.onPopupFixFree, id=self.popupID1) + self.Bind(wx.EVT_MENU, self.onPopupCopyRefinedToInitial, id=self.popupID2) + self.Bind(wx.EVT_MENU, self.onPopupRenameParameters, id=self.popupID3) # make a menu menu = wx.Menu() @@ -286,17 +309,17 @@ def popupMenu(self, window, x, y): # Popup the menu. If an item is selected then its handler # will be called before PopupMenu returns. - window.PopupMenu(menu, wx.Point(x,y)) + window.PopupMenu(menu, wx.Point(x, y)) menu.Destroy() return ##### Popup menu events ################################################## def onPopupFill(self, event): - '''Fills cells selected in the grid with a new value''' + """Fills cells selected in the grid with a new value""" # NOTE: GetSelectedCells returns only SINGLE selected cells, not blocks or row/columns ! if self.grid_parameters.IsSelection(): - dlg = wx.TextEntryDialog(self, 'New value:','Fill Selected Cells', '') + dlg = wx.TextEntryDialog(self, "New value:", "Fill Selected Cells", "") if dlg.ShowModal() == wx.ID_OK: value = dlg.GetValue() @@ -306,18 +329,18 @@ def onPopupFill(self, event): for i in range(rows): for j in range(cols): - inSelection = self.grid_parameters.IsInSelection(i,j) - valueChanged = (value != self.grid_parameters.GetCellValue(i,j)) + inSelection = self.grid_parameters.IsInSelection(i, j) + valueChanged = value != self.grid_parameters.GetCellValue(i, j) if inSelection and valueChanged: self.applyCellChange(i, j, value) - #self.refresh() + # self.refresh() dlg.Destroy() event.Skip() def onPopupFixFree(self, event): - '''Fixes parameters with selected cells''' + """Fixes parameters with selected cells""" # NOTE: GetSelectedCells returns only SINGLE selected cells, not blocks # or row/columns ! seldict = {} @@ -325,14 +348,14 @@ def onPopupFixFree(self, event): indices = self.getSelectedParameters() for row in indices: - state = self.grid_parameters.GetCellValue(row,1) + state = self.grid_parameters.GetCellValue(row, 1) state = bool(int(state.strip() or "0")) seldict[row] = state # Find the majority state nfixed = sum(1 for st in seldict.values() if st) nfree = len(seldict) - nfixed - newstate = True # fixed + newstate = True # fixed if nfree < nfixed: # free all parameters newstate = False @@ -343,14 +366,14 @@ def onPopupFixFree(self, event): return def onPopupCopyRefinedToInitial(self, event): - """Copy refined parameter to initial value. - """ + """Copy refined parameter to initial value.""" if not self.grid_parameters.IsSelection(): event.Skip() return for row in self.getSelectedParameters(): refined = self.grid_parameters.GetCellValue(row, 2) - if refined == "": continue + if refined == "": + continue self.applyCellChange(row, 0, refined) # Resize the first column self.grid_parameters.AutoSizeColumn(0) @@ -361,8 +384,9 @@ def onPopupRenameParameters(self, event): """Rename parameters.""" if self.grid_parameters.IsSelection(): - dlg = wx.TextEntryDialog(self, 'New index:', - 'Rename Selected Parameters', '') + dlg = wx.TextEntryDialog( + self, "New index:", "Rename Selected Parameters", "" + ) value = None if dlg.ShowModal() == wx.ID_OK: @@ -381,11 +405,10 @@ def onPopupRenameParameters(self, event): for i in range(rows): key = int(self.grid_parameters.GetRowLabelValue(i)) for j in range(cols): - if self.grid_parameters.IsInSelection(i,j): + if self.grid_parameters.IsInSelection(i, j): selpars.append(key) break - for key in selpars: if key != value: self.fit.changeParameterIndex(key, value) @@ -397,10 +420,9 @@ def onPopupRenameParameters(self, event): event.Skip() return - ##### end of Popup menu events ########################################### - def onApplyParameters(self, event): # wxGlade: ParametersPanel. + def onApplyParameters(self, event): # wxGlade: ParametersPanel. self.fit.applyParameters() self.mainFrame.needsSave() event.Skip() @@ -415,7 +437,7 @@ def getSelectedParameters(self): for i in range(rows): for j in range(cols): - if self.grid_parameters.IsInSelection(i,j): + if self.grid_parameters.IsInSelection(i, j): selection.append(i) break @@ -432,10 +454,12 @@ def fillCells(self, indices, value): self.applyCellChange(i, j, value) return + # end of class ParametersPanel ##### testing code ############################################################ if __name__ == "__main__": + class MyFrame(wx.Frame): def __init__(self, *args, **kwds): kwds["style"] = wx.DEFAULT_FRAME_STYLE @@ -452,17 +476,20 @@ def dummy(self): pass def test(self): - '''Testing code goes here''' + """Testing code goes here""" from diffpy.pdfgui.control.parameter import Parameter - self.window.parameters = {3:Parameter(3), 17:Parameter(17), 11:Parameter(11)} + self.window.parameters = { + 3: Parameter(3), + 17: Parameter(17), + 11: Parameter(11), + } self.window.parameters[3].setInitial(1) self.window.parameters[17].setInitial(0.55) self.window.parameters[11].setInitial(5.532) self.window.refresh() - class MyApp(wx.App): def onInit(self): frame_1 = MyFrame(None, -1, "") diff --git a/src/diffpy/pdfgui/gui/pdfguiglobals.py b/src/diffpy/pdfgui/gui/pdfguiglobals.py index 17199879..f1b592c4 100644 --- a/src/diffpy/pdfgui/gui/pdfguiglobals.py +++ b/src/diffpy/pdfgui/gui/pdfguiglobals.py @@ -28,20 +28,19 @@ isAltered = False # Resolve APPDATADIR base path to application data files. -_mydir = os.path.abspath(resource_filename(__name__, '')) -_upbasedir = os.path.normpath(_mydir + '/../../..') -_development_mode = ( - os.path.basename(_upbasedir) == "src" and - os.path.isfile(os.path.join(_upbasedir, "../setup.py")) +_mydir = os.path.abspath(resource_filename(__name__, "")) +_upbasedir = os.path.normpath(_mydir + "/../../..") +_development_mode = os.path.basename(_upbasedir) == "src" and os.path.isfile( + os.path.join(_upbasedir, "../setup.py") ) # Requirement must have egg-info. Do not use in _development_mode. _req = Requirement.parse("diffpy.pdfgui") -#pavol +# pavol # APPDATADIR = (os.path.dirname(_upbasedir) if _development_mode # else resource_filename(_req, "")) -#long +# long if _development_mode: APPDATADIR = os.path.dirname(_mydir) else: @@ -50,7 +49,7 @@ APPDATADIR = os.path.abspath(APPDATADIR) # Location of the HTML manual -docMainFile = os.path.join(APPDATADIR, 'doc/manual/pdfgui.html') +docMainFile = os.path.join(APPDATADIR, "doc/manual/pdfgui.html") del _upbasedir del _development_mode @@ -66,7 +65,7 @@ def iconpath(iconfilename): Return string. """ - rv = os.path.join(APPDATADIR, 'icons', iconfilename) + rv = os.path.join(APPDATADIR, "icons", iconfilename) assert os.path.isfile(rv), "icon file does not exist" return rv @@ -77,6 +76,7 @@ def iconpath(iconfilename): # debugging options: from diffpy.pdfgui.gui import debugoptions + dbopts = debugoptions.DebugOptions() # End of file diff --git a/src/diffpy/pdfgui/gui/pdfpanel.py b/src/diffpy/pdfgui/gui/pdfpanel.py index 9dc622cf..4e83cb76 100644 --- a/src/diffpy/pdfgui/gui/pdfpanel.py +++ b/src/diffpy/pdfgui/gui/pdfpanel.py @@ -17,6 +17,7 @@ from diffpy.pdfgui.gui.errorwrapper import catchObjectErrors + class PDFPanel(object): """Mix-in class for all PDF gui panels. @@ -24,6 +25,7 @@ class PDFPanel(object): wx.Panel. It defines methods and member variables necessary to all panels in the PDFgui. """ + def __init__(self, *args, **kwds): self.mainFrame = None self.treeCtrlMain = None @@ -42,17 +44,17 @@ def refresh(self): This method must be overloaded in the derived class or else a NotImplementedError will be raised when this method is called. """ - raise NotImplementedError('refresh() must be implemented in subclass') + raise NotImplementedError("refresh() must be implemented in subclass") def setToolTips(self, toolTips): - '''Sets tooltips for controls + """Sets tooltips for controls @param toolTips: dictionary of the form {'controlname' : 'tooltip'} - ''' + """ for (controlName, tooltip) in toolTips.items(): control = getattr(self, controlName) if control.GetToolTip() is None: - control.SetToolTip(wx.ToolTip('')) + control.SetToolTip(wx.ToolTip("")) tt = control.GetToolTip() tt.SetTip(tooltip) return diff --git a/src/diffpy/pdfgui/gui/phaseconfigurepanel.py b/src/diffpy/pdfgui/gui/phaseconfigurepanel.py index ed4b9a5a..499f63b6 100644 --- a/src/diffpy/pdfgui/gui/phaseconfigurepanel.py +++ b/src/diffpy/pdfgui/gui/phaseconfigurepanel.py @@ -23,8 +23,7 @@ from diffpy.pdfgui.gui.insertrowsdialog import InsertRowsDialog from diffpy.pdfgui.gui.pdfpanel import PDFPanel from diffpy.pdfgui.gui import tooltips -from diffpy.pdfgui.gui.wxextensions.autowidthlabelsgrid import \ - AutoWidthLabelsGrid +from diffpy.pdfgui.gui.wxextensions.autowidthlabelsgrid import AutoWidthLabelsGrid from diffpy.pdfgui.gui.wxextensions.validators import TextValidator, FLOAT_ONLY from diffpy.pdfgui.gui.wxextensions.textctrlutils import textCtrlAsGridCell from diffpy.pdfgui.gui.wxextensions import wx12 @@ -33,6 +32,7 @@ from diffpy.pdfgui.control.controlerrors import TempControlSelectError + class PhaseConfigurePanel(wx.Panel, PDFPanel): """Panel for configuring a phase. @@ -43,6 +43,7 @@ class PhaseConfigurePanel(wx.Panel, PDFPanel): _row -- row, where rightclick occured _col -- column, where rightclick occured """ + def __init__(self, *args, **kwds): PDFPanel.__init__(self) # begin wxGlade: PhaseConfigurePanel.__init__ @@ -52,66 +53,104 @@ def __init__(self, *args, **kwds): sizerMain = wx.BoxSizer(wx.VERTICAL) - sizerPanelName = wx.StaticBoxSizer(wx.StaticBox(self, wx.ID_ANY, ""), wx.HORIZONTAL) + sizerPanelName = wx.StaticBoxSizer( + wx.StaticBox(self, wx.ID_ANY, ""), wx.HORIZONTAL + ) sizerMain.Add(sizerPanelName, 0, wx.EXPAND | wx.LEFT | wx.RIGHT, 5) self.labelPanelName = wx.StaticText(self, wx.ID_ANY, "Phase Configuration") - self.labelPanelName.SetFont(wx.Font(18, wx.FONTFAMILY_DEFAULT, wx.FONTSTYLE_NORMAL, wx.FONTWEIGHT_BOLD, 0, "")) - sizerPanelName.Add(self.labelPanelName, 0, wx.ALIGN_CENTER_VERTICAL | wx.LEFT | wx.RIGHT, 5) - - sizerLatticeParameters = wx.StaticBoxSizer(wx.StaticBox(self, wx.ID_ANY, ""), wx.HORIZONTAL) + self.labelPanelName.SetFont( + wx.Font( + 18, + wx.FONTFAMILY_DEFAULT, + wx.FONTSTYLE_NORMAL, + wx.FONTWEIGHT_BOLD, + 0, + "", + ) + ) + sizerPanelName.Add( + self.labelPanelName, 0, wx.ALIGN_CENTER_VERTICAL | wx.LEFT | wx.RIGHT, 5 + ) + + sizerLatticeParameters = wx.StaticBoxSizer( + wx.StaticBox(self, wx.ID_ANY, ""), wx.HORIZONTAL + ) sizerMain.Add(sizerLatticeParameters, 0, wx.EXPAND | wx.LEFT | wx.RIGHT, 5) grid_sizer_3 = wx.FlexGridSizer(2, 6, 0, 0) sizerLatticeParameters.Add(grid_sizer_3, 1, wx.EXPAND, 0) self.labelA = wx.StaticText(self, wx.ID_ANY, "a") - grid_sizer_3.Add(self.labelA, 0, wx.ALIGN_CENTER_VERTICAL | wx.ALIGN_RIGHT | wx.ALL, 5) + grid_sizer_3.Add( + self.labelA, 0, wx.ALIGN_CENTER_VERTICAL | wx.ALIGN_RIGHT | wx.ALL, 5 + ) self.textCtrlA = wx.TextCtrl(self, wx.ID_ANY, "", style=wx.TE_PROCESS_ENTER) grid_sizer_3.Add(self.textCtrlA, 0, wx.ALIGN_CENTER_VERTICAL | wx.ALL, 0) self.labelB = wx.StaticText(self, wx.ID_ANY, "b") - grid_sizer_3.Add(self.labelB, 0, wx.ALIGN_CENTER_VERTICAL | wx.ALIGN_RIGHT | wx.ALL, 5) + grid_sizer_3.Add( + self.labelB, 0, wx.ALIGN_CENTER_VERTICAL | wx.ALIGN_RIGHT | wx.ALL, 5 + ) self.textCtrlB = wx.TextCtrl(self, wx.ID_ANY, "", style=wx.TE_PROCESS_ENTER) grid_sizer_3.Add(self.textCtrlB, 0, wx.ALIGN_CENTER_VERTICAL | wx.ALL, 0) self.labelC = wx.StaticText(self, wx.ID_ANY, "c") - grid_sizer_3.Add(self.labelC, 0, wx.ALIGN_CENTER_VERTICAL | wx.ALIGN_RIGHT | wx.ALL, 5) + grid_sizer_3.Add( + self.labelC, 0, wx.ALIGN_CENTER_VERTICAL | wx.ALIGN_RIGHT | wx.ALL, 5 + ) self.textCtrlC = wx.TextCtrl(self, wx.ID_ANY, "", style=wx.TE_PROCESS_ENTER) grid_sizer_3.Add(self.textCtrlC, 0, wx.ALIGN_CENTER_VERTICAL | wx.ALL, 0) self.labelAlpha = wx.StaticText(self, wx.ID_ANY, "alpha") - grid_sizer_3.Add(self.labelAlpha, 0, wx.ALIGN_CENTER_VERTICAL | wx.ALIGN_RIGHT | wx.ALL, 5) + grid_sizer_3.Add( + self.labelAlpha, 0, wx.ALIGN_CENTER_VERTICAL | wx.ALIGN_RIGHT | wx.ALL, 5 + ) self.textCtrlAlpha = wx.TextCtrl(self, wx.ID_ANY, "", style=wx.TE_PROCESS_ENTER) grid_sizer_3.Add(self.textCtrlAlpha, 0, wx.ALIGN_CENTER_VERTICAL | wx.ALL, 0) self.labelBeta = wx.StaticText(self, wx.ID_ANY, "beta") - grid_sizer_3.Add(self.labelBeta, 0, wx.ALIGN_CENTER_VERTICAL | wx.ALIGN_RIGHT | wx.ALL, 5) + grid_sizer_3.Add( + self.labelBeta, 0, wx.ALIGN_CENTER_VERTICAL | wx.ALIGN_RIGHT | wx.ALL, 5 + ) self.textCtrlBeta = wx.TextCtrl(self, wx.ID_ANY, "", style=wx.TE_PROCESS_ENTER) grid_sizer_3.Add(self.textCtrlBeta, 0, wx.ALIGN_CENTER_VERTICAL | wx.ALL, 0) self.labelGamma = wx.StaticText(self, wx.ID_ANY, "gamma") - grid_sizer_3.Add(self.labelGamma, 0, wx.ALIGN_CENTER_VERTICAL | wx.ALIGN_RIGHT | wx.ALL, 5) + grid_sizer_3.Add( + self.labelGamma, 0, wx.ALIGN_CENTER_VERTICAL | wx.ALIGN_RIGHT | wx.ALL, 5 + ) self.textCtrlGamma = wx.TextCtrl(self, wx.ID_ANY, "", style=wx.TE_PROCESS_ENTER) grid_sizer_3.Add(self.textCtrlGamma, 0, wx.ALIGN_CENTER_VERTICAL | wx.ALL, 0) - sizerAdditionalParameters = wx.StaticBoxSizer(wx.StaticBox(self, wx.ID_ANY, ""), wx.HORIZONTAL) + sizerAdditionalParameters = wx.StaticBoxSizer( + wx.StaticBox(self, wx.ID_ANY, ""), wx.HORIZONTAL + ) sizerMain.Add(sizerAdditionalParameters, 0, wx.EXPAND | wx.LEFT | wx.RIGHT, 5) grid_sizer_4 = wx.FlexGridSizer(3, 6, 0, 0) sizerAdditionalParameters.Add(grid_sizer_4, 1, wx.EXPAND, 0) self.labelScaleFactor = wx.StaticText(self, wx.ID_ANY, "Scale Factor") - grid_sizer_4.Add(self.labelScaleFactor, 0, wx.ALIGN_CENTER_VERTICAL | wx.ALIGN_RIGHT | wx.ALL, 5) - - self.textCtrlScaleFactor = wx.TextCtrl(self, wx.ID_ANY, "", style=wx.TE_PROCESS_ENTER) - grid_sizer_4.Add(self.textCtrlScaleFactor, 0, wx.ALIGN_CENTER_VERTICAL | wx.ALL, 0) + grid_sizer_4.Add( + self.labelScaleFactor, + 0, + wx.ALIGN_CENTER_VERTICAL | wx.ALIGN_RIGHT | wx.ALL, + 5, + ) + + self.textCtrlScaleFactor = wx.TextCtrl( + self, wx.ID_ANY, "", style=wx.TE_PROCESS_ENTER + ) + grid_sizer_4.Add( + self.textCtrlScaleFactor, 0, wx.ALIGN_CENTER_VERTICAL | wx.ALL, 0 + ) grid_sizer_4.Add((20, 10), 0, 0, 0) @@ -122,39 +161,66 @@ def __init__(self, *args, **kwds): grid_sizer_4.Add((20, 10), 0, 0, 0) self.labelDelta1 = wx.StaticText(self, wx.ID_ANY, "delta1") - grid_sizer_4.Add(self.labelDelta1, 0, wx.ALIGN_CENTER_VERTICAL | wx.ALIGN_RIGHT | wx.ALL, 5) + grid_sizer_4.Add( + self.labelDelta1, 0, wx.ALIGN_CENTER_VERTICAL | wx.ALIGN_RIGHT | wx.ALL, 5 + ) - self.textCtrlDelta1 = wx.TextCtrl(self, wx.ID_ANY, "", style=wx.TE_PROCESS_ENTER) + self.textCtrlDelta1 = wx.TextCtrl( + self, wx.ID_ANY, "", style=wx.TE_PROCESS_ENTER + ) grid_sizer_4.Add(self.textCtrlDelta1, 0, wx.ALIGN_CENTER_VERTICAL | wx.ALL, 0) self.labelDelta2 = wx.StaticText(self, wx.ID_ANY, "delta2") - grid_sizer_4.Add(self.labelDelta2, 0, wx.ALIGN_CENTER_VERTICAL | wx.ALIGN_RIGHT | wx.ALL, 5) + grid_sizer_4.Add( + self.labelDelta2, 0, wx.ALIGN_CENTER_VERTICAL | wx.ALIGN_RIGHT | wx.ALL, 5 + ) - self.textCtrlDelta2 = wx.TextCtrl(self, wx.ID_ANY, "", style=wx.TE_PROCESS_ENTER) + self.textCtrlDelta2 = wx.TextCtrl( + self, wx.ID_ANY, "", style=wx.TE_PROCESS_ENTER + ) grid_sizer_4.Add(self.textCtrlDelta2, 0, wx.ALIGN_CENTER_VERTICAL | wx.ALL, 0) self.labelSpdiameter = wx.StaticText(self, wx.ID_ANY, "spdiameter") - grid_sizer_4.Add(self.labelSpdiameter, 0, wx.ALIGN_CENTER_VERTICAL | wx.ALIGN_RIGHT | wx.ALL, 5) - - self.textCtrlSpdiameter = wx.TextCtrl(self, wx.ID_ANY, "", style=wx.TE_PROCESS_ENTER) - grid_sizer_4.Add(self.textCtrlSpdiameter, 0, wx.ALIGN_CENTER_VERTICAL | wx.ALL, 0) + grid_sizer_4.Add( + self.labelSpdiameter, + 0, + wx.ALIGN_CENTER_VERTICAL | wx.ALIGN_RIGHT | wx.ALL, + 5, + ) + + self.textCtrlSpdiameter = wx.TextCtrl( + self, wx.ID_ANY, "", style=wx.TE_PROCESS_ENTER + ) + grid_sizer_4.Add( + self.textCtrlSpdiameter, 0, wx.ALIGN_CENTER_VERTICAL | wx.ALL, 0 + ) self.labelSratio = wx.StaticText(self, wx.ID_ANY, "sratio") - grid_sizer_4.Add(self.labelSratio, 0, wx.ALIGN_CENTER_VERTICAL | wx.ALIGN_RIGHT | wx.ALL, 5) + grid_sizer_4.Add( + self.labelSratio, 0, wx.ALIGN_CENTER_VERTICAL | wx.ALIGN_RIGHT | wx.ALL, 5 + ) - self.textCtrlSratio = wx.TextCtrl(self, wx.ID_ANY, "", style=wx.TE_PROCESS_ENTER) + self.textCtrlSratio = wx.TextCtrl( + self, wx.ID_ANY, "", style=wx.TE_PROCESS_ENTER + ) grid_sizer_4.Add(self.textCtrlSratio, 0, wx.ALIGN_CENTER_VERTICAL | wx.ALL, 0) self.labelRcut = wx.StaticText(self, wx.ID_ANY, "rcut") - grid_sizer_4.Add(self.labelRcut, 0, wx.ALIGN_CENTER_VERTICAL | wx.ALIGN_RIGHT | wx.ALL, 5) + grid_sizer_4.Add( + self.labelRcut, 0, wx.ALIGN_CENTER_VERTICAL | wx.ALIGN_RIGHT | wx.ALL, 5 + ) self.textCtrlRcut = wx.TextCtrl(self, wx.ID_ANY, "", style=wx.TE_PROCESS_ENTER) grid_sizer_4.Add(self.textCtrlRcut, 0, wx.ALIGN_CENTER_VERTICAL | wx.ALL, 0) self.labelStepcut = wx.StaticText(self, wx.ID_ANY, "stepcut") - grid_sizer_4.Add(self.labelStepcut, 0, wx.ALIGN_CENTER_VERTICAL | wx.ALIGN_RIGHT | wx.ALL, 5) + grid_sizer_4.Add( + self.labelStepcut, 0, wx.ALIGN_CENTER_VERTICAL | wx.ALIGN_RIGHT | wx.ALL, 5 + ) - self.textCtrlStepcut = wx.TextCtrl(self, wx.ID_ANY, "", style=wx.TE_PROCESS_ENTER) + self.textCtrlStepcut = wx.TextCtrl( + self, wx.ID_ANY, "", style=wx.TE_PROCESS_ENTER + ) grid_sizer_4.Add(self.textCtrlStepcut, 0, wx.ALIGN_CENTER_VERTICAL | wx.ALL, 0) sizerAtoms = wx.StaticBoxSizer(wx.StaticBox(self, wx.ID_ANY, ""), wx.VERTICAL) @@ -192,9 +258,15 @@ def __init__(self, *args, **kwds): self.Layout() self.Bind(wx.grid.EVT_GRID_CMD_CELL_CHANGED, self.onCellChange, self.gridAtoms) - self.Bind(wx.grid.EVT_GRID_CMD_CELL_RIGHT_CLICK, self.onCellRightClick, self.gridAtoms) + self.Bind( + wx.grid.EVT_GRID_CMD_CELL_RIGHT_CLICK, self.onCellRightClick, self.gridAtoms + ) self.Bind(wx.grid.EVT_GRID_CMD_EDITOR_SHOWN, self.onEditorShown, self.gridAtoms) - self.Bind(wx.grid.EVT_GRID_CMD_LABEL_RIGHT_CLICK, self.onLabelRightClick, self.gridAtoms) + self.Bind( + wx.grid.EVT_GRID_CMD_LABEL_RIGHT_CLICK, + self.onLabelRightClick, + self.gridAtoms, + ) # end wxGlade self.__customProperties() @@ -211,24 +283,34 @@ def __customProperties(self): self._focusedText = None self._selectedCells = [] - self.lAtomConstraints = ['x','y','z', - 'u11','u22','u33','u12','u13','u23','occ'] + self.lAtomConstraints = [ + "x", + "y", + "z", + "u11", + "u22", + "u33", + "u12", + "u13", + "u23", + "occ", + ] # pdffit internal naming self.lConstraintsMap = { - 'textCtrlA' : 'lat(1)', - 'textCtrlB' : 'lat(2)', - 'textCtrlC' : 'lat(3)', - 'textCtrlAlpha' : 'lat(4)', - 'textCtrlBeta' : 'lat(5)', - 'textCtrlGamma' : 'lat(6)', - 'textCtrlScaleFactor' : 'pscale', - 'textCtrlDelta1' : 'delta1', - 'textCtrlDelta2' : 'delta2', - 'textCtrlSratio' : 'sratio', - 'textCtrlRcut' : 'rcut', - 'textCtrlStepcut' : 'stepcut', - 'textCtrlSpdiameter' : 'spdiameter', - } + "textCtrlA": "lat(1)", + "textCtrlB": "lat(2)", + "textCtrlC": "lat(3)", + "textCtrlAlpha": "lat(4)", + "textCtrlBeta": "lat(5)", + "textCtrlGamma": "lat(6)", + "textCtrlScaleFactor": "pscale", + "textCtrlDelta1": "delta1", + "textCtrlDelta2": "delta2", + "textCtrlSratio": "sratio", + "textCtrlRcut": "rcut", + "textCtrlStepcut": "stepcut", + "textCtrlSpdiameter": "spdiameter", + } # bind onSetFocus onKillFocus events to text controls for tname in self.lConstraintsMap: @@ -260,7 +342,6 @@ def _cache(self): """Cache the current structure and constraints for future comparison.""" pass - __this_is_first_refresh = True def refresh(self): @@ -295,12 +376,13 @@ def restrictConstrainedParameters(self): if var in self.constraints: textCtrl.SetEditable(False) textCtrl.SetBackgroundColour( - wx.SystemSettings.GetColour(wx.SYS_COLOUR_GRAYTEXT)) + wx.SystemSettings.GetColour(wx.SYS_COLOUR_GRAYTEXT) + ) tt = textCtrl.GetToolTip() tt.SetTip(self.constraints[var].formula) else: textCtrl.SetEditable(True) - #textCtrl.SetBackgroundColour(txtbg) + # textCtrl.SetBackgroundColour(txtbg) textCtrl.SetBackgroundColour(wx.WHITE) # Now the grid @@ -309,12 +391,13 @@ def restrictConstrainedParameters(self): for i in range(rows): for j in range(1, cols): - var = self.lAtomConstraints[j-1] - var += '(%i)'%(i+1) + var = self.lAtomConstraints[j - 1] + var += "(%i)" % (i + 1) if var in self.constraints: self.gridAtoms.SetReadOnly(i, j, True) - self.gridAtoms.SetCellBackgroundColour(i, j, - wx.SystemSettings.GetColour(wx.SYS_COLOUR_GRAYTEXT)) + self.gridAtoms.SetCellBackgroundColour( + i, j, wx.SystemSettings.GetColour(wx.SYS_COLOUR_GRAYTEXT) + ) else: self.gridAtoms.SetReadOnly(i, j, False) self.gridAtoms.SetCellBackgroundColour(i, j, wx.NullColour) @@ -327,36 +410,37 @@ def applyTextCtrlChange(self, id, value): id -- textctrl id value -- new value """ - if self.structure is None: return + if self.structure is None: + return try: value = float(value) - if id == self.textCtrlA.GetId(): - self.structure.lattice.setLatPar(a = value) + if id == self.textCtrlA.GetId(): + self.structure.lattice.setLatPar(a=value) elif id == self.textCtrlB.GetId(): - self.structure.lattice.setLatPar(b = value) + self.structure.lattice.setLatPar(b=value) elif id == self.textCtrlC.GetId(): - self.structure.lattice.setLatPar(c = value) + self.structure.lattice.setLatPar(c=value) elif id == self.textCtrlAlpha.GetId(): - self.structure.lattice.setLatPar(alpha = value) + self.structure.lattice.setLatPar(alpha=value) elif id == self.textCtrlBeta.GetId(): - self.structure.lattice.setLatPar(beta = value) + self.structure.lattice.setLatPar(beta=value) elif id == self.textCtrlGamma.GetId(): - self.structure.lattice.setLatPar(gamma = value) + self.structure.lattice.setLatPar(gamma=value) elif id == self.textCtrlScaleFactor.GetId(): - self.structure.pdffit['scale'] = value + self.structure.pdffit["scale"] = value elif id == self.textCtrlDelta1.GetId(): - self.structure.pdffit['delta1'] = value + self.structure.pdffit["delta1"] = value elif id == self.textCtrlDelta2.GetId(): - self.structure.pdffit['delta2'] = value + self.structure.pdffit["delta2"] = value elif id == self.textCtrlSratio.GetId(): - self.structure.pdffit['sratio'] = value + self.structure.pdffit["sratio"] = value elif id == self.textCtrlRcut.GetId(): - self.structure.pdffit['rcut'] = value + self.structure.pdffit["rcut"] = value elif id == self.textCtrlStepcut.GetId(): - self.structure.pdffit['stepcut'] = value + self.structure.pdffit["stepcut"] = value elif id == self.textCtrlSpdiameter.GetId(): - self.structure.pdffit['spdiameter'] = value + self.structure.pdffit["spdiameter"] = value return value @@ -370,12 +454,14 @@ def applyCellChange(self, i, j, value): j -- cell position value -- new value """ - if not self.mainFrame or self.structure is None: return + if not self.mainFrame or self.structure is None: + return # The element name if j == 0: value = value.title() - if not is_element(value): return + if not is_element(value): + return self.structure[i].element = value # element return value @@ -383,27 +469,28 @@ def applyCellChange(self, i, j, value): # ignore the change if the value is not valid try: value = float(value) - if value == "": value = 0.0 + if value == "": + value = 0.0 if j == 1: - self.structure[i].xyz[0] = value # x + self.structure[i].xyz[0] = value # x elif j == 2: - self.structure[i].xyz[1] = value # y + self.structure[i].xyz[1] = value # y elif j == 3: - self.structure[i].xyz[2] = value # z + self.structure[i].xyz[2] = value # z elif j == 4: - self.structure[i].U[0,0] = value # U(1,1) + self.structure[i].U[0, 0] = value # U(1,1) elif j == 5: - self.structure[i].U[1,1] = value # U(2,2) + self.structure[i].U[1, 1] = value # U(2,2) elif j == 6: - self.structure[i].U[2,2] = value # U(3,3) + self.structure[i].U[2, 2] = value # U(3,3) elif j == 7: - self.structure[i].U[0,1] = self.structure[i].U[1,0] = value # U(1,2) + self.structure[i].U[0, 1] = self.structure[i].U[1, 0] = value # U(1,2) elif j == 8: - self.structure[i].U[0,2] = self.structure[i].U[2,0] = value # U(1,3) + self.structure[i].U[0, 2] = self.structure[i].U[2, 0] = value # U(1,3) elif j == 9: - self.structure[i].U[1,2] = self.structure[i].U[2,1] = value # U(2,3) + self.structure[i].U[1, 2] = self.structure[i].U[2, 1] = value # U(2,3) elif j == 10: - self.structure[i].occupancy = value # occupancy + self.structure[i].occupancy = value # occupancy self.mainFrame.needsSave() return value @@ -423,7 +510,8 @@ def onSetFocus(self, event): def onKillFocus(self, event): """Check value of TextCtrl and update structure if necessary.""" - if not self.mainFrame: return + if not self.mainFrame: + return textctrl = event.GetEventObject() value = textctrl.GetValue() if value != self._focusedText: @@ -436,7 +524,8 @@ def onKillFocus(self, event): def onSelectedPairs(self, event): """Check to see if the value of the selected pairs is valid.""" - if not self.mainFrame: return + if not self.mainFrame: + return value = self.textCtrlIncludedPairs.GetValue() self.structure.setSelectedPairs(value) value = self.structure.getSelectedPairs() @@ -444,9 +533,8 @@ def onSelectedPairs(self, event): event.Skip() return - # Grid Events - def onLabelRightClick(self, event): # wxGlade: PhaseConfigurePanel. + def onLabelRightClick(self, event): # wxGlade: PhaseConfigurePanel. """Bring up right-click menu.""" if self.structure is not None: dx = dy = 0 @@ -457,12 +545,15 @@ def onLabelRightClick(self, event): # wxGlade: PhaseConfigurePanel. + def onCellRightClick(self, event): # wxGlade: PhaseConfigurePanel. """Bring up right-click menu.""" self._row = event.GetRow() self._col = event.GetCol() @@ -472,28 +563,28 @@ def onCellRightClick(self, event): # wxGlade: PhaseConfigurePanel. + def onEditorShown(self, event): # wxGlade: PhaseConfigurePanel. """Capture the focused text when the grid editor is shown.""" i = event.GetRow() j = event.GetCol() - self._focusedText = self.gridAtoms.GetCellValue(i,j) + self._focusedText = self.gridAtoms.GetCellValue(i, j) # self._selectedCells = gridutils.getSelectedCells(self.gridAtoms) - #TODO: temporary show the error message for control-select. + # TODO: temporary show the error message for control-select. try: self._selectedCells = gridutils.getSelectedCells(self.gridAtoms) except TypeError: raise TempControlSelectError("controlselecterror") return - def onCellChange(self, event): # wxGlade: PhaseConfigurePanel. + def onCellChange(self, event): # wxGlade: PhaseConfigurePanel. """Update focused and selected text when a cell changes.""" # NOTE: be careful with refresh(). It calls Grid.AutoSizeColumns, which # creates a EVT_GRID_CMD_CELL_CHANGED event, which causes a recursion @@ -501,11 +592,11 @@ def onCellChange(self, event): # wxGlade: PhaseConfigurePanel. i = event.GetRow() j = event.GetCol() - value = self.gridAtoms.GetCellValue(i,j) - while (i,j) in self._selectedCells: - self._selectedCells.remove((i,j)) + value = self.gridAtoms.GetCellValue(i, j) + while (i, j) in self._selectedCells: + self._selectedCells.remove((i, j)) # We need the edited cell to be at the front of the list - self._selectedCells.insert(0,(i,j)) + self._selectedCells.insert(0, (i, j)) self.fillCells(value) self._focusedText = None return @@ -518,17 +609,18 @@ def fillCells(self, value): This uses the member variable _selectedCells, a list of (i,j) tuples for the selected cells. """ - for (i,j) in self._selectedCells: - if not self.gridAtoms.IsReadOnly(i,j): + for (i, j) in self._selectedCells: + if not self.gridAtoms.IsReadOnly(i, j): # Get the last valid text from the cell. For the cell that triggered # this method, that is the _focusedText, for other cells it is the # value returned by GetCellValue - oldvalue = self._focusedText or self.gridAtoms.GetCellValue(i,j) + oldvalue = self._focusedText or self.gridAtoms.GetCellValue(i, j) self._focusedText = None - newvalue = self.applyCellChange(i,j, value) - #print i, j, value, oldvalue, newvalue - if newvalue is None: newvalue = oldvalue - self.gridAtoms.SetCellValue(i,j,str(newvalue)) + newvalue = self.applyCellChange(i, j, value) + # print i, j, value, oldvalue, newvalue + if newvalue is None: + newvalue = oldvalue + self.gridAtoms.SetCellValue(i, j, str(newvalue)) gridutils.quickResizeColumns(self.gridAtoms, self._selectedCells) return @@ -542,12 +634,11 @@ def onKey(self, event): if event.ControlDown() and key == 65: rows = self.gridAtoms.GetNumberRows() cols = self.gridAtoms.GetNumberCols() - self.gridAtoms.SelectBlock(0,0,rows,cols) + self.gridAtoms.SelectBlock(0, 0, rows, cols) # context menu key elif key == wx.WXK_MENU: - self.popupMenu(self.gridAtoms, - event.GetPosition().x, event.GetPosition().y) + self.popupMenu(self.gridAtoms, event.GetPosition().x, event.GetPosition().y) # Vim-like search for atom selection elif key == 47: @@ -575,7 +666,7 @@ def onKey(self, event): indices = gridutils.getSelectionRows(self.gridAtoms) pos = 0 if indices: - pos = 1+indices[-1] + pos = 1 + indices[-1] elif self.structure: pos = len(self.structure) # insert "rows" atoms into the structure @@ -634,14 +725,14 @@ def popupMenu(self, window, x, y): # Disable some items if there are no atoms selected indices = gridutils.getSelectionRows(self.gridAtoms) if not indices: - menu.Enable(self.deleteID, False); - menu.Enable(self.spaceGroupID, False); + menu.Enable(self.deleteID, False) + menu.Enable(self.spaceGroupID, False) # Disable some items if there is no structure if self.structure is None or len(self.structure) == 0: - menu.Enable(self.deleteID, False); - menu.Enable(self.supercellID, False); - menu.Enable(self.spaceGroupID, False); + menu.Enable(self.deleteID, False) + menu.Enable(self.supercellID, False) + menu.Enable(self.spaceGroupID, False) # Check for copy/paste if not phasepanelutils.canCopySelectedCells(self): @@ -651,7 +742,7 @@ def popupMenu(self, window, x, y): # Popup the menu. If an item is selected then its handler # will be called before PopupMenu returns. - window.PopupMenu(menu, wx.Point(x,y)) + window.PopupMenu(menu, wx.Point(x, y)) menu.Destroy() return @@ -664,7 +755,7 @@ def onPopupInsert(self, event): if len(self.structure) == 0: self._row = 0 - elif (dlg.radio_box_where.GetSelection() == 1): # if selected "below" + elif dlg.radio_box_where.GetSelection() == 1: # if selected "below" self._row += 1 # insert "rows" atoms into the structure @@ -676,7 +767,7 @@ def onPopupInsert(self, event): # Highlight the elements of the new rows so that they can be # changed by the user. self.gridAtoms.SetFocus() - self.gridAtoms.SelectBlock(self._row,0,self._row+len(atoms)-1,0) + self.gridAtoms.SelectBlock(self._row, 0, self._row + len(atoms) - 1, 0) self.gridAtoms.SetGridCursor(self._row, 0) dlg.Destroy() @@ -692,8 +783,7 @@ def onPopupDelete(self, event): return def onPopupSelect(self, event): - """Limit cell selection to specified atom selection string. - """ + """Limit cell selection to specified atom selection string.""" phasepanelutils.showSelectAtomsDialog(self) return @@ -710,6 +800,7 @@ def onPopupPaste(self, event): def onPopupSupercell(self, event): """Create a supercell with the supercell dialog.""" from diffpy.pdfgui.gui.supercelldialog import SupercellDialog + if self.structure is not None: dlg = SupercellDialog(self) if dlg.ShowModal() == wx.ID_OK: @@ -723,6 +814,7 @@ def onPopupSupercell(self, event): def onPopupSpaceGroup(self, event): """Create a supercell with the supercell dialog.""" from diffpy.pdfgui.gui.sgstructuredialog import SGStructureDialog + if self.structure is not None: indices = gridutils.getSelectionRows(self.gridAtoms) @@ -739,14 +831,14 @@ def onPopupSpaceGroup(self, event): dlg.Destroy() return + # end of class PhaseConfigurePanel # Local helpers -------------------------------------------------------------- + def _defaultNewAtom(): - """Create new atom instance with non-zero initial U. - """ + """Create new atom instance with non-zero initial U.""" uii = 0.003 - rv = Atom("C", [0.0, 0.0, 0.0], - U=[[uii, 0, 0], [0, uii, 0], [0, 0, uii]]) + rv = Atom("C", [0.0, 0.0, 0.0], U=[[uii, 0, 0], [0, uii, 0], [0, 0, uii]]) return rv diff --git a/src/diffpy/pdfgui/gui/phaseconstraintspanel.py b/src/diffpy/pdfgui/gui/phaseconstraintspanel.py index b0486a52..26f1f347 100644 --- a/src/diffpy/pdfgui/gui/phaseconstraintspanel.py +++ b/src/diffpy/pdfgui/gui/phaseconstraintspanel.py @@ -23,8 +23,7 @@ from diffpy.pdfgui.control.controlerrors import ControlValueError from diffpy.pdfgui.gui.pdfpanel import PDFPanel from diffpy.pdfgui.gui import tooltips -from diffpy.pdfgui.gui.wxextensions.autowidthlabelsgrid import \ - AutoWidthLabelsGrid +from diffpy.pdfgui.gui.wxextensions.autowidthlabelsgrid import AutoWidthLabelsGrid from diffpy.pdfgui.gui.wxextensions.textctrlutils import textCtrlAsGridCell from diffpy.pdfgui.gui.sgconstraindialog import SGConstrainDialog from diffpy.pdfgui.gui import phasepanelutils @@ -41,66 +40,104 @@ def __init__(self, *args, **kwds): sizerMain = wx.BoxSizer(wx.VERTICAL) - sizerPanelName = wx.StaticBoxSizer(wx.StaticBox(self, wx.ID_ANY, ""), wx.HORIZONTAL) + sizerPanelName = wx.StaticBoxSizer( + wx.StaticBox(self, wx.ID_ANY, ""), wx.HORIZONTAL + ) sizerMain.Add(sizerPanelName, 0, wx.EXPAND | wx.LEFT | wx.RIGHT, 5) self.labelPanelName = wx.StaticText(self, wx.ID_ANY, "Phase Constraints") - self.labelPanelName.SetFont(wx.Font(18, wx.FONTFAMILY_DEFAULT, wx.FONTSTYLE_NORMAL, wx.FONTWEIGHT_BOLD, 0, "")) - sizerPanelName.Add(self.labelPanelName, 0, wx.ALIGN_CENTER_VERTICAL | wx.LEFT | wx.RIGHT, 5) - - sizerLatticeParameters = wx.StaticBoxSizer(wx.StaticBox(self, wx.ID_ANY, ""), wx.HORIZONTAL) + self.labelPanelName.SetFont( + wx.Font( + 18, + wx.FONTFAMILY_DEFAULT, + wx.FONTSTYLE_NORMAL, + wx.FONTWEIGHT_BOLD, + 0, + "", + ) + ) + sizerPanelName.Add( + self.labelPanelName, 0, wx.ALIGN_CENTER_VERTICAL | wx.LEFT | wx.RIGHT, 5 + ) + + sizerLatticeParameters = wx.StaticBoxSizer( + wx.StaticBox(self, wx.ID_ANY, ""), wx.HORIZONTAL + ) sizerMain.Add(sizerLatticeParameters, 0, wx.EXPAND | wx.LEFT | wx.RIGHT, 5) grid_sizer_3 = wx.FlexGridSizer(2, 6, 0, 0) sizerLatticeParameters.Add(grid_sizer_3, 1, wx.EXPAND, 0) self.labelA = wx.StaticText(self, wx.ID_ANY, "a") - grid_sizer_3.Add(self.labelA, 0, wx.ALIGN_CENTER_VERTICAL | wx.ALIGN_RIGHT | wx.ALL, 5) + grid_sizer_3.Add( + self.labelA, 0, wx.ALIGN_CENTER_VERTICAL | wx.ALIGN_RIGHT | wx.ALL, 5 + ) self.textCtrlA = wx.TextCtrl(self, wx.ID_ANY, "", style=wx.TE_PROCESS_ENTER) grid_sizer_3.Add(self.textCtrlA, 0, wx.ALIGN_CENTER_VERTICAL | wx.ALL, 0) self.labelB = wx.StaticText(self, wx.ID_ANY, "b") - grid_sizer_3.Add(self.labelB, 0, wx.ALIGN_CENTER_VERTICAL | wx.ALIGN_RIGHT | wx.ALL, 5) + grid_sizer_3.Add( + self.labelB, 0, wx.ALIGN_CENTER_VERTICAL | wx.ALIGN_RIGHT | wx.ALL, 5 + ) self.textCtrlB = wx.TextCtrl(self, wx.ID_ANY, "", style=wx.TE_PROCESS_ENTER) grid_sizer_3.Add(self.textCtrlB, 0, wx.ALIGN_CENTER_VERTICAL | wx.ALL, 0) self.labelC = wx.StaticText(self, wx.ID_ANY, "c") - grid_sizer_3.Add(self.labelC, 0, wx.ALIGN_CENTER_VERTICAL | wx.ALIGN_RIGHT | wx.ALL, 5) + grid_sizer_3.Add( + self.labelC, 0, wx.ALIGN_CENTER_VERTICAL | wx.ALIGN_RIGHT | wx.ALL, 5 + ) self.textCtrlC = wx.TextCtrl(self, wx.ID_ANY, "", style=wx.TE_PROCESS_ENTER) grid_sizer_3.Add(self.textCtrlC, 0, wx.ALIGN_CENTER_VERTICAL | wx.ALL, 0) self.labelAlpha = wx.StaticText(self, wx.ID_ANY, "alpha") - grid_sizer_3.Add(self.labelAlpha, 0, wx.ALIGN_CENTER_VERTICAL | wx.ALIGN_RIGHT | wx.ALL, 5) + grid_sizer_3.Add( + self.labelAlpha, 0, wx.ALIGN_CENTER_VERTICAL | wx.ALIGN_RIGHT | wx.ALL, 5 + ) self.textCtrlAlpha = wx.TextCtrl(self, wx.ID_ANY, "", style=wx.TE_PROCESS_ENTER) grid_sizer_3.Add(self.textCtrlAlpha, 0, wx.ALIGN_CENTER_VERTICAL | wx.ALL, 0) self.labelBeta = wx.StaticText(self, wx.ID_ANY, "beta") - grid_sizer_3.Add(self.labelBeta, 0, wx.ALIGN_CENTER_VERTICAL | wx.ALIGN_RIGHT | wx.ALL, 5) + grid_sizer_3.Add( + self.labelBeta, 0, wx.ALIGN_CENTER_VERTICAL | wx.ALIGN_RIGHT | wx.ALL, 5 + ) self.textCtrlBeta = wx.TextCtrl(self, wx.ID_ANY, "", style=wx.TE_PROCESS_ENTER) grid_sizer_3.Add(self.textCtrlBeta, 0, wx.ALIGN_CENTER_VERTICAL | wx.ALL, 0) self.labelGamma = wx.StaticText(self, wx.ID_ANY, "gamma") - grid_sizer_3.Add(self.labelGamma, 0, wx.ALIGN_CENTER_VERTICAL | wx.ALIGN_RIGHT | wx.ALL, 5) + grid_sizer_3.Add( + self.labelGamma, 0, wx.ALIGN_CENTER_VERTICAL | wx.ALIGN_RIGHT | wx.ALL, 5 + ) self.textCtrlGamma = wx.TextCtrl(self, wx.ID_ANY, "", style=wx.TE_PROCESS_ENTER) grid_sizer_3.Add(self.textCtrlGamma, 0, wx.ALIGN_CENTER_VERTICAL | wx.ALL, 0) - sizerAdditionalParameters = wx.StaticBoxSizer(wx.StaticBox(self, wx.ID_ANY, ""), wx.HORIZONTAL) + sizerAdditionalParameters = wx.StaticBoxSizer( + wx.StaticBox(self, wx.ID_ANY, ""), wx.HORIZONTAL + ) sizerMain.Add(sizerAdditionalParameters, 0, wx.EXPAND | wx.LEFT | wx.RIGHT, 5) grid_sizer_4 = wx.FlexGridSizer(3, 6, 0, 0) sizerAdditionalParameters.Add(grid_sizer_4, 1, wx.EXPAND, 0) self.labelScaleFactor = wx.StaticText(self, wx.ID_ANY, "Scale Factor") - grid_sizer_4.Add(self.labelScaleFactor, 0, wx.ALIGN_CENTER_VERTICAL | wx.ALIGN_RIGHT | wx.ALL, 5) - - self.textCtrlScaleFactor = wx.TextCtrl(self, wx.ID_ANY, "", style=wx.TE_PROCESS_ENTER) - grid_sizer_4.Add(self.textCtrlScaleFactor, 0, wx.ALIGN_CENTER_VERTICAL | wx.ALL, 0) + grid_sizer_4.Add( + self.labelScaleFactor, + 0, + wx.ALIGN_CENTER_VERTICAL | wx.ALIGN_RIGHT | wx.ALL, + 5, + ) + + self.textCtrlScaleFactor = wx.TextCtrl( + self, wx.ID_ANY, "", style=wx.TE_PROCESS_ENTER + ) + grid_sizer_4.Add( + self.textCtrlScaleFactor, 0, wx.ALIGN_CENTER_VERTICAL | wx.ALL, 0 + ) grid_sizer_4.Add((20, 10), 0, 0, 0) @@ -111,39 +148,68 @@ def __init__(self, *args, **kwds): grid_sizer_4.Add((20, 10), 0, 0, 0) self.labelDelta1 = wx.StaticText(self, wx.ID_ANY, "delta1") - grid_sizer_4.Add(self.labelDelta1, 0, wx.ALIGN_CENTER_VERTICAL | wx.ALIGN_RIGHT | wx.ALL, 5) + grid_sizer_4.Add( + self.labelDelta1, 0, wx.ALIGN_CENTER_VERTICAL | wx.ALIGN_RIGHT | wx.ALL, 5 + ) - self.textCtrlDelta1 = wx.TextCtrl(self, wx.ID_ANY, "", style=wx.TE_PROCESS_ENTER) + self.textCtrlDelta1 = wx.TextCtrl( + self, wx.ID_ANY, "", style=wx.TE_PROCESS_ENTER + ) grid_sizer_4.Add(self.textCtrlDelta1, 0, wx.ALIGN_CENTER_VERTICAL | wx.ALL, 0) self.labelDelta2 = wx.StaticText(self, wx.ID_ANY, "delta2") - grid_sizer_4.Add(self.labelDelta2, 0, wx.ALIGN_CENTER_VERTICAL | wx.ALIGN_RIGHT | wx.ALL, 5) + grid_sizer_4.Add( + self.labelDelta2, 0, wx.ALIGN_CENTER_VERTICAL | wx.ALIGN_RIGHT | wx.ALL, 5 + ) - self.textCtrlDelta2 = wx.TextCtrl(self, wx.ID_ANY, "", style=wx.TE_PROCESS_ENTER) + self.textCtrlDelta2 = wx.TextCtrl( + self, wx.ID_ANY, "", style=wx.TE_PROCESS_ENTER + ) grid_sizer_4.Add(self.textCtrlDelta2, 0, wx.ALIGN_CENTER_VERTICAL | wx.ALL, 0) self.labelSpdiameter = wx.StaticText(self, wx.ID_ANY, "spdiameter") - grid_sizer_4.Add(self.labelSpdiameter, 0, wx.ALIGN_CENTER_VERTICAL | wx.ALIGN_RIGHT | wx.ALL, 5) - - self.textCtrlSpdiameter = wx.TextCtrl(self, wx.ID_ANY, "", style=wx.TE_PROCESS_ENTER) - grid_sizer_4.Add(self.textCtrlSpdiameter, 0, wx.ALIGN_CENTER_VERTICAL | wx.ALL, 0) + grid_sizer_4.Add( + self.labelSpdiameter, + 0, + wx.ALIGN_CENTER_VERTICAL | wx.ALIGN_RIGHT | wx.ALL, + 5, + ) + + self.textCtrlSpdiameter = wx.TextCtrl( + self, wx.ID_ANY, "", style=wx.TE_PROCESS_ENTER + ) + grid_sizer_4.Add( + self.textCtrlSpdiameter, 0, wx.ALIGN_CENTER_VERTICAL | wx.ALL, 0 + ) self.labelSratio = wx.StaticText(self, wx.ID_ANY, "sratio") - grid_sizer_4.Add(self.labelSratio, 0, wx.ALIGN_CENTER_VERTICAL | wx.ALIGN_RIGHT | wx.ALL, 5) + grid_sizer_4.Add( + self.labelSratio, 0, wx.ALIGN_CENTER_VERTICAL | wx.ALIGN_RIGHT | wx.ALL, 5 + ) - self.textCtrlSratio = wx.TextCtrl(self, wx.ID_ANY, "", style=wx.TE_PROCESS_ENTER) + self.textCtrlSratio = wx.TextCtrl( + self, wx.ID_ANY, "", style=wx.TE_PROCESS_ENTER + ) grid_sizer_4.Add(self.textCtrlSratio, 0, wx.ALIGN_CENTER_VERTICAL | wx.ALL, 0) self.labelRcut = wx.StaticText(self, wx.ID_ANY, "rcut") - grid_sizer_4.Add(self.labelRcut, 0, wx.ALIGN_CENTER_VERTICAL | wx.ALIGN_RIGHT | wx.ALL, 5) + grid_sizer_4.Add( + self.labelRcut, 0, wx.ALIGN_CENTER_VERTICAL | wx.ALIGN_RIGHT | wx.ALL, 5 + ) - self.textCtrlRcut = wx.TextCtrl(self, wx.ID_ANY, "", style=wx.TE_PROCESS_ENTER | wx.TE_READONLY) + self.textCtrlRcut = wx.TextCtrl( + self, wx.ID_ANY, "", style=wx.TE_PROCESS_ENTER | wx.TE_READONLY + ) grid_sizer_4.Add(self.textCtrlRcut, 0, wx.ALIGN_CENTER_VERTICAL | wx.ALL, 0) self.labelStepcut = wx.StaticText(self, wx.ID_ANY, "stepcut") - grid_sizer_4.Add(self.labelStepcut, 0, wx.ALIGN_CENTER_VERTICAL | wx.ALIGN_RIGHT | wx.ALL, 5) + grid_sizer_4.Add( + self.labelStepcut, 0, wx.ALIGN_CENTER_VERTICAL | wx.ALIGN_RIGHT | wx.ALL, 5 + ) - self.textCtrlStepcut = wx.TextCtrl(self, wx.ID_ANY, "", style=wx.TE_PROCESS_ENTER | wx.TE_READONLY) + self.textCtrlStepcut = wx.TextCtrl( + self, wx.ID_ANY, "", style=wx.TE_PROCESS_ENTER | wx.TE_READONLY + ) grid_sizer_4.Add(self.textCtrlStepcut, 0, wx.ALIGN_CENTER_VERTICAL | wx.ALL, 0) sizerAtoms = wx.StaticBoxSizer(wx.StaticBox(self, wx.ID_ANY, ""), wx.VERTICAL) @@ -155,7 +221,9 @@ def __init__(self, *args, **kwds): self.labelIncludedPairs = wx.StaticText(self, wx.ID_ANY, "Included Pairs") sizer_1.Add(self.labelIncludedPairs, 0, wx.ALIGN_CENTER_VERTICAL | wx.ALL, 5) - self.textCtrlIncludedPairs = wx.TextCtrl(self, wx.ID_ANY, "all-all", style=wx.TE_READONLY) + self.textCtrlIncludedPairs = wx.TextCtrl( + self, wx.ID_ANY, "all-all", style=wx.TE_READONLY + ) self.textCtrlIncludedPairs.SetMinSize((240, 25)) sizer_1.Add(self.textCtrlIncludedPairs, 0, wx.ALL, 5) @@ -181,9 +249,15 @@ def __init__(self, *args, **kwds): self.Layout() self.Bind(wx.grid.EVT_GRID_CMD_CELL_CHANGED, self.onCellChange, self.gridAtoms) - self.Bind(wx.grid.EVT_GRID_CMD_CELL_RIGHT_CLICK, self.onCellRightClick, self.gridAtoms) + self.Bind( + wx.grid.EVT_GRID_CMD_CELL_RIGHT_CLICK, self.onCellRightClick, self.gridAtoms + ) self.Bind(wx.grid.EVT_GRID_CMD_EDITOR_SHOWN, self.onEditorShown, self.gridAtoms) - self.Bind(wx.grid.EVT_GRID_CMD_LABEL_RIGHT_CLICK, self.onLabelRightClick, self.gridAtoms) + self.Bind( + wx.grid.EVT_GRID_CMD_LABEL_RIGHT_CLICK, + self.onLabelRightClick, + self.gridAtoms, + ) # end wxGlade self.__customProperties() @@ -195,10 +269,19 @@ def __customProperties(self): self.structure = None self.constraints = {} self.results = None - self._textctrls = ['textCtrlA', 'textCtrlB', 'textCtrlC', - 'textCtrlAlpha', 'textCtrlBeta', 'textCtrlGamma', - 'textCtrlScaleFactor', 'textCtrlDelta1', 'textCtrlDelta2', - 'textCtrlSratio', 'textCtrlSpdiameter'] + self._textctrls = [ + "textCtrlA", + "textCtrlB", + "textCtrlC", + "textCtrlAlpha", + "textCtrlBeta", + "textCtrlGamma", + "textCtrlScaleFactor", + "textCtrlDelta1", + "textCtrlDelta2", + "textCtrlSratio", + "textCtrlSpdiameter", + ] self._row = 0 self._col = 0 self._focusedText = None @@ -210,12 +293,32 @@ def __customProperties(self): self.__dict__[widget].Bind(wx.EVT_KEY_DOWN, self.onTextCtrlKey) # set up grid - self.lAtomConstraints = ['x','y','z', - 'u11','u22','u33','u12','u13','u23','occ'] + self.lAtomConstraints = [ + "x", + "y", + "z", + "u11", + "u22", + "u33", + "u12", + "u13", + "u23", + "occ", + ] # pdffit internal naming self.lConstraints = [ - 'lat(1)', 'lat(2)', 'lat(3)', 'lat(4)', 'lat(5)', 'lat(6)', - 'pscale', 'delta1', 'delta2', 'sratio', 'spdiameter'] + "lat(1)", + "lat(2)", + "lat(3)", + "lat(4)", + "lat(5)", + "lat(6)", + "pscale", + "delta1", + "delta2", + "sratio", + "spdiameter", + ] textCtrlIds = [getattr(self, n).GetId() for n in self._textctrls] self._id2varname = dict(zip(textCtrlIds, self.lConstraints)) @@ -268,9 +371,9 @@ def refresh(self): self.gridAtoms.BeginBatch() # make sure grid has correct number of rows if natoms > nrows: - self.gridAtoms.InsertRows(numRows = natoms - nrows) + self.gridAtoms.InsertRows(numRows=natoms - nrows) elif natoms < nrows: - self.gridAtoms.DeleteRows(numRows = nrows - natoms) + self.gridAtoms.DeleteRows(numRows=nrows - natoms) # start with clean grid self.gridAtoms.ClearGrid() @@ -280,22 +383,26 @@ def refresh(self): self.gridAtoms.SetCellValue(row, 0, atom.element) # update constraints - bareAtomVarColumn = dict( zip(self.lAtomConstraints, - range(1, 1 + len(self.lAtomConstraints))) ) - avpat = re.compile(r'(\w+)\((\d+)\)$') + bareAtomVarColumn = dict( + zip(self.lAtomConstraints, range(1, 1 + len(self.lAtomConstraints))) + ) + avpat = re.compile(r"(\w+)\((\d+)\)$") for var, con in self.constraints.items(): m = avpat.match(var) - if not m: continue + if not m: + continue barevar = m.group(1) - if not barevar in bareAtomVarColumn: continue + if not barevar in bareAtomVarColumn: + continue column = bareAtomVarColumn[barevar] row = int(m.group(2)) - 1 if not 0 <= row < natoms: emsg = "Invalid variable index for %r" % var raise ControlValueError(emsg) self.gridAtoms.SetCellValue(row, column, con.formula) - barevar = re.sub(r'\(\d+\)$', '', var) - if not barevar in bareAtomVarColumn: continue + barevar = re.sub(r"\(\d+\)$", "", var) + if not barevar in bareAtomVarColumn: + continue self.gridAtoms.AutosizeLabels() self.gridAtoms.AutoSizeColumns() @@ -306,7 +413,7 @@ def refresh(self): return def refreshTextCtrls(self): - """Refreshes the TextCtrls. """ + """Refreshes the TextCtrls.""" for widget, var in zip(self._textctrls, self.lConstraints): wobj = getattr(self, widget) @@ -320,7 +427,6 @@ def refreshTextCtrls(self): self.textCtrlIncludedPairs.SetValue(pairs) return - def applyTextCtrlChange(self, id, value): """Update a structure according to a change in a TextCtrl. @@ -348,7 +454,7 @@ def applyCellChange(self, i, j, value): somehow invalid. """ self.mainFrame.needsSave() - key = self.lAtomConstraints[j-1] + '({})'.format(i + 1) + key = self.lAtomConstraints[j - 1] + "({})".format(i + 1) formula = value.strip() if formula != "": self.constraints[key] = Constraint(formula) @@ -358,7 +464,6 @@ def applyCellChange(self, i, j, value): return "" return - ########################################################################## # Event Handlers @@ -372,7 +477,8 @@ def onSetFocus(self, event): def onKillFocus(self, event): """Check value of TextCtrl and update structure if necessary.""" event.Skip() - if not self.mainFrame: return + if not self.mainFrame: + return textctrl = event.GetEventObject() value = textctrl.GetValue() if value != self._focusedText: @@ -383,7 +489,9 @@ def onKillFocus(self, event): return # Grid Events - def onLabelRightClick(self, event): # wxGlade: PhaseConstraintsPanel. + def onLabelRightClick( + self, event + ): # wxGlade: PhaseConstraintsPanel. """Bring up right-click menu.""" if self.structure is not None: dx = dy = 0 @@ -394,12 +502,15 @@ def onLabelRightClick(self, event): # wxGlade: PhaseConstraintsPanel. + def onCellRightClick(self, event): # wxGlade: PhaseConstraintsPanel. """Bring up right-click menu.""" self._row = event.GetRow() self._col = event.GetCol() @@ -409,23 +520,23 @@ def onCellRightClick(self, event): # wxGlade: PhaseConstraintsPanel. + def onEditorShown(self, event): # wxGlade: PhaseConstraintsPanel. """Capture the focused text when the grid editor is shown.""" i = event.GetRow() j = event.GetCol() - self._focusedText = self.gridAtoms.GetCellValue(i,j) + self._focusedText = self.gridAtoms.GetCellValue(i, j) self._selectedCells = gridutils.getSelectedCells(self.gridAtoms) return - def onCellChange(self, event): # wxGlade: PhaseConstraintsPanel. + def onCellChange(self, event): # wxGlade: PhaseConstraintsPanel. """Update focused and selected text when a cell changes.""" # NOTE: be careful with refresh(). It calls Grid.AutoSizeColumns, which # creates a EVT_GRID_CMD_CELL_CHANGED event, which causes a recursion @@ -433,11 +544,11 @@ def onCellChange(self, event): # wxGlade: PhaseConstraintsPanel. i = event.GetRow() j = event.GetCol() - value = self.gridAtoms.GetCellValue(i,j) - while (i,j) in self._selectedCells: - self._selectedCells.remove((i,j)) + value = self.gridAtoms.GetCellValue(i, j) + while (i, j) in self._selectedCells: + self._selectedCells.remove((i, j)) # We need the edited cell to be at the front of the list - self._selectedCells.insert(0,(i,j)) + self._selectedCells.insert(0, (i, j)) self.fillCells(value) self._focusedText = None return @@ -450,30 +561,29 @@ def fillCells(self, value): This uses the member variable _selectedCells, a list of (i,j) tuples for the selected cells. """ - for (i,j) in self._selectedCells: - if not self.gridAtoms.IsReadOnly(i,j): + for (i, j) in self._selectedCells: + if not self.gridAtoms.IsReadOnly(i, j): # Get the last valid text from the cell. For the cell that triggered # this method, that is the _focusedText, for other cells it is the # value returned by GetCellValue oldvalue = self._focusedText if oldvalue is None: - oldvalue = self.gridAtoms.GetCellValue(i,j) + oldvalue = self.gridAtoms.GetCellValue(i, j) self._focusedText = None - newvalue = self.applyCellChange(i,j, value) - #print i, j, value, oldvalue, newvalue + newvalue = self.applyCellChange(i, j, value) + # print i, j, value, oldvalue, newvalue if newvalue is None: # Get out of here. If the value is invalid, it won't be valid # for any cells. newvalue = oldvalue - self.gridAtoms.SetCellValue(i,j,str(newvalue)) + self.gridAtoms.SetCellValue(i, j, str(newvalue)) break else: - self.gridAtoms.SetCellValue(i,j,str(newvalue)) + self.gridAtoms.SetCellValue(i, j, str(newvalue)) gridutils.quickResizeColumns(self.gridAtoms, self._selectedCells) return - def onKey(self, event): """Catch key events in the panel.""" key = event.GetKeyCode() @@ -482,12 +592,11 @@ def onKey(self, event): if event.ControlDown() and key == 65: rows = self.gridAtoms.GetNumberRows() cols = self.gridAtoms.GetNumberCols() - self.gridAtoms.SelectBlock(0,0,rows,cols) + self.gridAtoms.SelectBlock(0, 0, rows, cols) # context menu key elif key == wx.WXK_MENU: - self.popupMenu(self.gridAtoms, - event.GetPosition().x, event.GetPosition().y) + self.popupMenu(self.gridAtoms, event.GetPosition().x, event.GetPosition().y) # Vim-like search for atom selection elif key == 47: @@ -501,12 +610,12 @@ def onKey(self, event): # Can't get these to work. Maybe later. ## Copy - Ctrl+C / Ctrl+Insert - #if event.ControlDown() and (key == 67 or key == wx.WXK_INSERT): + # if event.ControlDown() and (key == 67 or key == wx.WXK_INSERT): # if phasepanelutils.canCopySelectedCells(self): # phasepanelutils.copySelectedCells(self) ## Paste - Ctrl+V / Shift+Insert - #if (event.ControlDown() and key == 86) or\ + # if (event.ControlDown() and key == 86) or\ # (event.ShiftDown() and key == wx.WXK_INSERT): # if phasepanelutils.canPasteIntoCells(self): # phasepanelutils.pasteIntoCells(self) @@ -550,7 +659,7 @@ def popupMenu(self, window, x, y): # Disable some items if there are no atoms selected indices = gridutils.getSelectionRows(self.gridAtoms) if not indices: - menu.Enable(self.spaceGroupID, False); + menu.Enable(self.spaceGroupID, False) # Check for copy/paste if not phasepanelutils.canCopySelectedCells(self): @@ -560,7 +669,7 @@ def popupMenu(self, window, x, y): # Popup the menu. If an item is selected then its handler # will be called before PopupMenu returns. - window.PopupMenu(menu, wx.Point(x,y)) + window.PopupMenu(menu, wx.Point(x, y)) menu.Destroy() return @@ -579,16 +688,16 @@ def onPopupSpaceGroup(self, event): offset = dlg.getOffset() posflag = dlg.getPosFlag() tempflag = dlg.getTempFlag() - self.structure.applySymmetryConstraints(spcgrp, - indices, posflag, tempflag, offset) + self.structure.applySymmetryConstraints( + spcgrp, indices, posflag, tempflag, offset + ) self.refresh() dlg.Destroy() self.mainFrame.needsSave() return def onPopupSelect(self, event): - """Limit cell selection to specified atom selection string. - """ + """Limit cell selection to specified atom selection string.""" phasepanelutils.showSelectAtomsDialog(self) return @@ -602,4 +711,5 @@ def onPopupPaste(self, event): phasepanelutils.pasteIntoCells(self) return + # end of class PhaseConstraintsPanel diff --git a/src/diffpy/pdfgui/gui/phasenotebookpanel.py b/src/diffpy/pdfgui/gui/phasenotebookpanel.py index fa6de8e5..9c303135 100644 --- a/src/diffpy/pdfgui/gui/phasenotebookpanel.py +++ b/src/diffpy/pdfgui/gui/phasenotebookpanel.py @@ -30,50 +30,56 @@ from diffpy.pdfgui.gui.phaseresultspanel import PhaseResultsPanel - class PhaseNotebookPanel(wx.Panel, PDFPanel): def __init__(self, *args, **kwds): PDFPanel.__init__(self) kwds["style"] = wx.TAB_TRAVERSAL wx.Panel.__init__(self, *args, **kwds) self.notebook_phase = wx.Notebook(self, -1, style=0) - self.notebook_phase_pane_Configure = PhaseConfigurePanel(self.notebook_phase, -1) - self.notebook_phase_pane_Constraints = PhaseConstraintsPanel(self.notebook_phase, -1) - self.notebook_phase_pane_Results = PhaseResultsPanel(self.notebook_phase, -1) + self.notebook_phase_pane_Configure = PhaseConfigurePanel( + self.notebook_phase, -1 + ) + self.notebook_phase_pane_Constraints = PhaseConstraintsPanel( + self.notebook_phase, -1 + ) + self.notebook_phase_pane_Results = PhaseResultsPanel(self.notebook_phase, -1) self.__set_properties() self.__do_layout() - self.notebook_phase.Bind(wx.EVT_NOTEBOOK_PAGE_CHANGED, self.onNotebookPageChanged ) - self.notebook_phase.Bind(wx.EVT_NOTEBOOK_PAGE_CHANGING, self.onNotebookPageChanging ) + self.notebook_phase.Bind( + wx.EVT_NOTEBOOK_PAGE_CHANGED, self.onNotebookPageChanged + ) + self.notebook_phase.Bind( + wx.EVT_NOTEBOOK_PAGE_CHANGING, self.onNotebookPageChanging + ) self.configuration = None - self.constraints = {} - self.results = None - self.mainFrame = None - self.focusedId = 0 - + self.constraints = {} + self.results = None + self.mainFrame = None + self.focusedId = 0 def __set_properties(self): pass - def __do_layout(self): sizer_1 = wx.BoxSizer(wx.HORIZONTAL) - self.notebook_phase.AddPage(self.notebook_phase_pane_Configure, "Configure") + self.notebook_phase.AddPage(self.notebook_phase_pane_Configure, "Configure") self.notebook_phase.AddPage(self.notebook_phase_pane_Constraints, "Constraints") - self.notebook_phase.AddPage(self.notebook_phase_pane_Results, "Results") + self.notebook_phase.AddPage(self.notebook_phase_pane_Results, "Results") sizer_1.Add(self.notebook_phase, 1, wx.EXPAND, 0) self.SetAutoLayout(True) self.SetSizer(sizer_1) sizer_1.Fit(self) sizer_1.SetSizeHints(self) - def refresh(self): """Refreshes the currently shown panel.""" - if self.mainFrame.quitting: return - if self.focusedId == -1: return + if self.mainFrame.quitting: + return + if self.focusedId == -1: + return panel = self.notebook_phase.GetPage(self.focusedId) @@ -102,7 +108,7 @@ def onNotebookPageChanged(self, event): return # Overloaded from Panel. - def Enable(self, enable = True): + def Enable(self, enable=True): """Keep the notebook enabled, just not the panels.""" self.notebook_phase_pane_Configure.Enable(enable) self.notebook_phase_pane_Constraints.Enable(enable) diff --git a/src/diffpy/pdfgui/gui/phasepanelutils.py b/src/diffpy/pdfgui/gui/phasepanelutils.py index 9f79327a..00d4d941 100644 --- a/src/diffpy/pdfgui/gui/phasepanelutils.py +++ b/src/diffpy/pdfgui/gui/phasepanelutils.py @@ -22,15 +22,17 @@ clipcells = [] # String describing what atoms should be selected. -selected_atoms = '' +selected_atoms = "" + def float2str(x): """compact string representation of float""" s = "%g" % x - if s.find('.') == -1 and s.find('e') == -1: + if s.find(".") == -1 and s.find("e") == -1: s = s + ".0" return s + def refreshTextCtrls(panel): """Refreshes the TextCtrls on the panel. @@ -77,22 +79,18 @@ def refreshTextCtrls(panel): panel.textCtrlAlpha.SetValue(float2str(panel.structure.lattice.alpha)) panel.textCtrlBeta.SetValue(float2str(panel.structure.lattice.beta)) panel.textCtrlGamma.SetValue(float2str(panel.structure.lattice.gamma)) - panel.textCtrlScaleFactor.SetValue( - float2str(panel.structure.pdffit['scale'])) - panel.textCtrlDelta1.SetValue( - float2str(panel.structure.pdffit['delta1'])) - panel.textCtrlDelta2.SetValue( - float2str(panel.structure.pdffit['delta2'])) - panel.textCtrlSratio.SetValue( - float2str(panel.structure.pdffit['sratio'])) - panel.textCtrlRcut.SetValue( - float2str(panel.structure.pdffit['rcut'])) - panel.textCtrlStepcut.SetValue( - float2str(panel.structure.pdffit['stepcut'])) + panel.textCtrlScaleFactor.SetValue(float2str(panel.structure.pdffit["scale"])) + panel.textCtrlDelta1.SetValue(float2str(panel.structure.pdffit["delta1"])) + panel.textCtrlDelta2.SetValue(float2str(panel.structure.pdffit["delta2"])) + panel.textCtrlSratio.SetValue(float2str(panel.structure.pdffit["sratio"])) + panel.textCtrlRcut.SetValue(float2str(panel.structure.pdffit["rcut"])) + panel.textCtrlStepcut.SetValue(float2str(panel.structure.pdffit["stepcut"])) panel.textCtrlSpdiameter.SetValue( - float2str(panel.structure.pdffit['spdiameter'])) + float2str(panel.structure.pdffit["spdiameter"]) + ) return + def refreshGrid(panel): """Refreshes grid on the panel. @@ -105,7 +103,7 @@ def refreshGrid(panel): # remove all rows from grid panel.gridAtoms.BeginBatch() if panel.gridAtoms.GetNumberRows() != 0: - panel.gridAtoms.DeleteRows( numRows = panel.gridAtoms.GetNumberRows() ) + panel.gridAtoms.DeleteRows(numRows=panel.gridAtoms.GetNumberRows()) panel.gridAtoms.EndBatch() else: @@ -129,22 +127,22 @@ def refreshGrid(panel): natoms = len(panel.structure) nrows = panel.gridAtoms.GetNumberRows() if natoms > nrows: - panel.gridAtoms.InsertRows(numRows = natoms - nrows) + panel.gridAtoms.InsertRows(numRows=natoms - nrows) elif natoms < nrows: - panel.gridAtoms.DeleteRows(numRows = nrows - natoms) + panel.gridAtoms.DeleteRows(numRows=nrows - natoms) panel.gridAtoms.ClearGrid() for i, atom in enumerate(panel.structure): - panel.gridAtoms.SetCellValue(i,0, str(atom.element)) # element - panel.gridAtoms.SetCellValue(i,1, float2str(atom.xyz[0])) # x - panel.gridAtoms.SetCellValue(i,2, float2str(atom.xyz[1])) # y - panel.gridAtoms.SetCellValue(i,3, float2str(atom.xyz[2])) # z - panel.gridAtoms.SetCellValue(i,4, float2str(atom.U[0,0])) # U(1,1) - panel.gridAtoms.SetCellValue(i,5, float2str(atom.U[1,1])) # U(2,2) - panel.gridAtoms.SetCellValue(i,6, float2str(atom.U[2,2])) # U(3,3) - panel.gridAtoms.SetCellValue(i,7, float2str(atom.U[0,1])) # U(1,2) - panel.gridAtoms.SetCellValue(i,8, float2str(atom.U[0,2])) # U(1,3) - panel.gridAtoms.SetCellValue(i,9, float2str(atom.U[1,2])) # U(2,3) - panel.gridAtoms.SetCellValue(i,10,float2str(atom.occupancy)) # occupancy + panel.gridAtoms.SetCellValue(i, 0, str(atom.element)) # element + panel.gridAtoms.SetCellValue(i, 1, float2str(atom.xyz[0])) # x + panel.gridAtoms.SetCellValue(i, 2, float2str(atom.xyz[1])) # y + panel.gridAtoms.SetCellValue(i, 3, float2str(atom.xyz[2])) # z + panel.gridAtoms.SetCellValue(i, 4, float2str(atom.U[0, 0])) # U(1,1) + panel.gridAtoms.SetCellValue(i, 5, float2str(atom.U[1, 1])) # U(2,2) + panel.gridAtoms.SetCellValue(i, 6, float2str(atom.U[2, 2])) # U(3,3) + panel.gridAtoms.SetCellValue(i, 7, float2str(atom.U[0, 1])) # U(1,2) + panel.gridAtoms.SetCellValue(i, 8, float2str(atom.U[0, 2])) # U(1,3) + panel.gridAtoms.SetCellValue(i, 9, float2str(atom.U[1, 2])) # U(2,3) + panel.gridAtoms.SetCellValue(i, 10, float2str(atom.occupancy)) # occupancy panel.gridAtoms.AutosizeLabels() panel.gridAtoms.AutoSizeColumns() @@ -153,8 +151,10 @@ def refreshGrid(panel): panel.gridAtoms.AdjustScrollbars() return + # Utility functions + def showSelectAtomsDialog(panel): """Extend or limit selection to a string atom selection. @@ -163,11 +163,14 @@ def showSelectAtomsDialog(panel): No return value. """ # do nothing for non-existant or empty structure - if not panel.structure: return - msg = '\n'.join([ - 'Specify index, symbol or "all", use "!" to subtract selection.', - 'Examples: "Na", "1:4, 6, 9:10", "all, !Na".', - ]) + if not panel.structure: + return + msg = "\n".join( + [ + 'Specify index, symbol or "all", use "!" to subtract selection.', + 'Examples: "Na", "1:4, 6, 9:10", "all, !Na".', + ] + ) global selected_atoms dlg = wx.TextEntryDialog(panel, msg, "Select Atoms", selected_atoms) if dlg.ShowModal() == wx.ID_OK: @@ -179,6 +182,7 @@ def showSelectAtomsDialog(panel): dlg.Destroy() return + def canCopySelectedCells(panel): """Check to see if we can copy selected cells. @@ -194,6 +198,7 @@ def canCopySelectedCells(panel): numsel = len(topleft) + len(individuals) return numsel == 1 + def canPasteIntoCells(panel): """Check if clipboard contents are formatted for grid insertion. @@ -203,7 +208,8 @@ def canPasteIntoCells(panel): individuals = grid.GetSelectedCells() topleft = grid.GetSelectionBlockTopLeft() - if len(individuals) + len(topleft) != 1: return False + if len(individuals) + len(topleft) != 1: + return False # Get the text if not wx.TheClipboard.IsSupported(wx.DataFormat(wx.DF_TEXT)): @@ -212,21 +218,23 @@ def canPasteIntoCells(panel): textdata = wx.TextDataObject() if not wx.TheClipboard.IsOpened(): opened = wx.TheClipboard.Open() - if not opened: return False + if not opened: + return False success = wx.TheClipboard.GetData(textdata) wx.TheClipboard.Close() - if not success: return False + if not success: + return False copytext = textdata.GetText() # Remove any trailing newline - copytext = copytext.rstrip('\n') + copytext = copytext.rstrip("\n") # Make sure it is of the appropriate format try: - rowlist = copytext.split('\n') + rowlist = copytext.split("\n") # Strip any trailing tabs - rowlist = [r.rstrip('\t') for r in rowlist] - celllist = [r.split('\t') for r in rowlist] + rowlist = [r.rstrip("\t") for r in rowlist] + celllist = [r.split("\t") for r in rowlist] except: return False @@ -234,13 +242,16 @@ def canPasteIntoCells(panel): return False ncol = len(celllist[0]) for row in celllist: - if len(row) != ncol: return False - if ncol == 0: return False + if len(row) != ncol: + return False + if ncol == 0: + return False global clipcells clipcells = celllist return True + def copySelectedCells(panel): """Copy block of selected cells or individual cell into clipboard. @@ -267,21 +278,23 @@ def copySelectedCells(panel): rbr = bottomright[0][0] cbr = bottomright[0][1] - for row in range(rtl, rbr+1): - for col in range(ctl, cbr+1): - copytext += str(grid.GetCellValue(row,col)) - copytext += '\t' - copytext += '\n' + for row in range(rtl, rbr + 1): + for col in range(ctl, cbr + 1): + copytext += str(grid.GetCellValue(row, col)) + copytext += "\t" + copytext += "\n" # Place the copytext into the clipboard if not wx.TheClipboard.IsOpened(): opened = wx.TheClipboard.Open() - if not opened: raise IOError("Cannot open the clipboard.") + if not opened: + raise IOError("Cannot open the clipboard.") textdata = wx.TextDataObject(copytext) wx.TheClipboard.SetData(textdata) wx.TheClipboard.Close() return + def pasteIntoCells(panel): """Paste clipboard contents into cells. @@ -289,8 +302,10 @@ def pasteIntoCells(panel): clipboard text for pasting. """ # Double check the clipcells - if len(clipcells) == 0: return - if len(clipcells[0]) == 0: return + if len(clipcells) == 0: + return + if len(clipcells[0]) == 0: + return grid = panel.gridAtoms individuals = grid.GetSelectedCells() @@ -311,24 +326,28 @@ def pasteIntoCells(panel): cbr = min(ncols, ctl + len(clipcells[0])) - 1 selections = [] - for row in range(rtl, rbr+1): - for col in range(ctl, cbr+1): + for row in range(rtl, rbr + 1): + for col in range(ctl, cbr + 1): if not grid.IsReadOnly(row, col): oldvalue = panel.gridAtoms.GetCellValue(row, col) - newvalue = panel.applyCellChange(row, col, clipcells[row-rtl][col-ctl]) - if newvalue is None: newvalue = oldvalue - panel.gridAtoms.SetCellValue(row,col,str(newvalue)) - selections.append((row,col)) + newvalue = panel.applyCellChange( + row, col, clipcells[row - rtl][col - ctl] + ) + if newvalue is None: + newvalue = oldvalue + panel.gridAtoms.SetCellValue(row, col, str(newvalue)) + selections.append((row, col)) gridutils.quickResizeColumns(panel.gridAtoms, selections) # Clear the grid and select the inserted entries grid.ClearSelection() - #panel.refresh() - for row in range(rtl, rbr+1): - for col in range(ctl, cbr+1): + # panel.refresh() + for row in range(rtl, rbr + 1): + for col in range(ctl, cbr + 1): if not grid.IsReadOnly(row, col): - grid.SelectBlock(row,col,row,col,True) + grid.SelectBlock(row, col, row, col, True) return + # End of file diff --git a/src/diffpy/pdfgui/gui/phaseresultspanel.py b/src/diffpy/pdfgui/gui/phaseresultspanel.py index ba805991..7b97fa29 100644 --- a/src/diffpy/pdfgui/gui/phaseresultspanel.py +++ b/src/diffpy/pdfgui/gui/phaseresultspanel.py @@ -22,11 +22,12 @@ from diffpy.pdfgui.gui.pdfpanel import PDFPanel from diffpy.pdfgui.gui import tooltips from diffpy.pdfgui.gui import phasepanelutils -from diffpy.pdfgui.gui.wxextensions.autowidthlabelsgrid import \ - AutoWidthLabelsGrid +from diffpy.pdfgui.gui.wxextensions.autowidthlabelsgrid import AutoWidthLabelsGrid + class PhaseResultsPanel(wx.Panel, PDFPanel): """GUI Panel, holds phase (structure) related constraints.""" + def __init__(self, *args, **kwds): PDFPanel.__init__(self) # begin wxGlade: PhaseResultsPanel.__init__ @@ -35,66 +36,104 @@ def __init__(self, *args, **kwds): sizerMain = wx.BoxSizer(wx.VERTICAL) - sizerPanelName = wx.StaticBoxSizer(wx.StaticBox(self, wx.ID_ANY, ""), wx.HORIZONTAL) + sizerPanelName = wx.StaticBoxSizer( + wx.StaticBox(self, wx.ID_ANY, ""), wx.HORIZONTAL + ) sizerMain.Add(sizerPanelName, 0, wx.EXPAND | wx.LEFT | wx.RIGHT, 5) self.labelPanelName = wx.StaticText(self, wx.ID_ANY, "Phase Results") - self.labelPanelName.SetFont(wx.Font(18, wx.FONTFAMILY_DEFAULT, wx.FONTSTYLE_NORMAL, wx.FONTWEIGHT_BOLD, 0, "")) - sizerPanelName.Add(self.labelPanelName, 0, wx.ALIGN_CENTER_VERTICAL | wx.LEFT | wx.RIGHT, 5) - - sizerLatticeParameters = wx.StaticBoxSizer(wx.StaticBox(self, wx.ID_ANY, ""), wx.HORIZONTAL) + self.labelPanelName.SetFont( + wx.Font( + 18, + wx.FONTFAMILY_DEFAULT, + wx.FONTSTYLE_NORMAL, + wx.FONTWEIGHT_BOLD, + 0, + "", + ) + ) + sizerPanelName.Add( + self.labelPanelName, 0, wx.ALIGN_CENTER_VERTICAL | wx.LEFT | wx.RIGHT, 5 + ) + + sizerLatticeParameters = wx.StaticBoxSizer( + wx.StaticBox(self, wx.ID_ANY, ""), wx.HORIZONTAL + ) sizerMain.Add(sizerLatticeParameters, 0, wx.EXPAND | wx.LEFT | wx.RIGHT, 5) grid_sizer_3 = wx.FlexGridSizer(2, 6, 0, 0) sizerLatticeParameters.Add(grid_sizer_3, 1, wx.EXPAND, 0) self.labelA = wx.StaticText(self, wx.ID_ANY, "a") - grid_sizer_3.Add(self.labelA, 0, wx.ALIGN_CENTER_VERTICAL | wx.ALIGN_RIGHT | wx.ALL, 5) + grid_sizer_3.Add( + self.labelA, 0, wx.ALIGN_CENTER_VERTICAL | wx.ALIGN_RIGHT | wx.ALL, 5 + ) self.textCtrlA = wx.TextCtrl(self, wx.ID_ANY, "", style=wx.TE_READONLY) grid_sizer_3.Add(self.textCtrlA, 0, wx.ALIGN_CENTER_VERTICAL | wx.ALL, 0) self.labelB = wx.StaticText(self, wx.ID_ANY, "b") - grid_sizer_3.Add(self.labelB, 0, wx.ALIGN_CENTER_VERTICAL | wx.ALIGN_RIGHT | wx.ALL, 5) + grid_sizer_3.Add( + self.labelB, 0, wx.ALIGN_CENTER_VERTICAL | wx.ALIGN_RIGHT | wx.ALL, 5 + ) self.textCtrlB = wx.TextCtrl(self, wx.ID_ANY, "", style=wx.TE_READONLY) grid_sizer_3.Add(self.textCtrlB, 0, wx.ALIGN_CENTER_VERTICAL | wx.ALL, 0) self.labelC = wx.StaticText(self, wx.ID_ANY, "c") - grid_sizer_3.Add(self.labelC, 0, wx.ALIGN_CENTER_VERTICAL | wx.ALIGN_RIGHT | wx.ALL, 5) + grid_sizer_3.Add( + self.labelC, 0, wx.ALIGN_CENTER_VERTICAL | wx.ALIGN_RIGHT | wx.ALL, 5 + ) self.textCtrlC = wx.TextCtrl(self, wx.ID_ANY, "", style=wx.TE_READONLY) grid_sizer_3.Add(self.textCtrlC, 0, wx.ALIGN_CENTER_VERTICAL | wx.ALL, 0) self.labelAlpha = wx.StaticText(self, wx.ID_ANY, "alpha") - grid_sizer_3.Add(self.labelAlpha, 0, wx.ALIGN_CENTER_VERTICAL | wx.ALIGN_RIGHT | wx.ALL, 5) + grid_sizer_3.Add( + self.labelAlpha, 0, wx.ALIGN_CENTER_VERTICAL | wx.ALIGN_RIGHT | wx.ALL, 5 + ) self.textCtrlAlpha = wx.TextCtrl(self, wx.ID_ANY, "", style=wx.TE_READONLY) grid_sizer_3.Add(self.textCtrlAlpha, 0, wx.ALIGN_CENTER_VERTICAL | wx.ALL, 0) self.labelBeta = wx.StaticText(self, wx.ID_ANY, "beta") - grid_sizer_3.Add(self.labelBeta, 0, wx.ALIGN_CENTER_VERTICAL | wx.ALIGN_RIGHT | wx.ALL, 5) + grid_sizer_3.Add( + self.labelBeta, 0, wx.ALIGN_CENTER_VERTICAL | wx.ALIGN_RIGHT | wx.ALL, 5 + ) self.textCtrlBeta = wx.TextCtrl(self, wx.ID_ANY, "", style=wx.TE_READONLY) grid_sizer_3.Add(self.textCtrlBeta, 0, wx.ALIGN_CENTER_VERTICAL | wx.ALL, 0) self.labelGamma = wx.StaticText(self, wx.ID_ANY, "gamma") - grid_sizer_3.Add(self.labelGamma, 0, wx.ALIGN_CENTER_VERTICAL | wx.ALIGN_RIGHT | wx.ALL, 5) + grid_sizer_3.Add( + self.labelGamma, 0, wx.ALIGN_CENTER_VERTICAL | wx.ALIGN_RIGHT | wx.ALL, 5 + ) self.textCtrlGamma = wx.TextCtrl(self, wx.ID_ANY, "", style=wx.TE_READONLY) grid_sizer_3.Add(self.textCtrlGamma, 0, wx.ALIGN_CENTER_VERTICAL | wx.ALL, 0) - sizerAdditionalParameters = wx.StaticBoxSizer(wx.StaticBox(self, wx.ID_ANY, ""), wx.HORIZONTAL) + sizerAdditionalParameters = wx.StaticBoxSizer( + wx.StaticBox(self, wx.ID_ANY, ""), wx.HORIZONTAL + ) sizerMain.Add(sizerAdditionalParameters, 0, wx.EXPAND | wx.LEFT | wx.RIGHT, 5) grid_sizer_4 = wx.FlexGridSizer(3, 6, 0, 0) sizerAdditionalParameters.Add(grid_sizer_4, 1, wx.EXPAND, 0) self.labelScaleFactor = wx.StaticText(self, wx.ID_ANY, "Scale Factor") - grid_sizer_4.Add(self.labelScaleFactor, 0, wx.ALIGN_CENTER_VERTICAL | wx.ALIGN_RIGHT | wx.ALL, 5) - - self.textCtrlScaleFactor = wx.TextCtrl(self, wx.ID_ANY, "", style=wx.TE_READONLY) - grid_sizer_4.Add(self.textCtrlScaleFactor, 0, wx.ALIGN_CENTER_VERTICAL | wx.ALL, 0) + grid_sizer_4.Add( + self.labelScaleFactor, + 0, + wx.ALIGN_CENTER_VERTICAL | wx.ALIGN_RIGHT | wx.ALL, + 5, + ) + + self.textCtrlScaleFactor = wx.TextCtrl( + self, wx.ID_ANY, "", style=wx.TE_READONLY + ) + grid_sizer_4.Add( + self.textCtrlScaleFactor, 0, wx.ALIGN_CENTER_VERTICAL | wx.ALL, 0 + ) grid_sizer_4.Add((20, 10), 0, 0, 0) @@ -105,37 +144,54 @@ def __init__(self, *args, **kwds): grid_sizer_4.Add((20, 10), 0, 0, 0) self.labelDelta1 = wx.StaticText(self, wx.ID_ANY, "delta1") - grid_sizer_4.Add(self.labelDelta1, 0, wx.ALIGN_CENTER_VERTICAL | wx.ALIGN_RIGHT | wx.ALL, 5) + grid_sizer_4.Add( + self.labelDelta1, 0, wx.ALIGN_CENTER_VERTICAL | wx.ALIGN_RIGHT | wx.ALL, 5 + ) self.textCtrlDelta1 = wx.TextCtrl(self, wx.ID_ANY, "", style=wx.TE_READONLY) grid_sizer_4.Add(self.textCtrlDelta1, 0, wx.ALIGN_CENTER_VERTICAL | wx.ALL, 0) self.labelDelta2 = wx.StaticText(self, wx.ID_ANY, "delta2") - grid_sizer_4.Add(self.labelDelta2, 0, wx.ALIGN_CENTER_VERTICAL | wx.ALIGN_RIGHT | wx.ALL, 5) + grid_sizer_4.Add( + self.labelDelta2, 0, wx.ALIGN_CENTER_VERTICAL | wx.ALIGN_RIGHT | wx.ALL, 5 + ) self.textCtrlDelta2 = wx.TextCtrl(self, wx.ID_ANY, "", style=wx.TE_READONLY) grid_sizer_4.Add(self.textCtrlDelta2, 0, wx.ALIGN_CENTER_VERTICAL | wx.ALL, 0) self.labelSpdiameter = wx.StaticText(self, wx.ID_ANY, "spdiameter") - grid_sizer_4.Add(self.labelSpdiameter, 0, wx.ALIGN_CENTER_VERTICAL | wx.ALIGN_RIGHT | wx.ALL, 5) + grid_sizer_4.Add( + self.labelSpdiameter, + 0, + wx.ALIGN_CENTER_VERTICAL | wx.ALIGN_RIGHT | wx.ALL, + 5, + ) self.textCtrlSpdiameter = wx.TextCtrl(self, wx.ID_ANY, "", style=wx.TE_READONLY) - grid_sizer_4.Add(self.textCtrlSpdiameter, 0, wx.ALIGN_CENTER_VERTICAL | wx.ALL, 0) + grid_sizer_4.Add( + self.textCtrlSpdiameter, 0, wx.ALIGN_CENTER_VERTICAL | wx.ALL, 0 + ) self.labelSratio = wx.StaticText(self, wx.ID_ANY, "sratio") - grid_sizer_4.Add(self.labelSratio, 0, wx.ALIGN_CENTER_VERTICAL | wx.ALIGN_RIGHT | wx.ALL, 5) + grid_sizer_4.Add( + self.labelSratio, 0, wx.ALIGN_CENTER_VERTICAL | wx.ALIGN_RIGHT | wx.ALL, 5 + ) self.textCtrlSratio = wx.TextCtrl(self, wx.ID_ANY, "", style=wx.TE_READONLY) grid_sizer_4.Add(self.textCtrlSratio, 0, wx.ALIGN_CENTER_VERTICAL | wx.ALL, 0) self.labelRcut = wx.StaticText(self, wx.ID_ANY, "rcut") - grid_sizer_4.Add(self.labelRcut, 0, wx.ALIGN_CENTER_VERTICAL | wx.ALIGN_RIGHT | wx.ALL, 5) + grid_sizer_4.Add( + self.labelRcut, 0, wx.ALIGN_CENTER_VERTICAL | wx.ALIGN_RIGHT | wx.ALL, 5 + ) self.textCtrlRcut = wx.TextCtrl(self, wx.ID_ANY, "", style=wx.TE_READONLY) grid_sizer_4.Add(self.textCtrlRcut, 0, wx.ALIGN_CENTER_VERTICAL | wx.ALL, 0) self.labelStepcut = wx.StaticText(self, wx.ID_ANY, "stepcut") - grid_sizer_4.Add(self.labelStepcut, 0, wx.ALIGN_CENTER_VERTICAL | wx.ALIGN_RIGHT | wx.ALL, 5) + grid_sizer_4.Add( + self.labelStepcut, 0, wx.ALIGN_CENTER_VERTICAL | wx.ALIGN_RIGHT | wx.ALL, 5 + ) self.textCtrlStepcut = wx.TextCtrl(self, wx.ID_ANY, "", style=wx.TE_READONLY) grid_sizer_4.Add(self.textCtrlStepcut, 0, wx.ALIGN_CENTER_VERTICAL | wx.ALL, 0) @@ -149,7 +205,9 @@ def __init__(self, *args, **kwds): self.labelIncludedPairs = wx.StaticText(self, wx.ID_ANY, "Included Pairs") sizer_1.Add(self.labelIncludedPairs, 0, wx.ALIGN_CENTER_VERTICAL | wx.ALL, 5) - self.textCtrlIncludedPairs = wx.TextCtrl(self, wx.ID_ANY, "all-all", style=wx.TE_READONLY) + self.textCtrlIncludedPairs = wx.TextCtrl( + self, wx.ID_ANY, "all-all", style=wx.TE_READONLY + ) self.textCtrlIncludedPairs.SetMinSize((240, 25)) sizer_1.Add(self.textCtrlIncludedPairs, 0, wx.ALL, 5) @@ -206,4 +264,5 @@ def refresh(self): phasepanelutils.refreshGrid(self) return + # end of class PhaseResultsPanel diff --git a/src/diffpy/pdfgui/gui/plotpanel.py b/src/diffpy/pdfgui/gui/plotpanel.py index 60bbb7d8..346c4447 100644 --- a/src/diffpy/pdfgui/gui/plotpanel.py +++ b/src/diffpy/pdfgui/gui/plotpanel.py @@ -25,6 +25,7 @@ from diffpy.pdfgui.gui.pdfpanel import PDFPanel from diffpy.pdfgui.control.controlerrors import ControlConfigError + class PlotPanel(wx.Panel, PDFPanel): def __init__(self, *args, **kwds): PDFPanel.__init__(self) @@ -44,16 +45,22 @@ def __init__(self, *args, **kwds): sizer_4 = wx.StaticBoxSizer(wx.StaticBox(self, wx.ID_ANY, "Y"), wx.HORIZONTAL) sizer_1.Add(sizer_4, 1, wx.EXPAND, 0) - self.yDataList = KeyEventsListCtrl(self, wx.ID_ANY, style=wx.BORDER_SUNKEN | wx.LC_NO_HEADER | wx.LC_REPORT) + self.yDataList = KeyEventsListCtrl( + self, wx.ID_ANY, style=wx.BORDER_SUNKEN | wx.LC_NO_HEADER | wx.LC_REPORT + ) sizer_4.Add(self.yDataList, 1, wx.ALL | wx.EXPAND, 5) sizer_6 = wx.BoxSizer(wx.HORIZONTAL) sizer_1.Add(sizer_6, 0, wx.EXPAND, 0) - self.offsetLabel = wx.StaticText(self, wx.ID_ANY, "offset", style=wx.ALIGN_RIGHT) + self.offsetLabel = wx.StaticText( + self, wx.ID_ANY, "offset", style=wx.ALIGN_RIGHT + ) sizer_6.Add(self.offsetLabel, 0, wx.ALIGN_CENTER_VERTICAL | wx.ALL, 5) - self.offsetTextCtrl = wx.TextCtrl(self, wx.ID_ANY, "-5", style=wx.TE_PROCESS_ENTER) + self.offsetTextCtrl = wx.TextCtrl( + self, wx.ID_ANY, "-5", style=wx.TE_PROCESS_ENTER + ) sizer_6.Add(self.offsetTextCtrl, 0, wx.ALIGN_CENTER_VERTICAL | wx.ALL, 5) self.static_line_1 = wx.StaticLine(self, wx.ID_ANY) @@ -77,28 +84,28 @@ def __init__(self, *args, **kwds): self.Bind(wx.EVT_BUTTON, self.onReset, self.resetButton) # end wxGlade self.Bind(wx.EVT_COMBOBOX, self._check, self.xDataCombo) - self.Bind(wx.EVT_LIST_ITEM_SELECTED, self._check, self.yDataList) - self.Bind(wx.EVT_LIST_ITEM_DESELECTED, self._check, self.yDataList) + self.Bind(wx.EVT_LIST_ITEM_SELECTED, self._check, self.yDataList) + self.Bind(wx.EVT_LIST_ITEM_DESELECTED, self._check, self.yDataList) self.__customProperties() # USER CONFIGURATION CODE ################################################# def __customProperties(self): """Custom Properties go here.""" self.yDataList.InsertColumn(0, "Y data") - self.offsetTextCtrl.SetValidator(TextValidator(FLOAT_ONLY,allowNeg=True)) + self.offsetTextCtrl.SetValidator(TextValidator(FLOAT_ONLY, allowNeg=True)) # Define tooltips. self.setToolTips(tooltips.plotpanel) # Testing Code. Comment or delete this block when finished. - #self.yDataList.InsertStringItem(sys.maxint, "y1") - #self.yDataList.InsertStringItem(sys.maxint, "y2") - #self.yDataList.InsertStringItem(sys.maxint, "y3") - #self.yDataList.InsertStringItem(sys.maxint, "y4") - #self.yDataList.InsertStringItem(sys.maxint, "y5") + # self.yDataList.InsertStringItem(sys.maxint, "y1") + # self.yDataList.InsertStringItem(sys.maxint, "y2") + # self.yDataList.InsertStringItem(sys.maxint, "y3") + # self.yDataList.InsertStringItem(sys.maxint, "y4") + # self.yDataList.InsertStringItem(sys.maxint, "y5") # Initialize the sorter. - #self.yDataList.makeIDM() - #self.yDataList.initializeSorter() + # self.yDataList.makeIDM() + # self.yDataList.initializeSorter() return @@ -124,20 +131,24 @@ def updateWidgets(self): self.enableWidgets(False) return self.enableWidgets(True) - fits = dict.fromkeys([self.treeCtrlMain.GetControlData(self.treeCtrlMain.GetFitRoot(sel)) - for sel in selections]) + fits = dict.fromkeys( + [ + self.treeCtrlMain.GetControlData(self.treeCtrlMain.GetFitRoot(sel)) + for sel in selections + ] + ) refs = [self.treeCtrlMain.GetControlData(sel) for sel in selections] xdata = [] # step is added if selections include type other than calculation - for type in [ self.treeCtrlMain.GetNodeType(sel) for sel in selections ]: - if type != 'calculation': - xdata.append('step') + for type in [self.treeCtrlMain.GetNodeType(sel) for sel in selections]: + if type != "calculation": + xdata.append("step") break # index is added if mutiple selections are chosen from different fits if len(fits) > 1: - xdata.append('index') + xdata.append("index") for ref in refs: xdata.extend(ref.getXNames()) @@ -152,15 +163,15 @@ def updateWidgets(self): # Make the parameter entries a bit more presentable. def _represent(mixedNames): - vals = ["@%i"%item for item in mixedNames if isinstance(item, int)] - others = [item for item in mixedNames if not isinstance(item, int)] + vals = ["@%i" % item for item in mixedNames if isinstance(item, int)] + others = [item for item in mixedNames if not isinstance(item, int)] vals.extend(others) numericStringSort(vals) return vals xvals = _represent(xdata) try: - xvals.remove('rw') + xvals.remove("rw") except: pass numericStringSort(xvals) @@ -177,7 +188,7 @@ def _represent(mixedNames): # Set default value for xDataCombo # Either keep the current plot value selected, select 'r', or the # first in the list. - defaultOrders = [ 'r', 'step', 'index'] + defaultOrders = ["r", "step", "index"] if current: defaultOrders.insert(0, current) for item in defaultOrders: @@ -191,7 +202,8 @@ def _represent(mixedNames): ydata = refs[0].getYNames() for ref in refs[1:]: for name in ydata[:]: - if name not in ref.getYNames(): ydata.remove(name) + if name not in ref.getYNames(): + ydata.remove(name) yvals = _represent(ydata) @@ -205,7 +217,7 @@ def _represent(mixedNames): if yvals: self.yDataList.Select(0) - #self.prevSelectionType = selectiontype + # self.prevSelectionType = selectiontype self._check(None) return @@ -220,30 +232,32 @@ def getSelectedYVals(self): item = self.yDataList.GetNextSelected(item) return yvals - # EVENT CODE ############################################################# - def onPlot(self, event): # wxGlade: PlotPanel. + def onPlot(self, event): # wxGlade: PlotPanel. """Plot some stuff.""" self._plot(event) return - def _plot (self,event): + def _plot(self, event): """This function is not wrapped""" selections = self.treeCtrlMain.GetSelections() refs = [self.treeCtrlMain.GetControlData(node) for node in selections] xval = self.xDataCombo.GetValue() - if xval[0] == '@': xval = int(xval[1:]) + if xval[0] == "@": + xval = int(xval[1:]) temp = self.getSelectedYVals() # Clean up some formatting so the control can understand this. - yvals = [ int(par[1:]) for par in temp if par[0] == '@'] - yvals.extend([val for val in temp if val[0] != '@']) + yvals = [int(par[1:]) for par in temp if par[0] == "@"] + yvals.extend([val for val in temp if val[0] != "@"]) offset = self.offsetTextCtrl.GetValue() try: offset = float(offset) - except ValueError: # offset can be empty string + except ValueError: # offset can be empty string offset = 0.0 - self.mainFrame.control.plot(xval, yvals, refs, shift=offset, dry=(event is None)) + self.mainFrame.control.plot( + xval, yvals, refs, shift=offset, dry=(event is None) + ) return def onEnter(self, event): @@ -251,8 +265,7 @@ def onEnter(self, event): self.onPlot(event) return - - def onReset(self, event): # wxGlade: PlotPanel. + def onReset(self, event): # wxGlade: PlotPanel. """Reset everything.""" self.offsetTextCtrl.SetValue("-5") self.refresh() diff --git a/src/diffpy/pdfgui/gui/preferencespanel.py b/src/diffpy/pdfgui/gui/preferencespanel.py index 35d14778..4680015c 100644 --- a/src/diffpy/pdfgui/gui/preferencespanel.py +++ b/src/diffpy/pdfgui/gui/preferencespanel.py @@ -22,6 +22,7 @@ from diffpy.pdfgui.gui import tooltips from diffpy.pdfgui.control import structureviewer + class PreferencesPanel(wx.Panel, PDFPanel): def __init__(self, *args, **kwds): PDFPanel.__init__(self) @@ -31,18 +32,31 @@ def __init__(self, *args, **kwds): sizer_1 = wx.BoxSizer(wx.VERTICAL) - sizerPanelName = wx.StaticBoxSizer(wx.StaticBox(self, wx.ID_ANY, ""), wx.HORIZONTAL) + sizerPanelName = wx.StaticBoxSizer( + wx.StaticBox(self, wx.ID_ANY, ""), wx.HORIZONTAL + ) sizer_1.Add(sizerPanelName, 0, wx.EXPAND | wx.LEFT | wx.RIGHT, 5) self.labelPanelName = wx.StaticText(self, wx.ID_ANY, "Preferences") - self.labelPanelName.SetFont(wx.Font(18, wx.FONTFAMILY_DEFAULT, wx.FONTSTYLE_NORMAL, wx.FONTWEIGHT_BOLD, 0, "Bitstream Vera Sans")) + self.labelPanelName.SetFont( + wx.Font( + 18, + wx.FONTFAMILY_DEFAULT, + wx.FONTSTYLE_NORMAL, + wx.FONTWEIGHT_BOLD, + 0, + "Bitstream Vera Sans", + ) + ) sizerPanelName.Add(self.labelPanelName, 1, wx.EXPAND | wx.LEFT | wx.RIGHT, 5) grid_sizer_1 = wx.GridSizer(3, 3, 10, 10) sizer_1.Add(grid_sizer_1, 0, wx.ALL, 5) self.labelViewer = wx.StaticText(self, wx.ID_ANY, "Structure viewer executable") - grid_sizer_1.Add(self.labelViewer, 0, wx.ALIGN_CENTER_VERTICAL | wx.ALIGN_RIGHT, 0) + grid_sizer_1.Add( + self.labelViewer, 0, wx.ALIGN_CENTER_VERTICAL | wx.ALIGN_RIGHT, 0 + ) self.textCtrlViewer = wx.TextCtrl(self, wx.ID_ANY, "") grid_sizer_1.Add(self.textCtrlViewer, 0, wx.EXPAND, 0) @@ -51,7 +65,9 @@ def __init__(self, *args, **kwds): grid_sizer_1.Add(self.buttonViewerBrowse, 0, 0, 0) self.labelArgStr = wx.StaticText(self, wx.ID_ANY, "Argument string") - grid_sizer_1.Add(self.labelArgStr, 0, wx.ALIGN_CENTER_VERTICAL | wx.ALIGN_RIGHT, 0) + grid_sizer_1.Add( + self.labelArgStr, 0, wx.ALIGN_CENTER_VERTICAL | wx.ALIGN_RIGHT, 0 + ) self.textCtrlArgument = wx.TextCtrl(self, wx.ID_ANY, "") grid_sizer_1.Add(self.textCtrlArgument, 0, wx.EXPAND, 0) @@ -59,17 +75,23 @@ def __init__(self, *args, **kwds): grid_sizer_1.Add((20, 20), 0, 0, 0) self.labelFormat = wx.StaticText(self, wx.ID_ANY, "Structure format") - grid_sizer_1.Add(self.labelFormat, 0, wx.ALIGN_CENTER_VERTICAL | wx.ALIGN_RIGHT, 0) + grid_sizer_1.Add( + self.labelFormat, 0, wx.ALIGN_CENTER_VERTICAL | wx.ALIGN_RIGHT, 0 + ) self.choiceFormat = wx.Choice(self, wx.ID_ANY, choices=[]) grid_sizer_1.Add(self.choiceFormat, 0, wx.EXPAND, 0) grid_sizer_1.Add((20, 20), 0, 0, 0) - self.structureDirCheckBox = wx.CheckBox(self, wx.ID_ANY, "Remember path to structure files") + self.structureDirCheckBox = wx.CheckBox( + self, wx.ID_ANY, "Remember path to structure files" + ) sizer_1.Add(self.structureDirCheckBox, 0, wx.ALL, 5) - self.dataDirCheckBox = wx.CheckBox(self, wx.ID_ANY, "Remember path to data sets") + self.dataDirCheckBox = wx.CheckBox( + self, wx.ID_ANY, "Remember path to data sets" + ) sizer_1.Add(self.dataDirCheckBox, 0, wx.ALL, 5) sizer_1.Add((0, 0), 1, wx.EXPAND, 0) @@ -112,8 +134,7 @@ def __customProperties(self): self.setToolTips(tooltips.preferencespanel) return - - def onCancel(self, event): # wxGlade: PreferencesPanel. + def onCancel(self, event): # wxGlade: PreferencesPanel. """Cancel the changes. Go back to the last panel.""" selections = self.treeCtrlMain.GetSelections() if selections: @@ -125,7 +146,7 @@ def onCancel(self, event): # wxGlade: PreferencesPanel. self.mainFrame.switchRightPanel(entrytype) return - def onOK(self, event): # wxGlade: PreferencesPanel. + def onOK(self, event): # wxGlade: PreferencesPanel. """Record all of the preferences and return to fitting mode.""" # Record structure viewer stuff @@ -133,10 +154,10 @@ def onOK(self, event): # wxGlade: PreferencesPanel. argstr = str(self.textCtrlArgument.GetValue()).strip() fileformat = str(self.choiceFormat.GetStringSelection()) config = { - "executable" : executable, - "argstr" : argstr, - "fileformat" : fileformat, - } + "executable": executable, + "argstr": argstr, + "fileformat": fileformat, + } viewer = structureviewer.getStructureViewer() viewer.setConfig(config) @@ -178,12 +199,19 @@ def refresh(self): self.structureDirCheckBox.SetValue(remember) return - def onBrowse(self, event): # wxGlade: PreferencesPanel. - d = wx.FileDialog(None, "Choose structure viewer", ".", "", - "All Files|*", wx.FD_OPEN|wx.FD_FILE_MUST_EXIST) + def onBrowse(self, event): # wxGlade: PreferencesPanel. + d = wx.FileDialog( + None, + "Choose structure viewer", + ".", + "", + "All Files|*", + wx.FD_OPEN | wx.FD_FILE_MUST_EXIST, + ) if d.ShowModal() == wx.ID_OK: fullpath = d.GetPath() self.textCtrlViewer.SetValue(fullpath) return + # end of class PreferencesPanel diff --git a/src/diffpy/pdfgui/gui/resultspanel.py b/src/diffpy/pdfgui/gui/resultspanel.py index c74e1916..e2ec7cff 100644 --- a/src/diffpy/pdfgui/gui/resultspanel.py +++ b/src/diffpy/pdfgui/gui/resultspanel.py @@ -19,13 +19,19 @@ import wx from diffpy.pdfgui.gui.pdfpanel import PDFPanel + class ResultsPanel(wx.Panel, PDFPanel): def __init__(self, *args, **kwds): # begin wxGlade: ResultsPanel.__init__ kwds["style"] = kwds.get("style", 0) | wx.TAB_TRAVERSAL wx.Panel.__init__(self, *args, **kwds) self.fitResLabel = wx.StaticText(self, wx.ID_ANY, "Fit Summary") - self.resultsTextCtrl = wx.TextCtrl(self, wx.ID_ANY, "Fit results will display here once the fit is complete.", style=wx.HSCROLL | wx.TE_MULTILINE | wx.TE_READONLY) + self.resultsTextCtrl = wx.TextCtrl( + self, + wx.ID_ANY, + "Fit results will display here once the fit is complete.", + style=wx.HSCROLL | wx.TE_MULTILINE | wx.TE_READONLY, + ) self.__set_properties() self.__do_layout() @@ -34,7 +40,16 @@ def __init__(self, *args, **kwds): def __set_properties(self): # begin wxGlade: ResultsPanel.__set_properties - self.fitResLabel.SetFont(wx.Font(18, wx.FONTFAMILY_DEFAULT, wx.FONTSTYLE_NORMAL, wx.FONTWEIGHT_BOLD, 0, "")) + self.fitResLabel.SetFont( + wx.Font( + 18, + wx.FONTFAMILY_DEFAULT, + wx.FONTSTYLE_NORMAL, + wx.FONTWEIGHT_BOLD, + 0, + "", + ) + ) # end wxGlade def __do_layout(self): @@ -58,8 +73,12 @@ def __customProperties(self): # Set the font to monospace ftxt = self.resultsTextCtrl.GetFont() - font = wx.Font(ftxt.GetPointSize(), wx.FONTFAMILY_TELETYPE, - ftxt.GetStyle(), ftxt.GetWeight()) + font = wx.Font( + ftxt.GetPointSize(), + wx.FONTFAMILY_TELETYPE, + ftxt.GetStyle(), + ftxt.GetWeight(), + ) self.resultsTextCtrl.SetFont(font) return @@ -69,7 +88,7 @@ def refresh(self): if self.fit: self.results = self.fit.res else: - self.results = '' + self.results = "" if not self.results: self.results = self.defres displayed = self.resultsTextCtrl.GetValue() @@ -78,4 +97,5 @@ def refresh(self): self.resultsTextCtrl.Replace(0, lastpos, self.results) return + # end of class ResultsPanel diff --git a/src/diffpy/pdfgui/gui/rseriespanel.py b/src/diffpy/pdfgui/gui/rseriespanel.py index 517ce416..0b8bf820 100644 --- a/src/diffpy/pdfgui/gui/rseriespanel.py +++ b/src/diffpy/pdfgui/gui/rseriespanel.py @@ -21,13 +21,18 @@ from diffpy.pdfgui.gui.pdfpanel import PDFPanel from diffpy.pdfgui.gui.wxextensions.validators import TextValidator, FLOAT_ONLY + class RSeriesPanel(wx.Panel, PDFPanel): def __init__(self, *args, **kwds): PDFPanel.__init__(self) # begin wxGlade: RSeriesPanel.__init__ kwds["style"] = kwds.get("style", 0) | wx.TAB_TRAVERSAL wx.Panel.__init__(self, *args, **kwds) - self.instructionsLabel = wx.StaticText(self, wx.ID_ANY, "Select a fit from the tree on the left and set the first value, last value, \nand the step size of the maximum and/or minimum of the fit range\nbelow. If you have not set up a fit to be the template for the series, hit\ncancel and rerun this macro once a fit has been created.") + self.instructionsLabel = wx.StaticText( + self, + wx.ID_ANY, + "Select a fit from the tree on the left and set the first value, last value, \nand the step size of the maximum and/or minimum of the fit range\nbelow. If you have not set up a fit to be the template for the series, hit\ncancel and rerun this macro once a fit has been created.", + ) self.maxFirstLabel = wx.StaticText(self, wx.ID_ANY, "first") self.maxFirstTextCtrl = wx.TextCtrl(self, wx.ID_ANY, "") self.maxLastLabel = wx.StaticText(self, wx.ID_ANY, "last") @@ -53,15 +58,28 @@ def __init__(self, *args, **kwds): def __set_properties(self): # begin wxGlade: RSeriesPanel.__set_properties - self.instructionsLabel.SetFont(wx.Font(10, wx.FONTFAMILY_DEFAULT, wx.FONTSTYLE_NORMAL, wx.FONTWEIGHT_NORMAL, 0, "Sans")) + self.instructionsLabel.SetFont( + wx.Font( + 10, + wx.FONTFAMILY_DEFAULT, + wx.FONTSTYLE_NORMAL, + wx.FONTWEIGHT_NORMAL, + 0, + "Sans", + ) + ) # end wxGlade def __do_layout(self): # begin wxGlade: RSeriesPanel.__do_layout sizer_1 = wx.BoxSizer(wx.VERTICAL) sizer_3 = wx.BoxSizer(wx.HORIZONTAL) - sizer_4_copy = wx.StaticBoxSizer(wx.StaticBox(self, wx.ID_ANY, "fit minimum"), wx.HORIZONTAL) - sizer_4 = wx.StaticBoxSizer(wx.StaticBox(self, wx.ID_ANY, "fit maximum"), wx.HORIZONTAL) + sizer_4_copy = wx.StaticBoxSizer( + wx.StaticBox(self, wx.ID_ANY, "fit minimum"), wx.HORIZONTAL + ) + sizer_4 = wx.StaticBoxSizer( + wx.StaticBox(self, wx.ID_ANY, "fit maximum"), wx.HORIZONTAL + ) sizer_1.Add(self.instructionsLabel, 0, wx.ALL | wx.EXPAND, 5) sizer_4.Add(self.maxFirstLabel, 0, wx.ALIGN_CENTER_VERTICAL | wx.ALL, 5) sizer_4.Add(self.maxFirstTextCtrl, 0, wx.ALL, 5) @@ -90,13 +108,14 @@ def __do_layout(self): def __customProperties(self): """Set the custom properties of this panel.""" self.fit = None - self.ctrlMap = {'maxfirst' : 'maxFirstTextCtrl', - 'maxlast' : 'maxLastTextCtrl', - 'maxstep' : 'maxStepTextCtrl', - 'minfirst' : 'minFirstTextCtrl', - 'minlast' : 'minLastTextCtrl', - 'minstep' : 'minStepTextCtrl', - } + self.ctrlMap = { + "maxfirst": "maxFirstTextCtrl", + "maxlast": "maxLastTextCtrl", + "maxstep": "maxStepTextCtrl", + "minfirst": "minFirstTextCtrl", + "minlast": "minLastTextCtrl", + "minstep": "minStepTextCtrl", + } for var in self.ctrlMap: setattr(self, var, None) @@ -106,26 +125,33 @@ def __customProperties(self): textCtrl.SetValidator(TextValidator(FLOAT_ONLY)) return - def onOK(self, event): # wxGlade: RSeriesPanel. + def onOK(self, event): # wxGlade: RSeriesPanel. """Add make a temperature series and add it to the project.""" for (varname, ctrlname) in self.ctrlMap.items(): textCtrl = getattr(self, ctrlname) value = textCtrl.GetValue() - if value == '': + if value == "": value = None else: value = float(value) setattr(self, varname, value) - org = makeRSeries(self.mainFrame.control, self.fit, - self.maxfirst, self.maxlast, self.maxstep, - self.minfirst, self.minlast, self.minstep) + org = makeRSeries( + self.mainFrame.control, + self.fit, + self.maxfirst, + self.maxlast, + self.maxstep, + self.minfirst, + self.minlast, + self.minstep, + ) self.treeCtrlMain.ExtendProjectTree(org, clear=False) self.mainFrame.needsSave() self.onCancel(event) return - def onCancel(self, event): # wxGlade: RSeriesPanel. + def onCancel(self, event): # wxGlade: RSeriesPanel. """Return to the main panel.""" self.mainFrame.setMode("fitting") self.treeCtrlMain.UnselectAll() @@ -135,7 +161,7 @@ def onCancel(self, event): # wxGlade: RSeriesPanel. def treeSelectionUpdate(self, node): """Set the current fit when the tree selection changes.""" nodetype = self.treeCtrlMain.GetNodeType(node) - if nodetype == 'fit': + if nodetype == "fit": self.fit = self.treeCtrlMain.GetControlData(node) self.refresh() return @@ -154,12 +180,17 @@ def refresh(self): node = selections[0] nodetype = self.treeCtrlMain.GetNodeType(node) - if node and nodetype == "fit" \ - and self.fit and self.fit.hasDataSets() \ - and self.fit.hasStructures(): + if ( + node + and nodetype == "fit" + and self.fit + and self.fit.hasDataSets() + and self.fit.hasStructures() + ): self.goButton.Enable() else: self.goButton.Enable(False) return + # end of class RSeriesPanel diff --git a/src/diffpy/pdfgui/gui/sgconstraindialog.py b/src/diffpy/pdfgui/gui/sgconstraindialog.py index 3bc63391..0a10015e 100644 --- a/src/diffpy/pdfgui/gui/sgconstraindialog.py +++ b/src/diffpy/pdfgui/gui/sgconstraindialog.py @@ -21,6 +21,7 @@ from diffpy.pdfgui.control.controlerrors import ControlValueError from diffpy.pdfgui.gui.pdfpanel import PDFPanel + class SGConstrainDialog(wx.Dialog, PDFPanel): def __init__(self, *args, **kwds): PDFPanel.__init__(self) @@ -29,7 +30,9 @@ def __init__(self, *args, **kwds): wx.Dialog.__init__(self, *args, **kwds) self.SetTitle("Space Group Constraints") - sizer_2 = wx.StaticBoxSizer(wx.StaticBox(self, wx.ID_ANY, "Space Group Constraints"), wx.VERTICAL) + sizer_2 = wx.StaticBoxSizer( + wx.StaticBox(self, wx.ID_ANY, "Space Group Constraints"), wx.VERTICAL + ) self.numConstrainedLabel = wx.StaticText(self, wx.ID_ANY, "") sizer_2.Add(self.numConstrainedLabel, 0, wx.ALIGN_CENTER_HORIZONTAL | wx.ALL, 5) @@ -104,14 +107,17 @@ def __customProperties(self): """Set the custom properties.""" # setting of combo box items was deferred to updateSpaceGroupList() self.spacegroup = None - self.offset = [0.0,0.0,0.0] + self.offset = [0.0, 0.0, 0.0] self.posflag = True self.tempflag = True self.structure = None self.indices = [] - self.textCtrls = [self.offsetTextCtrlX, self.offsetTextCtrlY, - self.offsetTextCtrlZ] + self.textCtrls = [ + self.offsetTextCtrlX, + self.offsetTextCtrlY, + self.offsetTextCtrlZ, + ] # Set the focus events. for textctrl in self.textCtrls: @@ -126,7 +132,7 @@ def updateSpaceGroupList(self): """ self.sgComboBox.Clear() sglist = self.structure.getSpaceGroupList() - self.spacegroup = self.structure.getSpaceGroup('P1') + self.spacegroup = self.structure.getSpaceGroup("P1") for sg in sglist: self.sgComboBox.Append(sg.short_name) return @@ -180,23 +186,22 @@ def updateWidgets(self): val = textctrl.GetValue() # make sure the value is meaningful try: - val = float(eval("1.0*"+val, dict(math.__dict__))) + val = float(eval("1.0*" + val, dict(math.__dict__))) except (NameError, TypeError, SyntaxError): val = 0 - textctrl.SetValue("%s"%val) + textctrl.SetValue("%s" % val) self.offset[i] = val - #newatoms = len(stemp) - len(self.structure) + # newatoms = len(stemp) - len(self.structure) s = "" if len(self.indices) != 1: s = "s" - message = "%i atom%s selected." %\ - (len(self.indices), s) + message = "%i atom%s selected." % (len(self.indices), s) self.numConstrainedLabel.SetLabel(message) # Raise an error if we had to change the space group if error: - raise ControlValueError(error); + raise ControlValueError(error) return ### Events @@ -207,34 +212,33 @@ def onKillFocus(self, event): event.Skip() return - def onSGTextEnter(self, event): # wxGlade: SGConstrainDialog. + def onSGTextEnter(self, event): # wxGlade: SGConstrainDialog. self.updateWidgets() return - def onOXTextEnter(self, event): # wxGlade: SGConstrainDialog. + def onOXTextEnter(self, event): # wxGlade: SGConstrainDialog. self.updateWidgets() return - def onOYTextEnter(self, event): # wxGlade: SGConstrainDialog. + def onOYTextEnter(self, event): # wxGlade: SGConstrainDialog. self.updateWidgets() return - def onOZTextEnter(self, event): # wxGlade: SGConstrainDialog. + def onOZTextEnter(self, event): # wxGlade: SGConstrainDialog. self.updateWidgets() return - def onSGSelect(self, event): # wxGlade: SGConstrainDialog. + def onSGSelect(self, event): # wxGlade: SGConstrainDialog. self.updateWidgets() return - def onOk(self, event): # wxGlade: SGConstrainDialog. + def onOk(self, event): # wxGlade: SGConstrainDialog. # check to see if the space group is consistant if not self.structure.isSpaceGroupPossible(self.spacegroup): - message = "The chosen space group is not consistent\n" + message = "The chosen space group is not consistent\n" message += "with the lattice parameters.\n" message += "Would you like to proceed anyways?" - d = wx.MessageDialog( self, message, - "Inconsistent space group", wx.YES_NO) + d = wx.MessageDialog(self, message, "Inconsistent space group", wx.YES_NO) code = d.ShowModal() if code == wx.ID_YES: self.EndModal(wx.ID_OK) @@ -242,16 +246,17 @@ def onOk(self, event): # wxGlade: SGConstrainDialog. self.EndModal(wx.ID_OK) return - def onCancel(self, event): # wxGlade: SGConstrainDialog. + def onCancel(self, event): # wxGlade: SGConstrainDialog. event.Skip() return - def onPosFlag(self, event): # wxGlade: SGConstrainDialog. + def onPosFlag(self, event): # wxGlade: SGConstrainDialog. self.posflag = self.positionCheckBox.GetValue() return - def onTempFlag(self, event): # wxGlade: SGConstrainDialog. + def onTempFlag(self, event): # wxGlade: SGConstrainDialog. self.tempflag = self.tfCheckBox.GetValue() return + # end of class SGConstrainDialog diff --git a/src/diffpy/pdfgui/gui/sgstructuredialog.py b/src/diffpy/pdfgui/gui/sgstructuredialog.py index 8a6ea4c5..cd1e627f 100644 --- a/src/diffpy/pdfgui/gui/sgstructuredialog.py +++ b/src/diffpy/pdfgui/gui/sgstructuredialog.py @@ -21,6 +21,7 @@ from diffpy.pdfgui.control.controlerrors import ControlValueError from diffpy.pdfgui.gui.pdfpanel import PDFPanel + class SGStructureDialog(wx.Dialog, PDFPanel): def __init__(self, *args, **kwds): PDFPanel.__init__(self) @@ -29,7 +30,9 @@ def __init__(self, *args, **kwds): wx.Dialog.__init__(self, *args, **kwds) self.SetTitle("Space Group Expansion") - sizer_2 = wx.StaticBoxSizer(wx.StaticBox(self, wx.ID_ANY, "Space Group Expansion"), wx.VERTICAL) + sizer_2 = wx.StaticBoxSizer( + wx.StaticBox(self, wx.ID_ANY, "Space Group Expansion"), wx.VERTICAL + ) self.numConstrainedLabel = wx.StaticText(self, wx.ID_ANY, "") sizer_2.Add(self.numConstrainedLabel, 0, wx.ALL, 5) @@ -50,13 +53,19 @@ def __init__(self, *args, **kwds): self.offsetLabel = wx.StaticText(self, wx.ID_ANY, "Origin Offset") sizer_4.Add(self.offsetLabel, 0, wx.ALIGN_CENTER_VERTICAL | wx.ALL, 5) - self.offsetTextCtrlX = wx.TextCtrl(self, wx.ID_ANY, "0", style=wx.TE_PROCESS_ENTER) + self.offsetTextCtrlX = wx.TextCtrl( + self, wx.ID_ANY, "0", style=wx.TE_PROCESS_ENTER + ) sizer_4.Add(self.offsetTextCtrlX, 0, wx.ALL, 5) - self.offsetTextCtrlY = wx.TextCtrl(self, wx.ID_ANY, "0", style=wx.TE_PROCESS_ENTER) + self.offsetTextCtrlY = wx.TextCtrl( + self, wx.ID_ANY, "0", style=wx.TE_PROCESS_ENTER + ) sizer_4.Add(self.offsetTextCtrlY, 0, wx.ALL, 5) - self.offsetTextCtrlZ = wx.TextCtrl(self, wx.ID_ANY, "0", style=wx.TE_PROCESS_ENTER) + self.offsetTextCtrlZ = wx.TextCtrl( + self, wx.ID_ANY, "0", style=wx.TE_PROCESS_ENTER + ) sizer_4.Add(self.offsetTextCtrlZ, 0, wx.ALL, 5) self.static_line_1 = wx.StaticLine(self, wx.ID_ANY) @@ -94,12 +103,15 @@ def __customProperties(self): """Set the custom properties.""" # setting of combo box items was deferred to updateSpaceGroupList() self.spacegroup = None - self.offset = [0.0,0.0,0.0] + self.offset = [0.0, 0.0, 0.0] self.structure = None self.indices = [] - self.textCtrls = [self.offsetTextCtrlX, self.offsetTextCtrlY, - self.offsetTextCtrlZ] + self.textCtrls = [ + self.offsetTextCtrlX, + self.offsetTextCtrlY, + self.offsetTextCtrlZ, + ] # Set the focus events. for textctrl in self.textCtrls: @@ -114,7 +126,7 @@ def updateSpaceGroupList(self): """ self.sgComboBox.Clear() sglist = self.structure.getSpaceGroupList() - self.spacegroup = self.structure.getSpaceGroup('P1') + self.spacegroup = self.structure.getSpaceGroup("P1") for sg in sglist: self.sgComboBox.Append(sg.short_name) return @@ -161,29 +173,34 @@ def updateWidgets(self): val = textctrl.GetValue() # make sure the value is meaningful try: - val = float(eval("1.0*"+val, dict(math.__dict__))) + val = float(eval("1.0*" + val, dict(math.__dict__))) except (NameError, TypeError, SyntaxError): val = 0.0 - textctrl.SetValue("%s"%val) + textctrl.SetValue("%s" % val) self.offset[i] = val # find how many new atoms would be generated from diffpy.structure.symmetryutilities import ExpandAsymmetricUnit - corepos = [ self.structure[i].xyz for i in self.indices ] + + corepos = [self.structure[i].xyz for i in self.indices] symposeps = self.structure.symposeps - eau = ExpandAsymmetricUnit(self.spacegroup, corepos, - sgoffset=self.offset, eps=symposeps) + eau = ExpandAsymmetricUnit( + self.spacegroup, corepos, sgoffset=self.offset, eps=symposeps + ) newsize = sum(eau.multiplicity) s = "" if len(self.indices) != 1: s = "s" - message = "%i atom%s selected. Expanding to %i positions." %\ - (len(self.indices), s, newsize) + message = "%i atom%s selected. Expanding to %i positions." % ( + len(self.indices), + s, + newsize, + ) self.numConstrainedLabel.SetLabel(message) # Raise an error if we had to change the space group if error: - raise ControlValueError(error); + raise ControlValueError(error) return ### Events @@ -193,38 +210,37 @@ def onKillFocus(self, event): event.Skip() return - def onSGTextEnter(self, event): # wxGlade: SGStructureDialog. + def onSGTextEnter(self, event): # wxGlade: SGStructureDialog. self.updateWidgets() self.onOk(None) return - def onSGSelect(self, event): # wxGlade: SGStructureDialog. + def onSGSelect(self, event): # wxGlade: SGStructureDialog. self.updateWidgets() return - def onOXTextEnter(self, event): # wxGlade: SGStructureDialog. + def onOXTextEnter(self, event): # wxGlade: SGStructureDialog. self.updateWidgets() self.onOk(None) return - def onOYTextEnter(self, event): # wxGlade: SGStructureDialog. + def onOYTextEnter(self, event): # wxGlade: SGStructureDialog. self.updateWidgets() self.onOk(None) return - def onOZTextEnter(self, event): # wxGlade: SGStructureDialog. + def onOZTextEnter(self, event): # wxGlade: SGStructureDialog. self.updateWidgets() self.onOk(None) return - def onOk(self, event): # wxGlade: SGStructureDialog. + def onOk(self, event): # wxGlade: SGStructureDialog. # check to see if the space group is consistant if not self.structure.isSpaceGroupPossible(self.spacegroup): - message = "The chosen space group is not consistent\n" + message = "The chosen space group is not consistent\n" message += "with the lattice parameters.\n" message += "Would you like to proceed anyways?" - d = wx.MessageDialog( self, message, - "Inconsistent space group", wx.YES_NO) + d = wx.MessageDialog(self, message, "Inconsistent space group", wx.YES_NO) code = d.ShowModal() if code == wx.ID_YES: self.EndModal(wx.ID_OK) @@ -232,8 +248,9 @@ def onOk(self, event): # wxGlade: SGStructureDialog. self.EndModal(wx.ID_OK) return - def onCancel(self, event): # wxGlade: SGStructureDialog. + def onCancel(self, event): # wxGlade: SGStructureDialog. event.Skip() return + # end of class SGStructureDialog diff --git a/src/diffpy/pdfgui/gui/supercelldialog.py b/src/diffpy/pdfgui/gui/supercelldialog.py index c0fade3a..a883ca60 100644 --- a/src/diffpy/pdfgui/gui/supercelldialog.py +++ b/src/diffpy/pdfgui/gui/supercelldialog.py @@ -18,6 +18,7 @@ import wx + class SupercellDialog(wx.Dialog): def __init__(self, *args, **kwds): # begin wxGlade: SupercellDialog.__init__ @@ -48,7 +49,9 @@ def __set_properties(self): def __do_layout(self): # begin wxGlade: SupercellDialog.__do_layout - sizer_1 = wx.StaticBoxSizer(wx.StaticBox(self, wx.ID_ANY, "Supercell Expansion"), wx.VERTICAL) + sizer_1 = wx.StaticBoxSizer( + wx.StaticBox(self, wx.ID_ANY, "Supercell Expansion"), wx.VERTICAL + ) sizer_4 = wx.BoxSizer(wx.HORIZONTAL) sizer_3 = wx.BoxSizer(wx.HORIZONTAL) sizer_2_copy_1 = wx.BoxSizer(wx.HORIZONTAL) @@ -73,7 +76,7 @@ def __do_layout(self): self.Layout() # end wxGlade - ############################################################################ + ############################################################################ def __customProperties(self): """Set custom properties.""" @@ -87,7 +90,7 @@ def getMNO(self): """Get the [m, n, o] expansion parameters from the dialog.""" return [self.m, self.n, self.o] - def onOk(self, event): # wxGlade: SupercellDialog. + def onOk(self, event): # wxGlade: SupercellDialog. """Accept the expansion.""" self.m = self.aSpinCtrl.GetValue() self.n = self.bSpinCtrl.GetValue() @@ -95,9 +98,10 @@ def onOk(self, event): # wxGlade: SupercellDialog. event.Skip() return - def onCancel(self, event): # wxGlade: SupercellDialog. + def onCancel(self, event): # wxGlade: SupercellDialog. """Get out of here.""" event.Skip() return + # end of class SupercellDialog diff --git a/src/diffpy/pdfgui/gui/temperatureseriespanel.py b/src/diffpy/pdfgui/gui/temperatureseriespanel.py index 3d48fe1a..5d4cdb9a 100644 --- a/src/diffpy/pdfgui/gui/temperatureseriespanel.py +++ b/src/diffpy/pdfgui/gui/temperatureseriespanel.py @@ -26,6 +26,7 @@ from diffpy.pdfgui.gui.wxextensions.listctrls import AutoWidthListCtrl from diffpy.pdfgui.utils import numericStringSort + class TemperatureSeriesPanel(wx.Panel, PDFPanel): def __init__(self, *args, **kwds): PDFPanel.__init__(self) @@ -35,8 +36,21 @@ def __init__(self, *args, **kwds): sizer_1 = wx.BoxSizer(wx.VERTICAL) - self.instructionsLabel = wx.StaticText(self, wx.ID_ANY, "Select a fit from the tree on the left then add datasets and assign\ntemperatues below. If you have not set up a fit to be the template\nfor the series, hit cancel and rerun this macro once a fit has been\ncreated.") - self.instructionsLabel.SetFont(wx.Font(10, wx.FONTFAMILY_DEFAULT, wx.FONTSTYLE_NORMAL, wx.FONTWEIGHT_NORMAL, 0, "Sans")) + self.instructionsLabel = wx.StaticText( + self, + wx.ID_ANY, + "Select a fit from the tree on the left then add datasets and assign\ntemperatues below. If you have not set up a fit to be the template\nfor the series, hit cancel and rerun this macro once a fit has been\ncreated.", + ) + self.instructionsLabel.SetFont( + wx.Font( + 10, + wx.FONTFAMILY_DEFAULT, + wx.FONTSTYLE_NORMAL, + wx.FONTWEIGHT_NORMAL, + 0, + "Sans", + ) + ) sizer_1.Add(self.instructionsLabel, 0, wx.ALL | wx.EXPAND, 5) sizer_2 = wx.BoxSizer(wx.VERTICAL) @@ -45,7 +59,9 @@ def __init__(self, *args, **kwds): sizer_4 = wx.BoxSizer(wx.HORIZONTAL) sizer_2.Add(sizer_4, 1, wx.EXPAND, 0) - self.listCtrlFiles = AutoWidthListCtrl(self, wx.ID_ANY, style=wx.BORDER_SUNKEN | wx.LC_EDIT_LABELS | wx.LC_REPORT) + self.listCtrlFiles = AutoWidthListCtrl( + self, wx.ID_ANY, style=wx.BORDER_SUNKEN | wx.LC_EDIT_LABELS | wx.LC_REPORT + ) sizer_4.Add(self.listCtrlFiles, 1, wx.ALL | wx.EXPAND, 5) sizer_5 = wx.BoxSizer(wx.VERTICAL) @@ -107,20 +123,20 @@ def __init__(self, *args, **kwds): def __customProperties(self): """Set the custom properties.""" self.fit = None - self.reverse = False # Reverse the sort? - self.fullpath = '.' - self.datasets = [] # Contains (temperature, filename) tuples - # temperature is a float and comes first for easy sorting + self.reverse = False # Reverse the sort? + self.fullpath = "." + self.datasets = [] # Contains (temperature, filename) tuples + # temperature is a float and comes first for easy sorting self.listCtrlFiles.InsertColumn(0, "Temperature") self.listCtrlFiles.InsertColumn(1, "Data Set") - self.listCtrlFiles.SetColumnWidth(0,-2) + self.listCtrlFiles.SetColumnWidth(0, -2) # Define tooltips. self.setToolTips(tooltips.temperatureseriespanel) return - def onEndLabelEdit(self, event): # wxGlade: TemperatureSeriesPanel. + def onEndLabelEdit(self, event): # wxGlade: TemperatureSeriesPanel. """Update the temperature in the datasets.""" index = event.GetIndex() text = event.GetText() @@ -138,55 +154,62 @@ def onEndLabelEdit(self, event): # wxGlade: TemperatureSeriesPanel. + def onOK(self, event): # wxGlade: TemperatureSeriesPanel. """Let's go!""" paths = [tp[1] for tp in self.datasets] temperatures = [tp[0] for tp in self.datasets] - org = makeTemperatureSeries(self.mainFrame.control, self.fit, - paths, temperatures) + org = makeTemperatureSeries( + self.mainFrame.control, self.fit, paths, temperatures + ) self.treeCtrlMain.ExtendProjectTree(org, clear=False) self.mainFrame.needsSave() self.onCancel(event) return - def onCancel(self, event): # wxGlade: TemperatureSeriesPanel. + def onCancel(self, event): # wxGlade: TemperatureSeriesPanel. """Let's go, but not actually do anything.""" self.mainFrame.setMode("fitting") self.treeCtrlMain.UnselectAll() self.mainFrame.switchRightPanel("blank") return - def onUp(self, event): # wxGlade: TemperatureSeriesPanel. + def onUp(self, event): # wxGlade: TemperatureSeriesPanel. """Move an item in the list up.""" index = self.listCtrlFiles.GetFirstSelected() if index > 0: temp = self.datasets[index] - self.datasets[index] = self.datasets[index-1] - self.datasets[index-1] = temp + self.datasets[index] = self.datasets[index - 1] + self.datasets[index - 1] = temp self.fillList() - self.listCtrlFiles.Select(index-1) + self.listCtrlFiles.Select(index - 1) return - def onDown(self, event): # wxGlade: TemperatureSeriesPanel. + def onDown(self, event): # wxGlade: TemperatureSeriesPanel. """Move an item in the list down.""" index = self.listCtrlFiles.GetFirstSelected() - if index > -1 and index != len(self.datasets)-1: + if index > -1 and index != len(self.datasets) - 1: temp = self.datasets[index] - self.datasets[index] = self.datasets[index+1] - self.datasets[index+1] = temp + self.datasets[index] = self.datasets[index + 1] + self.datasets[index + 1] = temp self.fillList() - self.listCtrlFiles.Select(index+1) + self.listCtrlFiles.Select(index + 1) return - def onAdd(self, event): # wxGlade: TemperatureSeriesPanel. + def onAdd(self, event): # wxGlade: TemperatureSeriesPanel. """Append files to the list.""" dir, filename = os.path.split(self.fullpath) if not dir: dir = self.mainFrame.workpath matchstring = "PDF data files (*.gr)|*.gr|PDF fit files (*.fgr)|*.fgr|PDF fit files (*.fit)|*.fit|PDF calculation files (*.cgr)|*.cgr|PDF calculation files (*.calc)|*.calc|All Files|*" - d = wx.FileDialog(None, "Choose files", dir, "", matchstring, - wx.FD_OPEN|wx.FD_FILE_MUST_EXIST|wx.FD_MULTIPLE) + d = wx.FileDialog( + None, + "Choose files", + dir, + "", + matchstring, + wx.FD_OPEN | wx.FD_FILE_MUST_EXIST | wx.FD_MULTIPLE, + ) paths = [] if d.ShowModal() == wx.ID_OK: paths = d.GetPaths() @@ -200,14 +223,17 @@ def onAdd(self, event): # wxGlade: TemperatureSeriesPanel. # Look for the temperature in the filename temperature = 300.0 - rx = {'f' : r'(?:\d+(?:\.\d*)?|\d*\.\d+)' } + rx = {"f": r"(?:\d+(?:\.\d*)?|\d*\.\d+)"} # Search for T123, t123, Temp123, temp123, 123k, 123K. # Some filenames fool this, e.g. "test1.dat" will match '1' since it # is preceeded by a 't'. # Is there a better regexp? Probably... - regexp = r"""(?:[Tt](?:emp(?:erature)?)?(%(f)s))| + regexp = ( + r"""(?:[Tt](?:emp(?:erature)?)?(%(f)s))| (?:(? temperature = float(res.groups()[1]) else: # Look in the file - infile = open(path, 'r') + infile = open(path, "r") datastring = infile.read() infile.close() # Look for it first in the file - res = re.search(r'^#+ start data\s*(?:#.*\s+)*', datastring, re.M) + res = re.search(r"^#+ start data\s*(?:#.*\s+)*", datastring, re.M) # start_data is position where the first data line starts if res: start_data = res.end() else: - res = re.search(r'^[^#]', datastring, re.M) + res = re.search(r"^[^#]", datastring, re.M) if res: start_data = res.start() else: @@ -238,16 +264,17 @@ def onAdd(self, event): # wxGlade: TemperatureSeriesPanel. if res: temperature = float(res.groups()[0]) # Add the new path - if temperature <= 0: temperature = 300.0 + if temperature <= 0: + temperature = 300.0 newdatasets.append([temperature, path]) # DONT Sort the new paths according to temperature - #newdatasets.sort() + # newdatasets.sort() self.datasets.extend(newdatasets) self.fillList() return - def onDelete(self, event): # wxGlade: TemperatureSeriesPanel. + def onDelete(self, event): # wxGlade: TemperatureSeriesPanel. """Delete selected files from the list.""" idxlist = [] item = self.listCtrlFiles.GetFirstSelected() @@ -261,18 +288,18 @@ def onDelete(self, event): # wxGlade: TemperatureSeriesPanel. self.fillList() return - def onColClick(self, event): # wxGlade: TemperatureSeriesPanel. + def onColClick(self, event): # wxGlade: TemperatureSeriesPanel. """Sort by temperature.""" column = event.GetColumn() # sort by temperature if column == 0: - sortkey = lambda tf : float(tf[0]) + sortkey = lambda tf: float(tf[0]) # sort by filename with numerical comparison of digits elif column == 1: filenames = [f for t, f in self.datasets] numericStringSort(filenames) order = dict(zip(filenames, range(len(filenames)))) - sortkey = lambda tf : order[tf[1]] + sortkey = lambda tf: order[tf[1]] # ignore unhandled columns else: return @@ -289,7 +316,8 @@ def fillList(self): cp = os.path.commonprefix(names) # We want to break at the last path/separator in the common prefix idx = cp.rfind(os.path.sep) - if idx == -1: idx = len(cp) + if idx == -1: + idx = len(cp) for temperature, filename in self.datasets: shortname = "..." + filename[idx:] # index = self.listCtrlFiles.InsertItem(sys.maxsize, str(temperature)) #doesn't work for windows @@ -301,7 +329,7 @@ def fillList(self): def treeSelectionUpdate(self, node): """Set the current fit when the tree selection changes.""" nodetype = self.treeCtrlMain.GetNodeType(node) - if nodetype == 'fit': + if nodetype == "fit": self.fit = self.treeCtrlMain.GetControlData(node) self.refresh() return @@ -321,12 +349,17 @@ def refresh(self): node = selections[0] nodetype = self.treeCtrlMain.GetNodeType(node) - if node and nodetype == "fit" \ - and self.fit and self.fit.hasDataSets() \ - and self.fit.hasStructures(): + if ( + node + and nodetype == "fit" + and self.fit + and self.fit.hasDataSets() + and self.fit.hasStructures() + ): self.goButton.Enable() else: self.goButton.Enable(False) return + # end of class TemperatureSeriesPanel diff --git a/src/diffpy/pdfgui/gui/tooltips.py b/src/diffpy/pdfgui/gui/tooltips.py index dc3fc59a..804c988d 100644 --- a/src/diffpy/pdfgui/gui/tooltips.py +++ b/src/diffpy/pdfgui/gui/tooltips.py @@ -16,10 +16,12 @@ """Tooltips for pdfgui panels. """ + def _expand_tooltip_aliases(ttps): "Replace aliased equivalent values {other} in tooltip strings." - isalias = lambda s: (s[1:-1] and s[::len(s) - 1] == '{}' and - s[1:-1].replace('_', '').isalnum()) + isalias = lambda s: ( + s[1:-1] and s[:: len(s) - 1] == "{}" and s[1:-1].replace("_", "").isalnum() + ) for n, t in list(ttps.items()): if not isalias(t): continue @@ -30,105 +32,104 @@ def _expand_tooltip_aliases(ttps): datasetconfigurepanel = { -# 'panelNameLabel' : '', # StaticText "Data Set Configuration" - 'radioBoxStype' : 'Radiation type', # RadioBox "Scatterer Type", choices=["Neutron", "X-ray"] - 'radioBoxSampling' : 'Fit sampling type', # RadioBox "Scatterer Type", choices=["Default", "Nyquist", "Custom"] -# 'labelDataRange' : '', # StaticText "Data Range" - 'textCtrlDataFrom' : 'Data r_min', # TextCtrl -# 'labelDataTo' : '', # StaticText "to" - 'textCtrlDataTo' : 'Data r_max', # TextCtrl -# 'labelFitRange' : '', # StaticText "Fit Range" - 'textCtrlDataStep' : 'Step size in the data', # TextCtrl - 'textCtrlFitFrom' : 'Fit r_min', # TextCtrl -# 'labelFitTo' : '', # StaticText "to" - 'textCtrlFitTo' : 'Fit r_max', # TextCtrl - 'textCtrlFitStep' : 'Step size in the fit', # TextCtrl -# 'labelScaleFactor' : '', # StaticText "Scale Factor" - 'textCtrlScaleFactor' : 'Data scale factor', # TextCtrl -# 'labelQmax' : '', # StaticText "Qmax" - 'textCtrlQmax' : 'Upper limit used for Fourier transform to obtain data PDF', # TextCtrl -# 'labelQdamp' : '', # StaticText "Qdamp" - 'textCtrlQdamp' : 'Resolution dampening factor', # TextCtrl -# 'labelQbroad' : '', # StaticText "Qbroad" - 'textCtrlQbroad' : 'Resolution peak broadening factor', # TextCtrl -# 'labelTemperature' : '', # StaticText "Temperature" - 'textCtrlTemperature' : 'Temperature at which the data were collected', # TextCtrl -# 'labelDoping' : '', # StaticText "Doping" - 'textCtrlDoping' : 'Sample characteristic doping level (if applicable)', # TextCtrl - } + # 'panelNameLabel' : '', # StaticText "Data Set Configuration" + "radioBoxStype": "Radiation type", # RadioBox "Scatterer Type", choices=["Neutron", "X-ray"] + "radioBoxSampling": "Fit sampling type", # RadioBox "Scatterer Type", choices=["Default", "Nyquist", "Custom"] + # 'labelDataRange' : '', # StaticText "Data Range" + "textCtrlDataFrom": "Data r_min", # TextCtrl + # 'labelDataTo' : '', # StaticText "to" + "textCtrlDataTo": "Data r_max", # TextCtrl + # 'labelFitRange' : '', # StaticText "Fit Range" + "textCtrlDataStep": "Step size in the data", # TextCtrl + "textCtrlFitFrom": "Fit r_min", # TextCtrl + # 'labelFitTo' : '', # StaticText "to" + "textCtrlFitTo": "Fit r_max", # TextCtrl + "textCtrlFitStep": "Step size in the fit", # TextCtrl + # 'labelScaleFactor' : '', # StaticText "Scale Factor" + "textCtrlScaleFactor": "Data scale factor", # TextCtrl + # 'labelQmax' : '', # StaticText "Qmax" + "textCtrlQmax": "Upper limit used for Fourier transform to obtain data PDF", # TextCtrl + # 'labelQdamp' : '', # StaticText "Qdamp" + "textCtrlQdamp": "Resolution dampening factor", # TextCtrl + # 'labelQbroad' : '', # StaticText "Qbroad" + "textCtrlQbroad": "Resolution peak broadening factor", # TextCtrl + # 'labelTemperature' : '', # StaticText "Temperature" + "textCtrlTemperature": "Temperature at which the data were collected", # TextCtrl + # 'labelDoping' : '', # StaticText "Doping" + "textCtrlDoping": "Sample characteristic doping level (if applicable)", # TextCtrl +} datasetconstraintpanel = { - 'panelNameLabel' : '', # StaticText "Data Set Constraints" - 'labelScaleFactor' : '', # StaticText "Scale Factor" - 'textCtrlScaleFactor' : 'Data scale factor', # TextCtrl - 'labelQdamp' : '', # StaticText "Qdamp" - 'textCtrlQdamp' : 'Resolution dampening factor', # TextCtrl - 'labelQbroad' : '', # StaticText "Qbroad" - 'textCtrlQbroad' : 'Resolution peak broadening factor', # TextCtrl - } + "panelNameLabel": "", # StaticText "Data Set Constraints" + "labelScaleFactor": "", # StaticText "Scale Factor" + "textCtrlScaleFactor": "Data scale factor", # TextCtrl + "labelQdamp": "", # StaticText "Qdamp" + "textCtrlQdamp": "Resolution dampening factor", # TextCtrl + "labelQbroad": "", # StaticText "Qbroad" + "textCtrlQbroad": "Resolution peak broadening factor", # TextCtrl +} datasetresultspanel = { - 'panelNameLabel' : '', # StaticText "Data Set Results" - 'labelScaleFactor' : '', # StaticText "Scale Factor" - 'textCtrlScaleFactor' : 'Data scale factor', # TextCtrl - 'labelQdamp' : '', # StaticText "Qdamp" - 'textCtrlQdamp' : 'Resolution dampening factor', # TextCtrl - 'labelQbroad' : '', # StaticText "Qbroad" - 'textCtrlQbroad' : 'Resolution peak broadening factor', # TextCtrl - } - + "panelNameLabel": "", # StaticText "Data Set Results" + "labelScaleFactor": "", # StaticText "Scale Factor" + "textCtrlScaleFactor": "Data scale factor", # TextCtrl + "labelQdamp": "", # StaticText "Qdamp" + "textCtrlQdamp": "Resolution dampening factor", # TextCtrl + "labelQbroad": "", # StaticText "Qbroad" + "textCtrlQbroad": "Resolution peak broadening factor", # TextCtrl +} dopingseriespanel = { -# 'instructionsLabel' : '', # StaticText "Select a fit from the tree on the left then add datasets and assign\ndoping elements and values below. If you have not set up a fit to be\nthe template for the series, hit cancel and rerun this macro once a\nfit has been created." -# 'labelBaseElement' : '', # StaticText "Base element" -# 'textCtrlBaseElement' : '', # TextCtrl -# 'labelDopant' : '', # StaticText "Dopant" -# 'textCtrlDopant' : '', # TextCtrl - 'listCtrlFiles' : 'Click header to sort by doping', # AutoWidthListCtrl -# 'buttonUp' : '', # BitmapButton -# 'buttonDown' : '', # BitmapButton -# 'buttonAdd' : '', # Button "Add" -# 'buttonDelete' : '', # Button "Delete" -# 'goButton' : '', # Button "OK" -# 'cancelButton' : '', # Button "Cancel" - } + # 'instructionsLabel' : '', # StaticText "Select a fit from the tree on the left then add datasets and assign\ndoping elements and values below. If you have not set up a fit to be\nthe template for the series, hit cancel and rerun this macro once a\nfit has been created." + # 'labelBaseElement' : '', # StaticText "Base element" + # 'textCtrlBaseElement' : '', # TextCtrl + # 'labelDopant' : '', # StaticText "Dopant" + # 'textCtrlDopant' : '', # TextCtrl + "listCtrlFiles": "Click header to sort by doping", # AutoWidthListCtrl + # 'buttonUp' : '', # BitmapButton + # 'buttonDown' : '', # BitmapButton + # 'buttonAdd' : '', # Button "Add" + # 'buttonDelete' : '', # Button "Delete" + # 'goButton' : '', # Button "OK" + # 'cancelButton' : '', # Button "Cancel" +} -phasepanel = _expand_tooltip_aliases({ -# 'sizerLatticeParameters_staticbox' : '', # StaticBox -# 'sizerAdditionalParameters_staticbox' : '', # StaticBox -# 'sizerAtoms_staticbox' : '', # StaticBox -# 'sizerPanelName_staticbox' : '', # StaticBox -# 'labelPanelName' : '', # StaticText "Phase Configuration" - 'labelA' : '{textCtrlA}', # StaticText "a" - 'textCtrlA' : 'Lattice parameter a', # TextCtrl - 'labelB' : '{textCtrlB}', # StaticText "b" - 'textCtrlB' : 'Lattice parameter b', # TextCtrl - 'labelC' : '{textCtrlC}', # StaticText "c" - 'textCtrlC' : 'Lattice parameter c', # TextCtrl - 'labelAlpha' : '{textCtrlAlpha}', # StaticText "alpha" - 'textCtrlAlpha' : 'Lattice angle alpha', # TextCtrl - 'labelBeta' : '{textCtrlBeta}', # StaticText "beta" - 'textCtrlBeta' : 'Lattice angle beta', # TextCtrl - 'labelGamma' : '{textCtrlGamma}', # StaticText "gamma" - 'textCtrlGamma' : 'Lattice angle gamma', # TextCtrl - 'labelScaleFactor' : '{textCtrlScaleFactor}', # StaticText "Scale Factor" - 'textCtrlScaleFactor' : 'Phase scale factor', # TextCtrl - 'labelDelta1' : '{textCtrlDelta1}', # StaticText "delta1" - 'textCtrlDelta1' : 'Linear atomic correlation factor', # TextCtrl - 'labelDelta2' : '{textCtrlDelta2}', # StaticText "delta2" - 'textCtrlDelta2' : 'Quadratic atomic correlation factor', # TextCtrl - 'labelSratio' : '{textCtrlSratio}', # StaticText "sratio" - 'textCtrlSratio' : 'Low r peak sharpening', # TextCtrl - 'labelRcut' : '{textCtrlRcut}', # StaticText "rcut" - 'textCtrlRcut' : 'Peak sharpening cutoff', # TextCtrl - 'labelStepcut' : '{textCtrlStepcut}', # StaticText "stepcut" - 'textCtrlStepcut' : 'Cutoff for profile step-function', #TextCtrl - 'labelSpdiameter' : '{textCtrlSpdiameter}', # StaticText "Spdiameter" - 'textCtrlSpdiameter' : 'Spherical nanoparticle amplitude correction', -# 'labelIncludedPairs' : '', # StaticText "Included Pairs" - 'textCtrlIncludedPairs' : -"""[!]{element|indexOrRange|all}-[!]{element|indexOrRange|all} +phasepanel = _expand_tooltip_aliases( + { + # 'sizerLatticeParameters_staticbox' : '', # StaticBox + # 'sizerAdditionalParameters_staticbox' : '', # StaticBox + # 'sizerAtoms_staticbox' : '', # StaticBox + # 'sizerPanelName_staticbox' : '', # StaticBox + # 'labelPanelName' : '', # StaticText "Phase Configuration" + "labelA": "{textCtrlA}", # StaticText "a" + "textCtrlA": "Lattice parameter a", # TextCtrl + "labelB": "{textCtrlB}", # StaticText "b" + "textCtrlB": "Lattice parameter b", # TextCtrl + "labelC": "{textCtrlC}", # StaticText "c" + "textCtrlC": "Lattice parameter c", # TextCtrl + "labelAlpha": "{textCtrlAlpha}", # StaticText "alpha" + "textCtrlAlpha": "Lattice angle alpha", # TextCtrl + "labelBeta": "{textCtrlBeta}", # StaticText "beta" + "textCtrlBeta": "Lattice angle beta", # TextCtrl + "labelGamma": "{textCtrlGamma}", # StaticText "gamma" + "textCtrlGamma": "Lattice angle gamma", # TextCtrl + "labelScaleFactor": "{textCtrlScaleFactor}", # StaticText "Scale Factor" + "textCtrlScaleFactor": "Phase scale factor", # TextCtrl + "labelDelta1": "{textCtrlDelta1}", # StaticText "delta1" + "textCtrlDelta1": "Linear atomic correlation factor", # TextCtrl + "labelDelta2": "{textCtrlDelta2}", # StaticText "delta2" + "textCtrlDelta2": "Quadratic atomic correlation factor", # TextCtrl + "labelSratio": "{textCtrlSratio}", # StaticText "sratio" + "textCtrlSratio": "Low r peak sharpening", # TextCtrl + "labelRcut": "{textCtrlRcut}", # StaticText "rcut" + "textCtrlRcut": "Peak sharpening cutoff", # TextCtrl + "labelStepcut": "{textCtrlStepcut}", # StaticText "stepcut" + "textCtrlStepcut": "Cutoff for profile step-function", # TextCtrl + "labelSpdiameter": "{textCtrlSpdiameter}", # StaticText "Spdiameter" + "textCtrlSpdiameter": "Spherical nanoparticle amplitude correction", + # 'labelIncludedPairs' : '', # StaticText "Included Pairs" + "textCtrlIncludedPairs": """[!]{element|indexOrRange|all}-[!]{element|indexOrRange|all} Examples: all-all all possible pairs Na-Na only Na-Na pairs @@ -137,58 +138,53 @@ def _expand_tooltip_aliases(ttps): Na-1:4 pairs of Na and first 4 atoms all-all, !Cl-!Cl exclude any pairs containing Cl all-all, !Cl-, -!Cl same as previous -1-all only pairs including the first atom""", # TextCtrl "all-all" -# 'gridAtoms' : '', # AutoWidthLabelsGrid -}) +1-all only pairs including the first atom""", # TextCtrl "all-all" + # 'gridAtoms' : '', # AutoWidthLabelsGrid + } +) plotpanel = { -# 'xDataCombo' : '', # ComboBox -# 'yDataList' : '', # KeyEventsListCtrl - 'offsetLabel' : 'The vertical gap between stacked plots', # StaticText "offset" -# 'offsetTextCtrl' : '', # TextCtrl - 'plotButton' : 'Plot the selected data', # Button "Plot" - 'resetButton' : 'Reset the plot configuration', # Button "Reset" - } + # 'xDataCombo' : '', # ComboBox + # 'yDataList' : '', # KeyEventsListCtrl + "offsetLabel": "The vertical gap between stacked plots", # StaticText "offset" + # 'offsetTextCtrl' : '', # TextCtrl + "plotButton": "Plot the selected data", # Button "Plot" + "resetButton": "Reset the plot configuration", # Button "Reset" +} preferencespanel = { - 'structureDirCheckBox' : ( + "structureDirCheckBox": ( "Remember the structures directory across sessions. " "If unchecked, the initial structures directory will " "default to the current path." ), - - 'dataDirCheckBox' : ( + "dataDirCheckBox": ( "Remember the data set directory across sessions. " "If unchecked, the initial data set directory will " "default to the current path." ), - - 'textCtrlViewer' : ( - "The name of the structure viewer executable, " - "e.g., 'atomeye' or 'pymol'." + "textCtrlViewer": ( + "The name of the structure viewer executable, " "e.g., 'atomeye' or 'pymol'." ), - - 'textCtrlArgument' : \ - """\ + "textCtrlArgument": """\ The command-line arguments to the structure viewer. '%s' represents the file name that will be passed to the viewer. Command-line switches placed here will be passed as well. E. g. '%s' or '-c %s' (for pymol).\ """, - - 'choiceFormat' : 'Choose a file format the structure viewer accepts.' + "choiceFormat": "Choose a file format the structure viewer accepts.", } temperatureseriespanel = { -# 'instructionsLabel' : '', # StaticText "Select a fit from the tree on the left then add datasets and assign\ntemperatues below. If you have not set up a fit to be the template\nfor the series, hit cancel and rerun this macro once a fit has been\ncreated." - 'listCtrlFiles' : 'Click header to sort by temperature', # AutoWidthListCtrl -# 'buttonUp' : '', # BitmapButton -# 'buttonDown' : '', # BitmapButton -# 'buttonAdd' : '', # Button "Add" -# 'buttonDelete' : '', # Button "Delete" -# 'goButton' : '', # Button "OK" -# 'cancelButton' : '', # Button "Cancel" - } + # 'instructionsLabel' : '', # StaticText "Select a fit from the tree on the left then add datasets and assign\ntemperatues below. If you have not set up a fit to be the template\nfor the series, hit cancel and rerun this macro once a fit has been\ncreated." + "listCtrlFiles": "Click header to sort by temperature", # AutoWidthListCtrl + # 'buttonUp' : '', # BitmapButton + # 'buttonDown' : '', # BitmapButton + # 'buttonAdd' : '', # Button "Add" + # 'buttonDelete' : '', # Button "Delete" + # 'goButton' : '', # Button "OK" + # 'cancelButton' : '', # Button "Cancel" +} diff --git a/src/diffpy/pdfgui/gui/welcomepanel.py b/src/diffpy/pdfgui/gui/welcomepanel.py index 048aa027..bd64844c 100644 --- a/src/diffpy/pdfgui/gui/welcomepanel.py +++ b/src/diffpy/pdfgui/gui/welcomepanel.py @@ -39,10 +39,12 @@ def __set_properties(self): def __do_layout(self): sizer_1 = wx.BoxSizer(wx.HORIZONTAL) sizer_2 = wx.BoxSizer(wx.VERTICAL) - sizer_2.Add(self.bitmap_1, 0, - wx.ALIGN_CENTER_HORIZONTAL|wx.ALIGN_CENTER_VERTICAL, 0) - sizer_1.Add(sizer_2, 1, - wx.ALIGN_CENTER_HORIZONTAL|wx.ALIGN_CENTER_VERTICAL, 0) + sizer_2.Add( + self.bitmap_1, 0, wx.ALIGN_CENTER_HORIZONTAL | wx.ALIGN_CENTER_VERTICAL, 0 + ) + sizer_1.Add( + sizer_2, 1, wx.ALIGN_CENTER_HORIZONTAL | wx.ALIGN_CENTER_VERTICAL, 0 + ) self.SetSizer(sizer_1) sizer_1.Fit(self) return @@ -51,4 +53,5 @@ def __do_layout(self): def refresh(self): return + # end of class WelcomePanel diff --git a/src/diffpy/pdfgui/gui/wxextensions/autowidthlabelsgrid.py b/src/diffpy/pdfgui/gui/wxextensions/autowidthlabelsgrid.py index f722ed41..a980d764 100644 --- a/src/diffpy/pdfgui/gui/wxextensions/autowidthlabelsgrid.py +++ b/src/diffpy/pdfgui/gui/wxextensions/autowidthlabelsgrid.py @@ -21,12 +21,14 @@ import wx import wx.grid + class AutoWidthLabelsGrid(wx.grid.Grid): - '''wx grid which allows lables auto sizing''' -# def __init__(self, parent, state, size): -# wx.grid.Grid.__init__(self, parent, state, size) + """wx grid which allows lables auto sizing""" + + # def __init__(self, parent, state, size): + # wx.grid.Grid.__init__(self, parent, state, size) - def AutosizeLabels(self,rows=True,cols=False): + def AutosizeLabels(self, rows=True, cols=False): # Common setup. devContext = wx.ScreenDC() devContext.SetFont(self.GetLabelFont()) @@ -36,7 +38,9 @@ def AutosizeLabels(self,rows=True,cols=False): maxWidth = 0 curRow = self.GetNumberRows() - 1 while curRow >= 0: - curWidth = devContext.GetTextExtent("M%s"%(self.GetRowLabelValue(curRow)))[0] + curWidth = devContext.GetTextExtent( + "M%s" % (self.GetRowLabelValue(curRow)) + )[0] if curWidth > maxWidth: maxWidth = curWidth curRow = curRow - 1 @@ -47,7 +51,9 @@ def AutosizeLabels(self,rows=True,cols=False): maxHeight = 0 curCol = self.GetNumberCols() - 1 while curCol >= 0: - (w,h,d,l) = devContext.GetFullTextExtent(self.GetColLabelValue(curCol)) + (w, h, d, l) = devContext.GetFullTextExtent( + self.GetColLabelValue(curCol) + ) curHeight = h + d + l + 4 if curHeight > maxHeight: maxHeight = curHeight @@ -55,4 +61,5 @@ def AutosizeLabels(self,rows=True,cols=False): self.SetColLabelSize(maxHeight) return + # End of class AutoWidthLabelsGrid diff --git a/src/diffpy/pdfgui/gui/wxextensions/listctrls.py b/src/diffpy/pdfgui/gui/wxextensions/listctrls.py index 90f04d71..2ecb100b 100644 --- a/src/diffpy/pdfgui/gui/wxextensions/listctrls.py +++ b/src/diffpy/pdfgui/gui/wxextensions/listctrls.py @@ -30,18 +30,27 @@ class AutoWidthListCtrl(wx12.ListCtrl, listmix.ListCtrlAutoWidthMixin): """wxListCtrl subclass that automatically adjusts its column width.""" - def __init__(self, parent, ID, pos=wx.DefaultPosition, - size=wx.DefaultSize, style=0, *args, **kwargs): + + def __init__( + self, + parent, + ID, + pos=wx.DefaultPosition, + size=wx.DefaultSize, + style=0, + *args, + **kwargs + ): wx12.ListCtrl.__init__(self, parent, ID, pos, size, style, *args, **kwargs) listmix.ListCtrlAutoWidthMixin.__init__(self) def clearSelections(self): """Clear all selections in the list.""" - for item in range( self.GetItemCount() ): + for item in range(self.GetItemCount()): self.Select(item, on=0) return - def setSelection(self, itemtext = None): + def setSelection(self, itemtext=None): """Convenience function for simple selection of a list item by label. itemtext -- The label of the item to select. If itemtext is None @@ -57,8 +66,11 @@ def setSelection(self, itemtext = None): self.Select(item) self.Focus(item) return item + + # end AutoWidthListCtrl + class ColumnSortListCtrl(AutoWidthListCtrl, listmix.ColumnSorterMixin): """AutoWidthListCtrl subclass that sorts its columns when the column header is pressed. @@ -71,10 +83,18 @@ class ColumnSortListCtrl(AutoWidthListCtrl, listmix.ColumnSorterMixin): columns. The sorting routine sorts the items in the ListCtrl by the entries in this tuple. """ - def __init__(self, parent, ID, pos=wx.DefaultPosition, - size=wx.DefaultSize, style=0, *args, **kwargs): - AutoWidthListCtrl.__init__(self, parent, ID, pos, size, style, - *args, **kwargs) + + def __init__( + self, + parent, + ID, + pos=wx.DefaultPosition, + size=wx.DefaultSize, + style=0, + *args, + **kwargs + ): + AutoWidthListCtrl.__init__(self, parent, ID, pos, size, style, *args, **kwargs) listmix.ListCtrlAutoWidthMixin.__init__(self) def GetListCtrl(self): @@ -104,24 +124,34 @@ def makeIDM(self): for i in range(numrow): infolist = [] for j in range(numcol): - infolist.append( self.GetItem(i,j).GetText() ) - self.itemDataMap[i+1] = tuple(infolist) - self.SetItemData(i, i+1) + infolist.append(self.GetItem(i, j).GetText()) + self.itemDataMap[i + 1] = tuple(infolist) + self.SetItemData(i, i + 1) return + # end ColumnSortListCtrl + class KeyEventsListCtrl(ColumnSortListCtrl): """ColumnSortListCtrl that catches key events and selects the item that matches. It only searches for items in the first column. """ - def __init__(self, parent, id, pos=wx.DefaultPosition, size=wx.DefaultSize, - style=0, *args, **kwargs): - ColumnSortListCtrl.__init__(self, parent, id, pos, size, style, *args, - **kwargs) - self.typedText = '' + + def __init__( + self, + parent, + id, + pos=wx.DefaultPosition, + size=wx.DefaultSize, + style=0, + *args, + **kwargs + ): + ColumnSortListCtrl.__init__(self, parent, id, pos, size, style, *args, **kwargs) + self.typedText = "" self.Bind(wx.EVT_KEY_DOWN, self.OnKey) def findPrefix(self, prefix): @@ -138,7 +168,6 @@ def findPrefix(self, prefix): return -1 - def OnKey(self, evt): key = evt.GetKeyCode() @@ -171,12 +200,13 @@ def OnKey(self, evt): self.setSelection(itemtext) else: - self.typedText = '' + self.typedText = "" evt.Skip() def OnKeyDown(self, evt): pass + # End of class KeyEventsListCtrl # verify inheritance of all ListCtrl classes diff --git a/src/diffpy/pdfgui/gui/wxextensions/paneldialog.py b/src/diffpy/pdfgui/gui/wxextensions/paneldialog.py index 136711d4..2106c15f 100644 --- a/src/diffpy/pdfgui/gui/wxextensions/paneldialog.py +++ b/src/diffpy/pdfgui/gui/wxextensions/paneldialog.py @@ -22,11 +22,13 @@ import wx + class PanelDialog(wx.Dialog): """This class will turn any panel into a dialog. Using this makes for quicker development and encourages the developer to design a gui as a collection of panels, instead of a monolithic mega-panel. """ + def __init__(self, *args, **kwds): """Initialize the PanelDialog. @@ -43,11 +45,10 @@ def __init__(self, *args, **kwds): the argument. """ if not hasattr(kwds, "style"): - kwds["style"] = wx.DEFAULT_DIALOG_STYLE|wx.RESIZE_BORDER + kwds["style"] = wx.DEFAULT_DIALOG_STYLE | wx.RESIZE_BORDER wx.Dialog.__init__(self, *args, **kwds) return - def setPanel(self, panel): """Call this method to add the panel to the dialog.""" self.panel = panel @@ -68,4 +69,5 @@ def __do_layout(self): self.Layout() return + # End of class PanelDialog diff --git a/src/diffpy/pdfgui/gui/wxextensions/textctrlutils.py b/src/diffpy/pdfgui/gui/wxextensions/textctrlutils.py index 7eaa0847..496b117f 100644 --- a/src/diffpy/pdfgui/gui/wxextensions/textctrlutils.py +++ b/src/diffpy/pdfgui/gui/wxextensions/textctrlutils.py @@ -20,6 +20,7 @@ import wx + def textCtrlAsGridCell(panel, event): """Process a textCtrl key event as if the textCtrl was a grid cell. diff --git a/src/diffpy/pdfgui/gui/wxextensions/validators.py b/src/diffpy/pdfgui/gui/wxextensions/validators.py index e2ac04dc..51688889 100644 --- a/src/diffpy/pdfgui/gui/wxextensions/validators.py +++ b/src/diffpy/pdfgui/gui/wxextensions/validators.py @@ -26,6 +26,7 @@ import wx import string + class TextValidator(wx.Validator): """This validator is designed to check text input for wxTextCtrls. (It might have uses in other widgets.) It can validate for letters only, digits only, @@ -60,7 +61,7 @@ def Validate(self, win): elif self.flag == DIGIT_ONLY: if self.allowNeg: - val1 = val[:1].lstrip('-') + val[1:] + val1 = val[:1].lstrip("-") + val[1:] else: val1 = val return val1.isdigit() @@ -99,14 +100,14 @@ def OnChar(self, event): if self.flag == DIGIT_ONLY: newval1 = newval if self.allowNeg: - newval1 = newval[:1].lstrip('-') + newval[1:] + newval1 = newval[:1].lstrip("-") + newval[1:] if newval1.isdigit(): event.Skip() return if self.flag == FLOAT_ONLY: try: - x = float(newval+"1") # Catches "1e", a float to be + x = float(newval + "1") # Catches "1e", a float to be if x >= 0 or self.allowNeg: event.Skip() return @@ -128,4 +129,5 @@ def TransferToWindow(self): def TransferFromWindow(self): return True + # End of class TextValidator diff --git a/src/diffpy/pdfgui/gui/wxextensions/wx12.py b/src/diffpy/pdfgui/gui/wxextensions/wx12.py index 127adc51..4db4b455 100644 --- a/src/diffpy/pdfgui/gui/wxextensions/wx12.py +++ b/src/diffpy/pdfgui/gui/wxextensions/wx12.py @@ -25,51 +25,57 @@ import types import wx -WX3 = (wx.VERSION[0] == 3) -WX4 = (wx.VERSION[0] == 4) +WX3 = wx.VERSION[0] == 3 +WX4 = wx.VERSION[0] == 4 # ---------------------------------------------------------------------------- -class Menu(wx.Menu): +class Menu(wx.Menu): def Append(self, *args, **kwargs): na = len(args) if isinstance(args[0], wx.MenuItem): return super(Menu, self).AppendItem(*args, **kwargs) if na > 2 and isinstance(args[2], wx.Menu): return super(Menu, self).AppendMenu(*args, **kwargs) - plain_append = ( - isinstance(args[0], int) and - (na > 1 and isinstance(args[1], str) or 'item' in kwargs)) + plain_append = isinstance(args[0], int) and ( + na > 1 and isinstance(args[1], str) or "item" in kwargs + ) if plain_append: return super(Menu, self).Append(*args, **kwargs) assert False, "unexpected argument types" + if WX4: Menu = wx.Menu # ---------------------------------------------------------------------------- + class ListCtrl(wx.ListCtrl): InsertItem = wx.ListCtrl.InsertStringItem SetItem = wx.ListCtrl.SetStringItem + if WX4: ListCtrl = wx.ListCtrl # ---------------------------------------------------------------------------- + class TreeCtrl(wx.TreeCtrl): GetItemData = wx.TreeCtrl.GetPyData SetItemData = wx.TreeCtrl.SetPyData + if WX4: TreeCtrl = wx.TreeCtrl # wx.ToolBar ----------------------------------------------------------------- + def AddTool(self, *args, **kwargs): return super(wx.ToolBar, self).AddLabelTool(*args, **kwargs) @@ -79,6 +85,7 @@ def patchToolBarMethods(toolbar): toolbar.AddTool = types.MethodType(AddTool, toolbar) return + # Functions ------------------------------------------------------------------ IsMainThread = wx.Thread_IsMain if WX3 else wx.IsMainThread diff --git a/src/diffpy/pdfgui/tests/__init__.py b/src/diffpy/pdfgui/tests/__init__.py index d6f9b866..6de8a6d6 100644 --- a/src/diffpy/pdfgui/tests/__init__.py +++ b/src/diffpy/pdfgui/tests/__init__.py @@ -19,8 +19,8 @@ import unittest -def testsuite(pattern=''): - '''Create a unit tests suite for diffpy.pdfgui package. +def testsuite(pattern=""): + """Create a unit tests suite for diffpy.pdfgui package. Parameters ---------- @@ -33,14 +33,15 @@ def testsuite(pattern=''): ------- suite : `unittest.TestSuite` The TestSuite object containing the matching tests. - ''' + """ import re from os.path import dirname from itertools import chain from pkg_resources import resource_filename + loader = unittest.defaultTestLoader - thisdir = resource_filename(__name__, '') - depth = __name__.count('.') + 1 + thisdir = resource_filename(__name__, "") + depth = __name__.count(".") + 1 topdir = thisdir for i in range(depth): topdir = dirname(topdir) @@ -50,12 +51,12 @@ def testsuite(pattern=''): rx = re.compile(pattern) tsuites = list(chain.from_iterable(suite_all)) tsok = all(isinstance(ts, unittest.TestSuite) for ts in tsuites) - if not tsok: # pragma: no cover + if not tsok: # pragma: no cover return suite_all tcases = chain.from_iterable(tsuites) for tc in tcases: - tcwords = tc.id().split('.') - shortname = '.'.join(tcwords[-3:]) + tcwords = tc.id().split(".") + shortname = ".".join(tcwords[-3:]) if rx.search(shortname): suite.addTest(tc) # verify all tests are found for an empty pattern. @@ -64,12 +65,12 @@ def testsuite(pattern=''): def test(): - '''Execute all unit tests for the diffpy.pdfgui package. + """Execute all unit tests for the diffpy.pdfgui package. Returns ------- result : `unittest.TestResult` - ''' + """ suite = testsuite() runner = unittest.TextTestRunner() result = runner.run(suite) @@ -77,19 +78,20 @@ def test(): def testdeps(): - '''Execute all unit tests for diffpy.pdfgui and its dependencies. + """Execute all unit tests for diffpy.pdfgui and its dependencies. Returns ------- result : `unittest.TestResult` - ''' + """ from importlib import import_module - modulenames = ''' + + modulenames = """ diffpy.pdfgui.tests diffpy.structure.tests diffpy.pdffit2.tests diffpy.utils.tests - '''.split() + """.split() suite = unittest.TestSuite() for mname in modulenames: mod = import_module(mname) @@ -98,4 +100,5 @@ def testdeps(): result = runner.run(suite) return result + # End of file diff --git a/src/diffpy/pdfgui/tests/debug.py b/src/diffpy/pdfgui/tests/debug.py index b80846c9..5dd08480 100644 --- a/src/diffpy/pdfgui/tests/debug.py +++ b/src/diffpy/pdfgui/tests/debug.py @@ -22,10 +22,11 @@ """ -if __name__ == '__main__': +if __name__ == "__main__": import sys from diffpy.pdfgui.tests import testsuite - pattern = sys.argv[1] if len(sys.argv) > 1 else '' + + pattern = sys.argv[1] if len(sys.argv) > 1 else "" suite = testsuite(pattern) suite.debug() diff --git a/src/diffpy/pdfgui/tests/run.py b/src/diffpy/pdfgui/tests/run.py index de665b3e..e3ea564d 100644 --- a/src/diffpy/pdfgui/tests/run.py +++ b/src/diffpy/pdfgui/tests/run.py @@ -19,15 +19,18 @@ """ -if __name__ == '__main__': +if __name__ == "__main__": import sys + # show warnings by default if not sys.warnoptions: import os, warnings + warnings.simplefilter("default") # also affect subprocesses os.environ["PYTHONWARNINGS"] = "default" from diffpy.pdfgui.tests import test + # produce zero exit code for a successful test sys.exit(not test().wasSuccessful()) diff --git a/src/diffpy/pdfgui/tests/rundeps.py b/src/diffpy/pdfgui/tests/rundeps.py index 31e02fee..6d2aabbd 100644 --- a/src/diffpy/pdfgui/tests/rundeps.py +++ b/src/diffpy/pdfgui/tests/rundeps.py @@ -19,9 +19,10 @@ """ -if __name__ == '__main__': +if __name__ == "__main__": import sys from diffpy.pdfgui.tests import testdeps + # produce zero exit code for a successful test sys.exit(not testdeps().wasSuccessful()) diff --git a/src/diffpy/pdfgui/tests/showphasenotebookpanel.py b/src/diffpy/pdfgui/tests/showphasenotebookpanel.py index 4a5381b2..18fb52ed 100644 --- a/src/diffpy/pdfgui/tests/showphasenotebookpanel.py +++ b/src/diffpy/pdfgui/tests/showphasenotebookpanel.py @@ -37,11 +37,10 @@ def __init__(self, *args, **kwds): # choke, treeCtrlMain.GetSelections() emulation self.window.treeCtrlMain = self.window self.window.treeCtrlMain.GetSelections = self.dummy_dict - #self.window.treeCtrlMain.GetBranchType = self.dummy_true + # self.window.treeCtrlMain.GetBranchType = self.dummy_true self.window.quitting = False self.test() - def dummy(self, *args, **kwds): pass @@ -51,10 +50,9 @@ def dummy_dict(self, *args, **kwds): def dummy_true(self, *args, **kwds): return True - def test(self): - '''Testing code goes here''' - project = LoadProject(datafile('lcmo.ddp')) + """Testing code goes here""" + project = LoadProject(datafile("lcmo.ddp")) fstru = project.getPhases()[0] self.window.configuration = fstru self.window.results = fstru.refined @@ -70,7 +68,7 @@ def OnInit(self): return True -if __name__ == '__main__': +if __name__ == "__main__": app = MyApp(0) app.MainLoop() diff --git a/src/diffpy/pdfgui/tests/testaboutdialog.py b/src/diffpy/pdfgui/tests/testaboutdialog.py index 1e1131f9..df2d011c 100644 --- a/src/diffpy/pdfgui/tests/testaboutdialog.py +++ b/src/diffpy/pdfgui/tests/testaboutdialog.py @@ -26,8 +26,8 @@ # ---------------------------------------------------------------------------- -class TestDialogAbout(GUITestCase): +class TestDialogAbout(GUITestCase): def setUp(self): self.app = wx.App() self.dialog = aboutdialog.DialogAbout(None) @@ -38,31 +38,30 @@ def tearDown(self): self.app.Destroy() return - def _clickbutton(self, button): e = wx.CommandEvent(wx.EVT_BUTTON.typeId, button.Id) self.dialog.ProcessEvent(e) return - def test_LogoClicks(self): "Check handling of clicks on various logos" d = self.dialog - stealurl = lambda u: setattr(self, 'url', u) + stealurl = lambda u: setattr(self, "url", u) with overridewebbrowser(stealurl): self._clickbutton(d.bitmap_button_nsf) - self.assertTrue(self.url.endswith('www.nsf.gov')) + self.assertTrue(self.url.endswith("www.nsf.gov")) self._clickbutton(d.bitmap_button_danse) - self.assertTrue(self.url.endswith('danse.us')) + self.assertTrue(self.url.endswith("danse.us")) self._clickbutton(d.bitmap_button_msu) - self.assertTrue(self.url.endswith('www.msu.edu')) + self.assertTrue(self.url.endswith("www.msu.edu")) self._clickbutton(d.bitmap_button_columbia) - self.assertTrue(self.url.endswith('www.columbia.edu')) + self.assertTrue(self.url.endswith("www.columbia.edu")) return + # End of class TestDialogAbout # ---------------------------------------------------------------------------- -if __name__ == '__main__': +if __name__ == "__main__": unittest.main() diff --git a/src/diffpy/pdfgui/tests/testcalculation.py b/src/diffpy/pdfgui/tests/testcalculation.py index 6a3cfc1c..6ab9e7c9 100644 --- a/src/diffpy/pdfgui/tests/testcalculation.py +++ b/src/diffpy/pdfgui/tests/testcalculation.py @@ -24,44 +24,38 @@ ############################################################################## class TestCalculation(unittest.TestCase): - def setUp(self): - self.calc = Calculation('calc') + self.calc = Calculation("calc") return def tearDown(self): return -# def test___init__(self): -# """check Calculation.__init__() -# """ -# return -# -# def test__getStrId(self): -# """check Calculation._getStrId() -# """ -# return + # def test___init__(self): + # """check Calculation.__init__() + # """ + # return + # + # def test__getStrId(self): + # """check Calculation._getStrId() + # """ + # return def test_setRGrid(self): - """check Calculation.setRGrid() - """ + """check Calculation.setRGrid()""" # helper function def rgriddata(calc): rv = (calc.rmin, calc.rstep, calc.rmax, calc.rlen) return rv + # original data: rgd0 = rgriddata(self.calc) # test input argument checks - self.assertRaises(ControlValueError, - self.calc.setRGrid, rmin=-1) - self.assertRaises(ControlValueError, - self.calc.setRGrid, rmin=0) - self.assertRaises(ControlValueError, - self.calc.setRGrid, rmin=500) - self.assertRaises(ControlValueError, - self.calc.setRGrid, rstep=0) - self.assertRaises(ControlValueError, - self.calc.setRGrid, rmax=1e-10) + self.assertRaises(ControlValueError, self.calc.setRGrid, rmin=-1) + self.assertRaises(ControlValueError, self.calc.setRGrid, rmin=0) + self.assertRaises(ControlValueError, self.calc.setRGrid, rmin=500) + self.assertRaises(ControlValueError, self.calc.setRGrid, rstep=0) + self.assertRaises(ControlValueError, self.calc.setRGrid, rmax=1e-10) # data should be the same self.assertEqual(rgd0, rgriddata(self.calc)) # check round-offs for very close values @@ -77,6 +71,7 @@ def rgriddata(calc): self.assertEqual(0.7, self.calc.rstep) return + # def test_start(self): # """check Calculation.start() # """ @@ -145,7 +140,7 @@ def rgriddata(calc): # End of class TestCalculation -if __name__ == '__main__': +if __name__ == "__main__": unittest.main() # End of file diff --git a/src/diffpy/pdfgui/tests/testconstraint.py b/src/diffpy/pdfgui/tests/testconstraint.py index 6425e391..e81bc05b 100644 --- a/src/diffpy/pdfgui/tests/testconstraint.py +++ b/src/diffpy/pdfgui/tests/testconstraint.py @@ -27,58 +27,52 @@ class TestConstraint(unittest.TestCase): """test methods of TestConstraint""" def setUp(self): - self.c = Constraint('@1') + self.c = Constraint("@1") return def test___init__(self): - """check Constraint.__init__() - """ + """check Constraint.__init__()""" self.assertTrue(1 in self.c.parguess) self.assertEqual(1, len(self.c.parguess)) - c1 = Constraint('2*@2 + 3.0', 13.0) + c1 = Constraint("2*@2 + 3.0", 13.0) self.assertEqual(1, len(c1.parguess)) self.assertEqual(5.0, c1.parguess[2]) return def test_guess(self): - """check Constraint.guess() - """ + """check Constraint.guess()""" self.c.guess(9) self.assertEqual(1, len(self.c.parguess)) self.assertEqual(9, self.c.parguess[1]) return def test___setattr__(self): - """check Constraint.__setattr__() - """ + """check Constraint.__setattr__()""" self.c.guess(9) - self.c.formula = '9*@7 +18' + self.c.formula = "9*@7 +18" self.assertEqual(1, len(self.c.parguess)) self.assertEqual(-1.0, self.c.parguess[7]) - self.assertRaises(ControlSyntaxError, setattr, - self.c, 'formula', '') - self.assertRaises(ControlSyntaxError, setattr, - self.c, 'formula', '@@1') - self.assertRaises(ControlSyntaxError, setattr, self.c, - 'formula', '@1*/55') - self.assertRaises(ControlSyntaxError, setattr, self.c, - 'formula', '@1**3') + self.assertRaises(ControlSyntaxError, setattr, self.c, "formula", "") + self.assertRaises(ControlSyntaxError, setattr, self.c, "formula", "@@1") + self.assertRaises(ControlSyntaxError, setattr, self.c, "formula", "@1*/55") + self.assertRaises(ControlSyntaxError, setattr, self.c, "formula", "@1**3") return def test_evalFormula(self): - """check Constraint.evalFormula() - """ - value = self.c.evalFormula({1 : 5.0}) + """check Constraint.evalFormula()""" + value = self.c.evalFormula({1: 5.0}) self.assertEqual(5.0, value) - self.c.formula = 'sin(@3)' + self.c.formula = "sin(@3)" from math import pi, sqrt - value = self.c.evalFormula({3 : pi/3.0}) + + value = self.c.evalFormula({3: pi / 3.0}) self.assertAlmostEqual(sqrt(0.75), value, 8) return + # End of class TestConstraint -if __name__ == '__main__': +if __name__ == "__main__": unittest.main() # End of file diff --git a/src/diffpy/pdfgui/tests/testdatasetpanels.py b/src/diffpy/pdfgui/tests/testdatasetpanels.py index d748c22c..8d01dd40 100644 --- a/src/diffpy/pdfgui/tests/testdatasetpanels.py +++ b/src/diffpy/pdfgui/tests/testdatasetpanels.py @@ -26,8 +26,8 @@ # ---------------------------------------------------------------------------- -class TestDataSetPanel(GUITestCase): +class TestDataSetPanel(GUITestCase): @classmethod def setUpClass(cls): GUITestCase.setUpClass() @@ -40,7 +40,6 @@ def setUpClass(cls): cls.frame.makeTreeSelection(dsids[0]) return - @classmethod def tearDownClass(cls): cls.frame.Close() @@ -48,20 +47,17 @@ def tearDownClass(cls): GUITestCase.tearDownClass() return - def setUp(self): self.pconfigure = self.frame.rightPanel.configurePanel self.pconstraints = self.frame.rightPanel.constraintPanel self.presults = self.frame.rightPanel.resultsPanel return - def _selectpage(self, page): nb = self.frame.rightPanel.dataSetNotebook nb.SetSelection(page) return - def _selectsampling(self, selection): "select specified item in sampling radio box" rbxid = self.pconfigure.radioBoxSampling.Id @@ -71,24 +67,21 @@ def _selectsampling(self, selection): self.pconfigure.ProcessEvent(e) return - def test_refreshSelectedPage(self): "check DataSetPanel.refreshSelectedPage method" # cover all if branches in refreshSelectedPage self._selectpage(2) return - def test_restrictConstrainedParameters(self): "check DataSetConfigurePanel.restrictConstrainedParameters method" self._selectpage(0) panel = self.pconfigure self.assertFalse(panel.textCtrlScaleFactor.IsEditable()) self.assertTrue(panel.textCtrlQbroad.IsEditable()) - self.assertEqual('@100', tooltiptext(panel.textCtrlScaleFactor)) + self.assertEqual("@100", tooltiptext(panel.textCtrlScaleFactor)) return - def test_onSampling(self): "check DataSetConfigurePanel.onSampling method" self._selectpage(0) @@ -105,19 +98,18 @@ def test_onSampling(self): self.assertEqual(27, panel.configuration.qmax) return - def test_setConstraintsData(self): "check DataSetConstraintPanel.setConstraintsData method" self._selectpage(1) panel = self.pconstraints - self.assertEqual('@100', panel.textCtrlScaleFactor.GetValue()) - self.assertEqual('Data scale factor', - tooltiptext(panel.textCtrlScaleFactor)) + self.assertEqual("@100", panel.textCtrlScaleFactor.GetValue()) + self.assertEqual("Data scale factor", tooltiptext(panel.textCtrlScaleFactor)) return + # End of class TestDataSetPanel # ---------------------------------------------------------------------------- -if __name__ == '__main__': +if __name__ == "__main__": unittest.main() diff --git a/src/diffpy/pdfgui/tests/testdopingseriespanel.py b/src/diffpy/pdfgui/tests/testdopingseriespanel.py index 12fafdd6..be8721dd 100644 --- a/src/diffpy/pdfgui/tests/testdopingseriespanel.py +++ b/src/diffpy/pdfgui/tests/testdopingseriespanel.py @@ -27,14 +27,14 @@ # ---------------------------------------------------------------------------- -class TestDopingSeriesPanel(GUITestCase): +class TestDopingSeriesPanel(GUITestCase): def setUp(self): self.app = wx.App() self.frame = wx.Frame(None) self.panel = DopingSeriesPanel(self.frame) self.panel.mainFrame = self._mockUpMainFrame() - self.panel.mainFrame.workpath = datafile('') + self.panel.mainFrame.workpath = datafile("") return def tearDown(self): @@ -42,11 +42,10 @@ def tearDown(self): self.app.Destroy() return - def test_onAdd(self): "Check DopingSeriesPanel.onAdd" panel = self.panel - paths = ['x000.gr', 'x020.gr', 'lcmo_00.gr', 'lcmo_20.gr'] + paths = ["x000.gr", "x020.gr", "lcmo_00.gr", "lcmo_20.gr"] paths = [datafile(p) for p in paths] with overridefiledialog(wx.ID_OK, paths): panel.onAdd(None) @@ -54,9 +53,10 @@ def test_onAdd(self): self.assertEqual([0, 20, 0, 0.2], [xf[0] for xf in panel.datasets]) return + # End of class TestDopingSeriesPanel # ---------------------------------------------------------------------------- -if __name__ == '__main__': +if __name__ == "__main__": unittest.main() diff --git a/src/diffpy/pdfgui/tests/testextendedplotframe.py b/src/diffpy/pdfgui/tests/testextendedplotframe.py index 7c9ffec8..6d3c2d6a 100644 --- a/src/diffpy/pdfgui/tests/testextendedplotframe.py +++ b/src/diffpy/pdfgui/tests/testextendedplotframe.py @@ -29,8 +29,8 @@ # ---------------------------------------------------------------------------- -class TestExtendedPlotFrame(GUITestCase): +class TestExtendedPlotFrame(GUITestCase): def setUp(self): self.app = wx.App() self.frame = ExtendedPlotFrame(None) @@ -46,35 +46,33 @@ def _clicktoolbar(self, tbid): self.frame.toolbar.ProcessEvent(e) return - def test_insertCurve(self): "Check ExtendedPlotFrame.insertCurve" x = numpy.linspace(-5, 5) ys = numpy.sin(x) - style = {'with': 'lines', 'color': 'blue', - 'line': 'solid', 'width': 2.3} + style = {"with": "lines", "color": "blue", "line": "solid", "width": 2.3} line = self.frame.insertCurve(x, ys, style) self.assertEqual(2.3, line.get_linewidth()) return - def test_savePlotData(self): self.frame.plotter = Plotter() # intercept plotter.export to avoid plot setup and temporary files - self.frame.plotter.export = lambda fn: setattr(self, 'spd', fn) - self.spd = '' - with overridefiledialog(wx.ID_OK, ['testfile.dat']): + self.frame.plotter.export = lambda fn: setattr(self, "spd", fn) + self.spd = "" + with overridefiledialog(wx.ID_OK, ["testfile.dat"]): self._clicktoolbar(epf.DATA_SAVE_ID) - self.assertEqual('testfile.dat', self.spd) - self.spd = '' - with overridefiledialog(wx.ID_CANCEL, ['testfile2.dat']): + self.assertEqual("testfile.dat", self.spd) + self.spd = "" + with overridefiledialog(wx.ID_CANCEL, ["testfile2.dat"]): self._clicktoolbar(epf.DATA_SAVE_ID) - self.assertEqual('', self.spd) + self.assertEqual("", self.spd) return + # End of class TestExtendedPlotFrame # ---------------------------------------------------------------------------- -if __name__ == '__main__': +if __name__ == "__main__": unittest.main() diff --git a/src/diffpy/pdfgui/tests/testfitdataset.py b/src/diffpy/pdfgui/tests/testfitdataset.py index 64c3b6dd..906b9dad 100644 --- a/src/diffpy/pdfgui/tests/testfitdataset.py +++ b/src/diffpy/pdfgui/tests/testfitdataset.py @@ -26,8 +26,8 @@ # ---------------------------------------------------------------------------- -class TestRoutines(unittest.TestCase): +class TestRoutines(unittest.TestCase): def setUp(self): return @@ -35,8 +35,7 @@ def tearDown(self): return def test_grid_interpolation(self): - """check grid_interpolation() - """ + """check grid_interpolation()""" x0 = numpy.arange(-5, 5, 0.25) y0 = numpy.sin(x0) x1 = [-6, x0[0], -0.2, x0[-1], 37] @@ -69,128 +68,129 @@ def test_grid_interpolation(self): self.assertEqual(0, y4[2]) return + # End of class TestRoutines # ---------------------------------------------------------------------------- + class TestFitDataSet(unittest.TestCase): -# def setUp(self): -# return -# -# def tearDown(self): -# return -# -# def test___init__(self): -# """check FitDataSet.__init__() -# """ -# return -# -# def test___setattr__(self): -# """check FitDataSet.__setattr__() -# """ -# return -# -# def test___getattr__(self): -# """check FitDataSet.__getattr__() -# """ -# return -# -# def test__getStrId(self): -# """check FitDataSet._getStrId() -# """ -# return -# -# def test_getYNames(self): -# """check FitDataSet.getYNames() -# """ -# return -# -# def test_getXNames(self): -# """check FitDataSet.getXNames() -# """ -# return -# -# def test_getData(self): -# """check FitDataSet.getData() -# """ -# return -# -# def test_clear(self): -# """check FitDataSet.clear() -# """ -# return -# -# def test_clearRefined(self): -# """check FitDataSet.clearRefined() -# """ -# return -# -# def test_obtainRefined(self): -# """check FitDataSet.obtainRefined() -# """ -# return -# -# def test_read(self): -# """check FitDataSet.read() -# """ -# return -# -# def test__updateRcalcRange(self): -# """check FitDataSet._updateRcalcRange() -# """ -# return -# -# def test_readObs(self): -# """check FitDataSet.readObs() -# """ -# return -# -# def test_readStr(self): -# """check FitDataSet.readStr() -# """ -# return -# -# def test_readObsStr(self): -# """check FitDataSet.readObsStr() -# """ -# return -# -# def test_write(self): -# """check FitDataSet.write() -# """ -# return -# -# def test_writeCalc(self): -# """check FitDataSet.writeCalc() -# """ -# return -# -# def test_writeStr(self): -# """check FitDataSet.writeStr() -# """ -# return -# -# def test_writeCalcStr(self): -# """check FitDataSet.writeCalcStr() -# """ -# return -# -# def test_writeObs(self): -# """check FitDataSet.writeObs() -# """ -# return -# -# def test_writeObsStr(self): -# """check FitDataSet.writeObsStr() -# """ -# return + # def setUp(self): + # return + # + # def tearDown(self): + # return + # + # def test___init__(self): + # """check FitDataSet.__init__() + # """ + # return + # + # def test___setattr__(self): + # """check FitDataSet.__setattr__() + # """ + # return + # + # def test___getattr__(self): + # """check FitDataSet.__getattr__() + # """ + # return + # + # def test__getStrId(self): + # """check FitDataSet._getStrId() + # """ + # return + # + # def test_getYNames(self): + # """check FitDataSet.getYNames() + # """ + # return + # + # def test_getXNames(self): + # """check FitDataSet.getXNames() + # """ + # return + # + # def test_getData(self): + # """check FitDataSet.getData() + # """ + # return + # + # def test_clear(self): + # """check FitDataSet.clear() + # """ + # return + # + # def test_clearRefined(self): + # """check FitDataSet.clearRefined() + # """ + # return + # + # def test_obtainRefined(self): + # """check FitDataSet.obtainRefined() + # """ + # return + # + # def test_read(self): + # """check FitDataSet.read() + # """ + # return + # + # def test__updateRcalcRange(self): + # """check FitDataSet._updateRcalcRange() + # """ + # return + # + # def test_readObs(self): + # """check FitDataSet.readObs() + # """ + # return + # + # def test_readStr(self): + # """check FitDataSet.readStr() + # """ + # return + # + # def test_readObsStr(self): + # """check FitDataSet.readObsStr() + # """ + # return + # + # def test_write(self): + # """check FitDataSet.write() + # """ + # return + # + # def test_writeCalc(self): + # """check FitDataSet.writeCalc() + # """ + # return + # + # def test_writeStr(self): + # """check FitDataSet.writeStr() + # """ + # return + # + # def test_writeCalcStr(self): + # """check FitDataSet.writeCalcStr() + # """ + # return + # + # def test_writeObs(self): + # """check FitDataSet.writeObs() + # """ + # return + # + # def test_writeObsStr(self): + # """check FitDataSet.writeObsStr() + # """ + # return def test__resampledPDFDataSet(self): - """check FitDataSet._resampledPDFDataSet() - """ + """check FitDataSet._resampledPDFDataSet()""" fNi_data = datafile("Ni_2-8.chi.gr") - fds = FitDataSet('Ni') + fds = FitDataSet("Ni") fds.read(fNi_data) npts = len(fds.rcalc) rds = fds._resampledPDFDataSet() @@ -209,6 +209,7 @@ def test__resampledPDFDataSet(self): self.assertEqual(npts1, len(rds1.dGobs)) return + # def test_writeResampledObs(self): # """check FitDataSet.writeResampledObs() # """ @@ -378,7 +379,7 @@ def test__resampledPDFDataSet(self): # ---------------------------------------------------------------------------- -if __name__ == '__main__': +if __name__ == "__main__": unittest.main() # End of file diff --git a/src/diffpy/pdfgui/tests/testfitstructure.py b/src/diffpy/pdfgui/tests/testfitstructure.py index f7d8256b..24976e6d 100644 --- a/src/diffpy/pdfgui/tests/testfitstructure.py +++ b/src/diffpy/pdfgui/tests/testfitstructure.py @@ -15,100 +15,84 @@ # ---------------------------------------------------------------------------- -class TestFitStructure(unittest.TestCase): - +class TestFitStructure(unittest.TestCase): def setUp(self): - self.stru = FitStructure('noname') + self.stru = FitStructure("noname") return - def tearDown(self): return - def test___init__(self): - """check FitStructure.__init__() - """ + """check FitStructure.__init__()""" stru = self.stru - self.assertEqual('noname', stru.name) - self.assertEqual('all-all', stru.selected_pairs) + self.assertEqual("noname", stru.name) + self.assertEqual("all-all", stru.selected_pairs) return + # def test__update_custom_spacegroup(self): + # """check FitStructure._update_custom_spacegroup() + # """ + # return -# def test__update_custom_spacegroup(self): -# """check FitStructure._update_custom_spacegroup() -# """ -# return - - -# def test_read(self): -# """check FitStructure.read() -# """ -# return - - -# def test_readStr(self): -# """check FitStructure.readStr() -# """ -# return + # def test_read(self): + # """check FitStructure.read() + # """ + # return + # def test_readStr(self): + # """check FitStructure.readStr() + # """ + # return def test___getattr__(self): - """check FitStructure.__getattr__() - """ + """check FitStructure.__getattr__()""" stru = self.stru self.assertTrue(stru is stru.initial) - self.assertRaises(AttributeError, eval, - 'stru.notdefined', locals()) + self.assertRaises(AttributeError, eval, "stru.notdefined", locals()) return - def test__getStrId(self): - """check FitStructure._getStrId() - """ + """check FitStructure._getStrId()""" stru = self.stru - self.assertEqual('p_noname', stru._getStrId()) + self.assertEqual("p_noname", stru._getStrId()) return + # def test_clearRefined(self): + # """check FitStructure.clearRefined() + # """ + # return -# def test_clearRefined(self): -# """check FitStructure.clearRefined() -# """ -# return - - -# def test_obtainRefined(self): -# """check FitStructure.obtainRefined() -# """ -# return - + # def test_obtainRefined(self): + # """check FitStructure.obtainRefined() + # """ + # return def test_findParameters(self): - """check FitStructure.findParameters() - """ + """check FitStructure.findParameters()""" stru = self.stru - stru.read(datafile('Ni.stru'), format='pdffit') - for a in stru.initial: a.Uiso = 0.00126651 - stru.constraints['lat(4)'] = Constraint('@1') - stru.constraints['y(2)'] = Constraint('@3 + 0.4') - stru.constraints['u11(3)'] = Constraint('@7 * 3.0') + stru.read(datafile("Ni.stru"), format="pdffit") + for a in stru.initial: + a.Uiso = 0.00126651 + stru.constraints["lat(4)"] = Constraint("@1") + stru.constraints["y(2)"] = Constraint("@3 + 0.4") + stru.constraints["u11(3)"] = Constraint("@7 * 3.0") pd = stru.findParameters() self.assertEqual([1, 3, 7], sorted(pd.keys())) self.assertEqual(90, pd[1].initialValue()) self.assertEqual(0.5 - 0.4, pd[3].initialValue()) - self.assertEqual(0.00126651/3.0, pd[7].initialValue()) + self.assertEqual(0.00126651 / 3.0, pd[7].initialValue()) return - def test_applyParameters(self): - """check FitStructure.applyParameters() - """ + """check FitStructure.applyParameters()""" stru = self.stru - stru.read(datafile('Ni.stru'), format='pdffit') - for a in stru.initial: a.Uiso = 0.00126651 - stru.constraints['lat(4)'] = Constraint('@1') - stru.constraints['u11(3)'] = Constraint('@7 * 3.0') + stru.read(datafile("Ni.stru"), format="pdffit") + for a in stru.initial: + a.Uiso = 0.00126651 + stru.constraints["lat(4)"] = Constraint("@1") + stru.constraints["u11(3)"] = Constraint("@7 * 3.0") pd = stru.findParameters() # adjust Parameter instances in pd pd[1].setInitial(99) @@ -122,165 +106,152 @@ def test_applyParameters(self): self.assertEqual(89, stru.lattice.alpha) return - def test_changeParameterIndex(self): - """check FitStructure.changeParameterIndex() - """ + """check FitStructure.changeParameterIndex()""" stru = self.stru - stru.constraints['pscale'] = Constraint('@7+3') + stru.constraints["pscale"] = Constraint("@7+3") stru.changeParameterIndex(7, 13) - self.assertEqual('@13+3', stru.constraints['pscale'].formula) + self.assertEqual("@13+3", stru.constraints["pscale"].formula) stru.changeParameterIndex(2, 19) - self.assertEqual('@13+3', stru.constraints['pscale'].formula) + self.assertEqual("@13+3", stru.constraints["pscale"].formula) return - # tested in insertAtoms and deleteAtoms -# def test__popAtomConstraints(self): -# """check FitStructure._popAtomConstraints() -# """ -# return - - -# def test__restoreAtomConstraints(self): -# """check FitStructure._restoreAtomConstraints() -# """ -# return + # def test__popAtomConstraints(self): + # """check FitStructure._popAtomConstraints() + # """ + # return + # def test__restoreAtomConstraints(self): + # """check FitStructure._restoreAtomConstraints() + # """ + # return def test_insertAtoms(self): - """check FitStructure.insertAtoms() - """ + """check FitStructure.insertAtoms()""" from diffpy.structure import Atom + stru = self.stru - stru.read(datafile('Ni.stru'), format='pdffit') - cns = Constraint('@1') - stru.constraints['x(2)'] = cns - stru.insertAtoms(0, [Atom('Na', (0, 0, 0))]) + stru.read(datafile("Ni.stru"), format="pdffit") + cns = Constraint("@1") + stru.constraints["x(2)"] = cns + stru.insertAtoms(0, [Atom("Na", (0, 0, 0))]) self.assertEqual(5, len(stru)) self.assertEqual(1, len(stru.constraints)) - self.assertTrue(cns is stru.constraints['x(3)']) - stru.insertAtoms(5, [Atom('Cl', (0, 0, 0))]) - self.assertTrue(['x(3)'] == list(stru.constraints.keys())) + self.assertTrue(cns is stru.constraints["x(3)"]) + stru.insertAtoms(5, [Atom("Cl", (0, 0, 0))]) + self.assertTrue(["x(3)"] == list(stru.constraints.keys())) return - def test_deleteAtoms(self): - """check FitStructure.deleteAtoms() - """ + """check FitStructure.deleteAtoms()""" stru = self.stru - stru.read(datafile('Ni.stru'), format='pdffit') - cns = Constraint('@1') - stru.constraints['x(2)'] = cns + stru.read(datafile("Ni.stru"), format="pdffit") + cns = Constraint("@1") + stru.constraints["x(2)"] = cns stru.deleteAtoms([3]) - self.assertEqual(['x(2)'], list(stru.constraints.keys())) + self.assertEqual(["x(2)"], list(stru.constraints.keys())) self.assertTrue(cns is next(iter(stru.constraints.values()))) stru.deleteAtoms([0]) - self.assertEqual(['x(1)'], list(stru.constraints.keys())) + self.assertEqual(["x(1)"], list(stru.constraints.keys())) self.assertTrue(cns is next(iter(stru.constraints.values()))) stru.deleteAtoms([0]) self.assertEqual({}, stru.constraints) return - -# def test_expandSuperCell(self): -# """check FitStructure.expandSuperCell() -# """ -# return -# -# -# def test_isSpaceGroupPossible(self): -# """check FitStructure.isSpaceGroupPossible() -# """ -# return -# -# -# def test_getSpaceGroupList(self): -# """check FitStructure.getSpaceGroupList() -# """ -# return -# -# -# def test_getSpaceGroup(self): -# """check FitStructure.getSpaceGroup() -# """ -# return -# -# -# def test_expandAsymmetricUnit(self): -# """check FitStructure.expandAsymmetricUnit() -# """ -# return -# -# -# def test_applySymmetryConstraints(self): -# """check FitStructure.applySymmetryConstraints() -# """ -# return -# -# -# def test_setSelectedPairs(self): -# """check FitStructure.setSelectedPairs() -# """ -# return -# -# -# def test_getSelectedPairs(self): -# """check FitStructure.getSelectedPairs() -# """ -# return - + # def test_expandSuperCell(self): + # """check FitStructure.expandSuperCell() + # """ + # return + # + # + # def test_isSpaceGroupPossible(self): + # """check FitStructure.isSpaceGroupPossible() + # """ + # return + # + # + # def test_getSpaceGroupList(self): + # """check FitStructure.getSpaceGroupList() + # """ + # return + # + # + # def test_getSpaceGroup(self): + # """check FitStructure.getSpaceGroup() + # """ + # return + # + # + # def test_expandAsymmetricUnit(self): + # """check FitStructure.expandAsymmetricUnit() + # """ + # return + # + # + # def test_applySymmetryConstraints(self): + # """check FitStructure.applySymmetryConstraints() + # """ + # return + # + # + # def test_setSelectedPairs(self): + # """check FitStructure.setSelectedPairs() + # """ + # return + # + # + # def test_getSelectedPairs(self): + # """check FitStructure.getSelectedPairs() + # """ + # return def test_getPairSelectionFlags(self): - """check FitStructure.getPairSelectionFlags() - """ + """check FitStructure.getPairSelectionFlags()""" cdse = self.stru - cdse.read(datafile('CdSe_bulk_wur.stru'), format='pdffit') - self.assertEqual('all-all', cdse.getSelectedPairs()) + cdse.read(datafile("CdSe_bulk_wur.stru"), format="pdffit") + self.assertEqual("all-all", cdse.getSelectedPairs()) psf = cdse.getPairSelectionFlags() - self.assertEqual(4 * [True], psf['firstflags']) - self.assertEqual(4 * [True], psf['secondflags']) - psf = cdse.getPairSelectionFlags('Cd-Cd') - self.assertEqual(2 * [True] + 2 * [False], psf['firstflags']) - self.assertEqual(psf['firstflags'], psf['secondflags']) - psf = cdse.getPairSelectionFlags('all-all, !Cd-') - self.assertEqual(2 * [False] + 2 * [True], psf['firstflags']) - self.assertEqual(4 * [True], psf['secondflags']) - psf = cdse.getPairSelectionFlags('all-all, -!Cd') - self.assertEqual(4 * [True], psf['firstflags']) - self.assertEqual(2 * [False] + 2 * [True], psf['secondflags']) - psf = cdse.getPairSelectionFlags('Cd-3:4') - self.assertEqual(2 * [True] + 2 * [False], psf['firstflags']) - self.assertEqual(2 * [False] + 2 * [True], psf['secondflags']) - psf = cdse.getPairSelectionFlags('all-all, !Se-!Se') - self.assertEqual(2 * [True] + 2 * [False], psf['firstflags']) - self.assertEqual(2 * [True] + 2 * [False], psf['secondflags']) - psf = cdse.getPairSelectionFlags('all-all, !Se-, -!Se') - self.assertEqual(2 * [True] + 2 * [False], psf['firstflags']) - self.assertEqual(2 * [True] + 2 * [False], psf['secondflags']) - psf = cdse.getPairSelectionFlags('1-all') - self.assertEqual([True] + 3 * [False], psf['firstflags']) - self.assertEqual(4 * [True], psf['secondflags']) + self.assertEqual(4 * [True], psf["firstflags"]) + self.assertEqual(4 * [True], psf["secondflags"]) + psf = cdse.getPairSelectionFlags("Cd-Cd") + self.assertEqual(2 * [True] + 2 * [False], psf["firstflags"]) + self.assertEqual(psf["firstflags"], psf["secondflags"]) + psf = cdse.getPairSelectionFlags("all-all, !Cd-") + self.assertEqual(2 * [False] + 2 * [True], psf["firstflags"]) + self.assertEqual(4 * [True], psf["secondflags"]) + psf = cdse.getPairSelectionFlags("all-all, -!Cd") + self.assertEqual(4 * [True], psf["firstflags"]) + self.assertEqual(2 * [False] + 2 * [True], psf["secondflags"]) + psf = cdse.getPairSelectionFlags("Cd-3:4") + self.assertEqual(2 * [True] + 2 * [False], psf["firstflags"]) + self.assertEqual(2 * [False] + 2 * [True], psf["secondflags"]) + psf = cdse.getPairSelectionFlags("all-all, !Se-!Se") + self.assertEqual(2 * [True] + 2 * [False], psf["firstflags"]) + self.assertEqual(2 * [True] + 2 * [False], psf["secondflags"]) + psf = cdse.getPairSelectionFlags("all-all, !Se-, -!Se") + self.assertEqual(2 * [True] + 2 * [False], psf["firstflags"]) + self.assertEqual(2 * [True] + 2 * [False], psf["secondflags"]) + psf = cdse.getPairSelectionFlags("1-all") + self.assertEqual([True] + 3 * [False], psf["firstflags"]) + self.assertEqual(4 * [True], psf["secondflags"]) return - -# def test_applyPairSelection(self): -# """check FitStructure.applyPairSelection() -# """ -# return - + # def test_applyPairSelection(self): + # """check FitStructure.applyPairSelection() + # """ + # return def test_copy(self): - """check FitStructure.copy() - """ + """check FitStructure.copy()""" stru2 = self.stru.copy() - self.assertEqual('noname', stru2.name) + self.assertEqual("noname", stru2.name) stru3 = Structure() self.assertRaises(ControlTypeError, stru2.copy, stru3) - self.stru.refined = PDFStructure('refined-name') + self.stru.refined = PDFStructure("refined-name") stru4 = self.stru.copy() self.assertIsNot(self.stru.refined, stru4.refined) - self.assertEqual('refined-name', stru4.refined.name) + self.assertEqual("refined-name", stru4.refined.name) return @@ -318,7 +289,7 @@ def test_copy(self): # ---------------------------------------------------------------------------- -if __name__ == '__main__': +if __name__ == "__main__": unittest.main() # End of file diff --git a/src/diffpy/pdfgui/tests/testinsertrowsdialog.py b/src/diffpy/pdfgui/tests/testinsertrowsdialog.py index 504a5980..05bc0fbf 100644 --- a/src/diffpy/pdfgui/tests/testinsertrowsdialog.py +++ b/src/diffpy/pdfgui/tests/testinsertrowsdialog.py @@ -25,8 +25,8 @@ # ---------------------------------------------------------------------------- -class TestInsertRowsDialog(GUITestCase): +class TestInsertRowsDialog(GUITestCase): def setUp(self): self.app = wx.App() self.dialog = InsertRowsDialog(None) @@ -37,16 +37,16 @@ def tearDown(self): self.app.Destroy() return - def test_spin_ctrl_rows(self): "Check default number of rows to insert" d = self.dialog self.assertEqual(1, d.spin_ctrl_Rows.GetValue()) return + # End of class TestInsertRowsDialog # ---------------------------------------------------------------------------- -if __name__ == '__main__': +if __name__ == "__main__": unittest.main() diff --git a/src/diffpy/pdfgui/tests/testloadproject.py b/src/diffpy/pdfgui/tests/testloadproject.py index b9ba2836..13d08ad3 100644 --- a/src/diffpy/pdfgui/tests/testloadproject.py +++ b/src/diffpy/pdfgui/tests/testloadproject.py @@ -25,6 +25,7 @@ # ---------------------------------------------------------------------------- + class TestLoadProject(GUITestCase): prj_lcmo = None @@ -34,10 +35,9 @@ class TestLoadProject(GUITestCase): def setUp(self): # load project files once if TestLoadProject.prj_lcmo is None: - TestLoadProject.prj_lcmo = LoadProject(datafile('lcmo.ddp')) - TestLoadProject.prj_lcmo_full = LoadProject( - datafile('lcmo_full.ddp')) - TestLoadProject.prj_ni = LoadProject(datafile('ni.ddp')) + TestLoadProject.prj_lcmo = LoadProject(datafile("lcmo.ddp")) + TestLoadProject.prj_lcmo_full = LoadProject(datafile("lcmo_full.ddp")) + TestLoadProject.prj_ni = LoadProject(datafile("ni.ddp")) # assign them to this instance self.prj_lcmo = TestLoadProject.prj_lcmo self.prj_lcmo_full = TestLoadProject.prj_lcmo_full @@ -48,15 +48,13 @@ def tearDown(self): return def test___init__(self): - """check LoadProject.__init__() - """ + """check LoadProject.__init__()""" self.assertEqual(1, len(self.prj_ni.getFits())) self.assertRaises(ControlFileError, LoadProject, "does/not/exist.ddp") return def test_getFits(self): - """check LoadProject.getFits() - """ + """check LoadProject.getFits()""" lcmofits = self.prj_lcmo.getFits() lcmofullfits = self.prj_lcmo_full.getFits() self.assertEqual(1, len(lcmofits)) @@ -67,8 +65,7 @@ def test_getFits(self): return def test_getDataSets(self): - """check LoadProject.getDataSets() - """ + """check LoadProject.getDataSets()""" lcmofullfits = self.prj_lcmo_full.getFits() datasets = self.prj_lcmo_full.getDataSets() self.assertEqual(10, len(datasets)) @@ -79,8 +76,7 @@ def test_getDataSets(self): return def test_getPhases(self): - """check LoadProject.getPhases() - """ + """check LoadProject.getPhases()""" lcmofullfits = self.prj_lcmo_full.getFits() phases = self.prj_lcmo_full.getPhases() self.assertAlmostEqual(5.53884, phases[0].refined.lattice.a, 4) @@ -91,8 +87,7 @@ def test_getPhases(self): return def test_getTemperatures(self): - """check LoadProject.getTemperatures() - """ + """check LoadProject.getTemperatures()""" temps = self.prj_lcmo_full.getTemperatures() self.assertEqual(10, len(temps)) self.assertEqual(300, temps[0]) @@ -103,20 +98,20 @@ def test_getTemperatures(self): return def test_getDopings(self): - """check LoadProject.getDopings() - """ + """check LoadProject.getDopings()""" dopings = self.prj_lcmo_full.getDopings() - self.assertEqual(10*[None], dopings) + self.assertEqual(10 * [None], dopings) datasets3 = self.prj_lcmo_full.getDataSets()[:3] dopings3 = self.prj_lcmo_full.getDopings(datasets3) - self.assertEqual(3*[None], dopings3) + self.assertEqual(3 * [None], dopings3) return + # End of class TestLoadProject # ---------------------------------------------------------------------------- -if __name__ == '__main__': +if __name__ == "__main__": unittest.main() # End of file diff --git a/src/diffpy/pdfgui/tests/testmainframe.py b/src/diffpy/pdfgui/tests/testmainframe.py index e64c9520..32922c74 100644 --- a/src/diffpy/pdfgui/tests/testmainframe.py +++ b/src/diffpy/pdfgui/tests/testmainframe.py @@ -26,8 +26,8 @@ # ---------------------------------------------------------------------------- -class TestMainFrame(GUITestCase): +class TestMainFrame(GUITestCase): @classmethod def setUpClass(cls): GUITestCase.setUpClass() @@ -35,7 +35,6 @@ def setUpClass(cls): cls.frame = MainFrame(None, -1, "") return - @classmethod def tearDownClass(cls): cls.frame.Close() @@ -43,7 +42,6 @@ def tearDownClass(cls): GUITestCase.tearDownClass() return - def test_onRightClick(self): "check MainFrame.onRightClick method for context menu" # just instantiate the context menu @@ -57,15 +55,15 @@ def test_onRightClick(self): self.assertIsNotNone(self.frame.PopupMenu) return - def test_disableMainMenuItems(self): "cover MainFrame.disableMainMenuItems method." self.frame.disableMainMenuItems() return + # End of class TestMainFrame # ---------------------------------------------------------------------------- -if __name__ == '__main__': +if __name__ == "__main__": unittest.main() diff --git a/src/diffpy/pdfgui/tests/testparameter.py b/src/diffpy/pdfgui/tests/testparameter.py index 1aeafdca..176548da 100644 --- a/src/diffpy/pdfgui/tests/testparameter.py +++ b/src/diffpy/pdfgui/tests/testparameter.py @@ -29,8 +29,8 @@ # ---------------------------------------------------------------------------- -class TestParameter(GUITestCase): +class TestParameter(GUITestCase): @classmethod def setUpClass(cls): GUITestCase.setUpClass() @@ -42,7 +42,6 @@ def setUpClass(cls): cls.frame.makeTreeSelection(fits[0]) return - @classmethod def tearDownClass(cls): cls.frame.Close() @@ -50,12 +49,10 @@ def tearDownClass(cls): GUITestCase.tearDownClass() return - def setUp(self): self.fitting = self.frame.rightPanel.fit return - def test___init__(self): "check Parameter.__init__" p = Parameter(3, 2.2) @@ -69,7 +66,6 @@ def test___init__(self): self.assertRaises(ControlTypeError, Parameter, 1, None) return - def test_initialValue(self): "check Parameter.initialValue" p1 = Parameter(1, 0.25) @@ -80,9 +76,10 @@ def test_initialValue(self): self.assertEqual("=undefined:7", px.initialStr()) return + # End of class TestParameter # ---------------------------------------------------------------------------- -if __name__ == '__main__': +if __name__ == "__main__": unittest.main() diff --git a/src/diffpy/pdfgui/tests/testparameterspanel.py b/src/diffpy/pdfgui/tests/testparameterspanel.py index 2bb91a39..465bb486 100644 --- a/src/diffpy/pdfgui/tests/testparameterspanel.py +++ b/src/diffpy/pdfgui/tests/testparameterspanel.py @@ -27,16 +27,18 @@ # ---------------------------------------------------------------------------- -class TestParametersPanel(GUITestCase): +class TestParametersPanel(GUITestCase): def setUp(self): self.app = wx.App() self.frame = wx.Frame(None) self.panel = ParametersPanel(self.frame, -1) - self.panel.parameters.update([ - (1, Parameter(1, 0.1)), - (5, Parameter(5, 0.5)), - ]) + self.panel.parameters.update( + [ + (1, Parameter(1, 0.1)), + (5, Parameter(5, 0.5)), + ] + ) self.panel.refresh() self.panel.mainFrame = self._mockUpMainFrame() self.frame.window = self.panel @@ -47,7 +49,6 @@ def tearDown(self): self.app.Destroy() return - def test_onPopupFixFree(self): "Check ParametersPanel.onPopupFixFree" # event is not used, we just generate and reuse dummy event. @@ -69,7 +70,6 @@ def test_onPopupFixFree(self): self.assertTrue(plist[1].fixed) return - def test_applyCellChange(self): "Check ParametersPanel.applyCellChange" gp = self.panel.grid_parameters @@ -84,7 +84,6 @@ def test_applyCellChange(self): self.assertEqual(1.5, panel.parameters[1].initialValue()) return - def test_onCellLeftClick(self): "Check click handling on the Parameters grid." gp = self.panel.grid_parameters @@ -110,7 +109,6 @@ def test_onCellLeftClick(self): self.assertEqual("1", gp.GetCellValue(0, 1)) return - def test_onCellRightClick(self): "Check right-click handling on the Parameters grid." # disable modal grid_parameters.PopupMenu @@ -123,9 +121,10 @@ def test_onCellRightClick(self): self.assertTrue(self.panel.did_popupIDs) return + # End of class TestParametersPanel # ---------------------------------------------------------------------------- -if __name__ == '__main__': +if __name__ == "__main__": unittest.main() diff --git a/src/diffpy/pdfgui/tests/testpdfdataset.py b/src/diffpy/pdfgui/tests/testpdfdataset.py index f358f359..d3172865 100644 --- a/src/diffpy/pdfgui/tests/testpdfdataset.py +++ b/src/diffpy/pdfgui/tests/testpdfdataset.py @@ -25,81 +25,79 @@ ############################################################################## class TestPDFDataSet(unittest.TestCase): - def setUp(self): - self.pdfds = PDFDataSet('test data set') + self.pdfds = PDFDataSet("test data set") return def tearDown(self): self.pdfds = None return -# def test___init__(self): -# """check PDFDataSet.__init__() -# """ -# return -# -# def test_clear(self): -# """check PDFDataSet.clear() -# """ -# return -# -# def test_setvar(self): -# """check PDFDataSet.setvar() -# """ -# return -# -# def test_getvar(self): -# """check PDFDataSet.getvar() -# """ -# return -# + # def test___init__(self): + # """check PDFDataSet.__init__() + # """ + # return + # + # def test_clear(self): + # """check PDFDataSet.clear() + # """ + # return + # + # def test_setvar(self): + # """check PDFDataSet.setvar() + # """ + # return + # + # def test_getvar(self): + # """check PDFDataSet.getvar() + # """ + # return + # def test_read(self): - """check PDFDataSet.read() - """ + """check PDFDataSet.read()""" # neutron data ------------------------------------------------- - fn_550K = datafile('550K.gr') + fn_550K = datafile("550K.gr") self.pdfds.read(fn_550K) - self.assertEqual('N', self.pdfds.stype) + self.assertEqual("N", self.pdfds.stype) self.assertEqual(32.0, self.pdfds.qmax) # there are 2000 points in the file npts = len(self.pdfds.robs) self.assertEqual(2000, npts) # drobs are all zero - self.assertEqual(npts*[0.0], self.pdfds.drobs) + self.assertEqual(npts * [0.0], self.pdfds.drobs) # dGobs should be defined self.assertTrue(min(self.pdfds.dGobs) > 0) # x-ray data --------------------------------------------------- - fx_Ni = datafile('Ni_2-8.chi.gr') + fx_Ni = datafile("Ni_2-8.chi.gr") self.pdfds.read(fx_Ni) - self.assertEqual('X', self.pdfds.stype) + self.assertEqual("X", self.pdfds.stype) self.assertEqual(40.0, self.pdfds.qmax) # there are 2000 points in the file npts = len(self.pdfds.robs) self.assertEqual(2000, npts) # drobs are all zero - self.assertEqual(npts*[0.0], self.pdfds.drobs) + self.assertEqual(npts * [0.0], self.pdfds.drobs) # dGobs should be defined self.assertTrue(min(self.pdfds.dGobs) > 0) return def test_readStr(self): - """check PDFDataSet.readStr() - """ + """check PDFDataSet.readStr()""" # read Ni xray data, but invalidate the last dGobs - fx_Ni = datafile('Ni_2-8.chi.gr') + fx_Ni = datafile("Ni_2-8.chi.gr") with open(fx_Ni) as fp: sNi = fp.read() - lastdGobs = sNi.rstrip().rindex(' ') + lastdGobs = sNi.rstrip().rindex(" ") sNi_no_dGobs = sNi[:lastdGobs] + " -1.3e-3" self.pdfds.readStr(sNi_no_dGobs) # there are 2000 points in the file npts = len(self.pdfds.robs) self.assertEqual(2000, npts) # dGobs should be all zero - self.assertEqual(npts*[0.0], self.pdfds.dGobs) + self.assertEqual(npts * [0.0], self.pdfds.dGobs) return + # def test_write(self): # """check PDFDataSet.write() # """ @@ -123,7 +121,7 @@ def test_readStr(self): # End of class TestPDFDataSet -if __name__ == '__main__': +if __name__ == "__main__": unittest.main() # End of file diff --git a/src/diffpy/pdfgui/tests/testpdfguicontrol.py b/src/diffpy/pdfgui/tests/testpdfguicontrol.py index 753d3cf8..737d5c05 100644 --- a/src/diffpy/pdfgui/tests/testpdfguicontrol.py +++ b/src/diffpy/pdfgui/tests/testpdfguicontrol.py @@ -23,6 +23,7 @@ # ---------------------------------------------------------------------------- + class TestPDFGuiControl(unittest.TestCase): """test methods of PDFGuiControl""" @@ -34,18 +35,18 @@ def tearDown(self): del self.control return - def test___init__(self): "check PDFGuiControl.__init__" - self.assertEqual('', self.control.journal) + self.assertEqual("", self.control.journal) self.assertIsNone(self.control.projfile) return + # End of class TestPDFGuiControl # ---------------------------------------------------------------------------- -if __name__ == '__main__': +if __name__ == "__main__": unittest.main() # End of file diff --git a/src/diffpy/pdfgui/tests/testpdfstructure.py b/src/diffpy/pdfgui/tests/testpdfstructure.py index db48a95e..680e7391 100644 --- a/src/diffpy/pdfgui/tests/testpdfstructure.py +++ b/src/diffpy/pdfgui/tests/testpdfstructure.py @@ -13,108 +13,97 @@ # ---------------------------------------------------------------------------- -class TestPDFStructure(unittest.TestCase): - +class TestPDFStructure(unittest.TestCase): def setUp(self): - self.stru = PDFStructure('noname') + self.stru = PDFStructure("noname") return - def tearDown(self): return - def test___init__(self): - """check PDFStructure.__init__() - """ - self.assertEqual('noname', self.stru.name) + """check PDFStructure.__init__()""" + self.assertEqual("noname", self.stru.name) return - def test_read(self): - """check PDFStructure.read() - """ + """check PDFStructure.read()""" stru = self.stru - notastructurefile = datafile('300K.gr') - self.assertRaises(ControlFileError, - stru.read, notastructurefile, format='pdffit') + notastructurefile = datafile("300K.gr") + self.assertRaises( + ControlFileError, stru.read, notastructurefile, format="pdffit" + ) return - def test_copy(self): - """check PDFStructure.copy() - """ + """check PDFStructure.copy()""" stru2 = self.stru.copy() - self.assertEqual('noname', stru2.name) + self.assertEqual("noname", stru2.name) self.assertEqual(self.stru.pdffit, stru2.pdffit) - self.assertIsNot(self.stru.pdffit['ncell'], stru2.pdffit['ncell']) + self.assertIsNot(self.stru.pdffit["ncell"], stru2.pdffit["ncell"]) return - def test_setvar(self): - """check PDFStructure.setvar() - """ + """check PDFStructure.setvar()""" stru = self.stru - stru.addNewAtom('C', [0, 0, 0], anisotropy=True) - stru.setvar('pscale', 1.5) - self.assertEqual(1.5, stru.pdffit['scale']) - stru.setvar('lat(1)', 4) - stru.setvar('lat(2)', 5) - stru.setvar('lat(3)', 7) + stru.addNewAtom("C", [0, 0, 0], anisotropy=True) + stru.setvar("pscale", 1.5) + self.assertEqual(1.5, stru.pdffit["scale"]) + stru.setvar("lat(1)", 4) + stru.setvar("lat(2)", 5) + stru.setvar("lat(3)", 7) self.assertEqual(4, stru.lattice.a) self.assertEqual(5, stru.lattice.b) self.assertEqual(7, stru.lattice.c) - stru.setvar('lat(4)', 91) - stru.setvar('lat(5)', 92) - stru.setvar('lat(6)', 93) + stru.setvar("lat(4)", 91) + stru.setvar("lat(5)", 92) + stru.setvar("lat(6)", 93) self.assertEqual(91, stru.lattice.alpha) self.assertEqual(92, stru.lattice.beta) self.assertEqual(93, stru.lattice.gamma) - stru.setvar('spdiameter', 17) - self.assertEqual(17, stru.pdffit['spdiameter']) - stru.setvar('stepcut', 19) - self.assertEqual(19, stru.pdffit['stepcut']) - self.assertRaises(ControlKeyError, - stru.setvar, 'sstepcut', 6) - stru.setvar('x(1)', 0.1) - stru.setvar('y(1)', 0.2) - stru.setvar('z(1)', 0.3) - stru.setvar('occ(1)', 0.9) - stru.setvar('u23(1)', 0.004) + stru.setvar("spdiameter", 17) + self.assertEqual(17, stru.pdffit["spdiameter"]) + stru.setvar("stepcut", 19) + self.assertEqual(19, stru.pdffit["stepcut"]) + self.assertRaises(ControlKeyError, stru.setvar, "sstepcut", 6) + stru.setvar("x(1)", 0.1) + stru.setvar("y(1)", 0.2) + stru.setvar("z(1)", 0.3) + stru.setvar("occ(1)", 0.9) + stru.setvar("u23(1)", 0.004) self.assertEqual([0.1, 0.2, 0.3], stru[0].xyz.tolist()) self.assertEqual(0.9, stru[0].occupancy) self.assertEqual(0.004, stru[0].U[1, 2]) - self.assertRaises(ControlKeyError, stru.setvar, 'invalid(1)', 7) + self.assertRaises(ControlKeyError, stru.setvar, "invalid(1)", 7) return - def test_getvar(self): - """check PDFStructure.getvar() - """ + """check PDFStructure.getvar()""" from diffpy.structure import Atom + stru = self.stru abcABG = (3.0, 4.0, 5.0, 81, 82, 83) stru.lattice.setLatPar(*abcABG) for i in range(6): - self.assertEqual(abcABG[i], stru.getvar('lat(%i)' % (i + 1))) - stru.append(Atom('Ni', [0.1, 0.2, 0.3])) - self.assertEqual(0.1, stru.getvar('x(1)')) - self.assertEqual(0.2, stru.getvar('y(1)')) - self.assertEqual(0.3, stru.getvar('z(1)')) - self.assertEqual(1.0, stru.getvar('occ(1)')) + self.assertEqual(abcABG[i], stru.getvar("lat(%i)" % (i + 1))) + stru.append(Atom("Ni", [0.1, 0.2, 0.3])) + self.assertEqual(0.1, stru.getvar("x(1)")) + self.assertEqual(0.2, stru.getvar("y(1)")) + self.assertEqual(0.3, stru.getvar("z(1)")) + self.assertEqual(1.0, stru.getvar("occ(1)")) # pscale - self.assertEqual(1.0, stru.getvar('pscale')) + self.assertEqual(1.0, stru.getvar("pscale")) # spdiameter - self.assertEqual(0.0, stru.getvar('spdiameter')) - stru.pdffit['spdiameter'] = 37.7 - self.assertEqual(37.7, stru.getvar('spdiameter')) + self.assertEqual(0.0, stru.getvar("spdiameter")) + stru.pdffit["spdiameter"] = 37.7 + self.assertEqual(37.7, stru.getvar("spdiameter")) # stepcut - self.assertEqual(0.0, stru.getvar('stepcut')) - stru.pdffit['stepcut'] = 17.7 - self.assertEqual(17.7, stru.getvar('stepcut')) - self.assertRaises(ControlKeyError, stru.getvar, 'invalid(1)') - self.assertRaises(ControlKeyError, stru.getvar, 'invalid') + self.assertEqual(0.0, stru.getvar("stepcut")) + stru.pdffit["stepcut"] = 17.7 + self.assertEqual(17.7, stru.getvar("stepcut")) + self.assertRaises(ControlKeyError, stru.getvar, "invalid(1)") + self.assertRaises(ControlKeyError, stru.getvar, "invalid") return @@ -122,7 +111,7 @@ def test_getvar(self): # ---------------------------------------------------------------------------- -if __name__ == '__main__': +if __name__ == "__main__": unittest.main() # End of file diff --git a/src/diffpy/pdfgui/tests/testphaseconfigurepanel.py b/src/diffpy/pdfgui/tests/testphaseconfigurepanel.py index e0b516cf..f07c8661 100644 --- a/src/diffpy/pdfgui/tests/testphaseconfigurepanel.py +++ b/src/diffpy/pdfgui/tests/testphaseconfigurepanel.py @@ -28,8 +28,8 @@ # ---------------------------------------------------------------------------- -class TestPhaseConfigurePanel(GUITestCase): +class TestPhaseConfigurePanel(GUITestCase): @classmethod def setUpClass(cls): GUITestCase.setUpClass() @@ -42,7 +42,6 @@ def setUpClass(cls): cls.frame.makeTreeSelection(phases[0]) return - @classmethod def tearDownClass(cls): cls.frame.Close() @@ -50,13 +49,11 @@ def tearDownClass(cls): GUITestCase.tearDownClass() return - def setUp(self): self.panel = self.frame.rightPanel.notebook_phase.GetPage(0) assert isinstance(self.panel, PhaseConfigurePanel) return - def test_restrictConstrainedParameters(self): "check restrictConstrainedParameters function" panel = self.panel @@ -65,10 +62,9 @@ def test_restrictConstrainedParameters(self): self.assertFalse(panel.textCtrlDelta1.IsEditable()) self.assertTrue(grid.IsReadOnly(0, 1)) self.assertFalse(grid.IsReadOnly(0, 3)) - self.assertEqual('@1', tooltiptext(panel.textCtrlA)) + self.assertEqual("@1", tooltiptext(panel.textCtrlA)) return - def test_onCellRightClick(self): "check right-click handling over the atoms grid." # disable modal gridAtoms.PopupMenu @@ -82,9 +78,10 @@ def test_onCellRightClick(self): self.assertIsNotNone(self.panel.insertID) return + # End of class TestPhaseConfigurePanel # ---------------------------------------------------------------------------- -if __name__ == '__main__': +if __name__ == "__main__": unittest.main() diff --git a/src/diffpy/pdfgui/tests/teststructureviewer.py b/src/diffpy/pdfgui/tests/teststructureviewer.py index c0de1003..bb2f4f8f 100644 --- a/src/diffpy/pdfgui/tests/teststructureviewer.py +++ b/src/diffpy/pdfgui/tests/teststructureviewer.py @@ -15,10 +15,8 @@ ############################################################################## class TestRoutines(unittest.TestCase): - def test_getStructureViewer(self): - """check getStructureViewer() returns a singleton. - """ + """check getStructureViewer() returns a singleton.""" sv0 = getStructureViewer() uid0 = id(sv0) del sv0 @@ -27,63 +25,54 @@ def test_getStructureViewer(self): self.assertEqual(uid0, uid1) return + # End of class TestRoutines ############################################################################## class TestStructureViewer(unittest.TestCase): - - def setUp(self): return - def tearDown(self): return - def test___init__(self): - """check StructureViewer.__init__() - """ + """check StructureViewer.__init__()""" sv = StructureViewer() - self.assertEqual('%s', sv.argstr) + self.assertEqual("%s", sv.argstr) return - def test_getConfig(self): - """check StructureViewer.getConfig() - """ + """check StructureViewer.getConfig()""" sv = StructureViewer() - self.assertEqual('%s', sv.getConfig()['argstr']) - sv.argstr = 'foooo' - self.assertEqual('foooo', sv.getConfig()['argstr']) + self.assertEqual("%s", sv.getConfig()["argstr"]) + sv.argstr = "foooo" + self.assertEqual("foooo", sv.getConfig()["argstr"]) return - def test_setConfig(self): - """check StructureViewer.setConfig() - """ + """check StructureViewer.setConfig()""" sv = StructureViewer() cfg0 = sv.getConfig() - sv.setConfig({'asdf' : 7}) + sv.setConfig({"asdf": 7}) self.assertEqual(cfg0, sv.getConfig()) - sv.setConfig({'executable' : None}) + sv.setConfig({"executable": None}) self.assertNotEqual(cfg0, sv.getConfig()) return - def test_plot(self): - """check StructureViewer.plot() - """ + """check StructureViewer.plot()""" from diffpy.pdfgui.control.fitstructure import FitStructure + sv = StructureViewer() # default executable is empty string - self.assertEqual('', sv.executable) + self.assertEqual("", sv.executable) # and so plot raises ControlConfigError - fs = FitStructure('s1') - fs.read(datafile('LaMnO3.stru')) + fs = FitStructure("s1") + fs.read(datafile("LaMnO3.stru")) self.assertRaises(ControlConfigError, sv.plot, fs) - sv.executable = 'does/not/exist' + sv.executable = "does/not/exist" self.assertTrue(None is sv._tmpdir) self.assertEqual(0, sv._plotcount) self.assertRaises(ControlConfigError, sv.plot, fs) @@ -91,16 +80,15 @@ def test_plot(self): self.assertEqual(1, sv._plotcount) return - def test___del__(self): - """check StructureViewer.__del__() - """ + """check StructureViewer.__del__()""" import gc from diffpy.pdfgui.control.fitstructure import FitStructure + sv = StructureViewer() - sv.executable = 'does/not/exist' - fs = FitStructure('s1') - fs.read(datafile('LaMnO3.stru')) + sv.executable = "does/not/exist" + fs = FitStructure("s1") + fs.read(datafile("LaMnO3.stru")) self.assertRaises(ControlConfigError, sv.plot, fs) tmpd = sv._tmpdir self.assertTrue(os.path.isdir(tmpd)) @@ -109,6 +97,7 @@ def test___del__(self): self.assertFalse(os.path.isdir(tmpd)) return + # def test__writeTemporaryStructure(self): # """check StructureViewer._writeTemporaryStructure() # """ @@ -121,7 +110,7 @@ def test___del__(self): # End of class TestStructureViewer -if __name__ == '__main__': +if __name__ == "__main__": unittest.main() # End of file diff --git a/src/diffpy/pdfgui/tests/testtemperatureseriespanel.py b/src/diffpy/pdfgui/tests/testtemperatureseriespanel.py index 866687c1..a37425ed 100644 --- a/src/diffpy/pdfgui/tests/testtemperatureseriespanel.py +++ b/src/diffpy/pdfgui/tests/testtemperatureseriespanel.py @@ -27,14 +27,14 @@ # ---------------------------------------------------------------------------- -class TestTemperatureSeriesPanel(GUITestCase): +class TestTemperatureSeriesPanel(GUITestCase): def setUp(self): self.app = wx.App() self.frame = wx.Frame(None) self.panel = TemperatureSeriesPanel(self.frame) self.panel.mainFrame = self._mockUpMainFrame() - self.panel.mainFrame.workpath = datafile('') + self.panel.mainFrame.workpath = datafile("") return def tearDown(self): @@ -42,11 +42,10 @@ def tearDown(self): self.app.Destroy() return - def test_onAdd(self): "Check TemperatureSeriesPanel.onAdd" panel = self.panel - paths = ['T017K.gr', '137K.gr', 'lcmo_00.gr', 'lcmo_20.gr'] + paths = ["T017K.gr", "137K.gr", "lcmo_00.gr", "lcmo_20.gr"] paths = [datafile(p) for p in paths] with overridefiledialog(wx.ID_OK, paths): panel.onAdd(None) @@ -54,9 +53,10 @@ def test_onAdd(self): self.assertEqual([17, 137, 10, 10], [tf[0] for tf in panel.datasets]) return + # End of class TestTemperatureSeriesPanel # ---------------------------------------------------------------------------- -if __name__ == '__main__': +if __name__ == "__main__": unittest.main() diff --git a/src/diffpy/pdfgui/tests/testutils.py b/src/diffpy/pdfgui/tests/testutils.py index 1b6cb442..faba9364 100644 --- a/src/diffpy/pdfgui/tests/testutils.py +++ b/src/diffpy/pdfgui/tests/testutils.py @@ -28,8 +28,10 @@ # helper functions + def datafile(filename): from pkg_resources import resource_filename + rv = resource_filename(__name__, "testdata/" + filename) return rv @@ -38,11 +40,14 @@ def datafile(filename): def overridewebbrowser(fnc_open): "Temporarily replace `webbrowser.open` with given function." import webbrowser + controller = webbrowser.get() save_open = controller.open + def open_override(url, new=0, autoraise=True): fnc_open(url) return True + controller.open = open_override try: yield save_open @@ -56,14 +61,19 @@ def open_override(url, new=0, autoraise=True): def overridefiledialog(status, paths): "Temporarily replace wx.FileDialog with non-blocking ShowModal()." save_filedialog = wx.FileDialog + class NBFileDialog(wx.FileDialog): def ShowModal(self): return status + def GetPath(self): - return paths[-1] if paths else '' + return paths[-1] if paths else "" + def GetPaths(self): return paths + pass + wx.FileDialog = NBFileDialog try: yield @@ -76,10 +86,13 @@ def GetPaths(self): def overrideclipboard(): "Temporarily replace wx.TheClipboard with a dummy object." save_theclipboard = wx.TheClipboard + class _TTheClipboard(object): def IsSupported(self, fmt): return False + pass + wx.TheClipboard = _TTheClipboard() try: yield wx.TheClipboard @@ -110,21 +123,23 @@ def clickcell(grid, leftright, row, col, **kw): Keyword arguments for the wx.GridEvent constructor. Typically a keyboard modifier for the click. """ - assert leftright in ('left', 'right') + assert leftright in ("left", "right") if leftright == "left": eventtype = wx.grid.EVT_GRID_CELL_LEFT_CLICK.typeId else: eventtype = wx.grid.EVT_GRID_CELL_RIGHT_CLICK.typeId - kbd = {'kbd': wx.KeyboardState(**kw)} + kbd = {"kbd": wx.KeyboardState(**kw)} # TODO: remove this after deprecations of wxpython 3 if wx.VERSION[0] == 3: - kbd = {k.replace('Down', ''): v for k, v in kw.items()} + kbd = {k.replace("Down", ""): v for k, v in kw.items()} e = wx.grid.GridEvent(grid.Id, eventtype, grid, row, col, **kbd) grid.ProcessEvent(e) return + # GUI-specialized TestCase --------------------------------------------------- + class GUITestCase(TestCase): "Test GUI widgets without invoking ErrorReportDialog." @@ -152,16 +167,16 @@ def tearDownClass(cls): pdfguiglobals.dbopts.noconfirm = cls._save_noconfirm pdfguiglobals.cmdargs[:] = cls._save_cmdargs pdfguiglobals.configfilename = cls._save_configfilename - pdfguicontrol.PDFGuiControl.QueueManager.run, = cls._save_qmrun - mainframe.pdfguicontrol, = cls._save_factory - pdfguicontrol.pdfguicontrol, = cls._save_factory + (pdfguicontrol.PDFGuiControl.QueueManager.run,) = cls._save_qmrun + (mainframe.pdfguicontrol,) = cls._save_factory + (pdfguicontrol.pdfguicontrol,) = cls._save_factory assert mainframe.pdfguicontrol is pdfguicontrol.pdfguicontrol cls.__pdfguicontrol = None return @classmethod def setCmdArgs(cls, args): - assert hasattr(cls, '_save_cmdargs') + assert hasattr(cls, "_save_cmdargs") pdfguiglobals.cmdargs[:] = args return @@ -176,10 +191,12 @@ def pdfguicontrol(cls, *args, **kwargs): def _mockUpMainFrame(): return _TMainFrame() + # end of class GUITestCase # Helper for GUITestCase ----------------------------------------------------- + class _TMainFrame(object): "Thin mockup of the used MainFrame methods." @@ -189,6 +206,7 @@ def needsSave(self): self.altered = True return + # end of class _TMainFrame # End of file diff --git a/src/diffpy/pdfgui/tui.py b/src/diffpy/pdfgui/tui.py index fb35e13c..a75933ea 100644 --- a/src/diffpy/pdfgui/tui.py +++ b/src/diffpy/pdfgui/tui.py @@ -33,13 +33,13 @@ def __init__(self, filename=None): filename -- path to PDFgui project file. """ from diffpy.pdfgui.control.pdfguicontrol import PDFGuiControl + self._project = PDFGuiControl() # business if filename is not None: self.load(filename) return - def load(self, filename): """Load a project. @@ -50,7 +50,6 @@ def load(self, filename): self._project.load(filename) return - def save(self, filename): """Save the project. @@ -61,7 +60,6 @@ def save(self, filename): self._project.save(filename) return - def getFits(self): """Get all fits defined in the project file. @@ -70,7 +68,6 @@ def getFits(self): rv = self._project.fits[:] return rv - def getDataSets(self, fits=None): """Return a list of all datasets contained in specified fits. @@ -87,7 +84,6 @@ def getDataSets(self, fits=None): rv = sum([fit.datasets for fit in fitlist], []) return rv - def getCalculations(self, fits=None): """Return list of all calculations contained in specified fits. @@ -104,7 +100,6 @@ def getCalculations(self, fits=None): rv = sum([fit.calcs for fit in fitlist], []) return rv - def getPhases(self, fits=None): """Collect all phases contained in specified fits. @@ -121,7 +116,6 @@ def getPhases(self, fits=None): rv = sum([fit.strucs for fit in fitlist], []) return rv - def getTemperatures(self, datasets=None): """Extract temperatures from a list of datasets. @@ -136,10 +130,9 @@ def getTemperatures(self, datasets=None): dslist = self.getDataSets() else: dslist = datasets - temperatures = [ds.metadata.get('temperature') for ds in dslist] + temperatures = [ds.metadata.get("temperature") for ds in dslist] return temperatures - def getDopings(self, datasets=None): """Extract doping values from a list of datasets. @@ -154,7 +147,7 @@ def getDopings(self, datasets=None): dslist = self.getDataSets() else: dslist = datasets - dopings = [ds.metadata.get('doping') for ds in dslist] + dopings = [ds.metadata.get("doping") for ds in dslist] return dopings diff --git a/src/diffpy/pdfgui/utils.py b/src/diffpy/pdfgui/utils.py index 20828c36..9a6a15e5 100644 --- a/src/diffpy/pdfgui/utils.py +++ b/src/diffpy/pdfgui/utils.py @@ -37,13 +37,16 @@ def numericStringSort(lst): No return value to highlight inplace sorting. """ import re - rx = re.compile(r'(\d+)') - keys = [ rx.split(s) for s in lst ] - for k in keys: k[1::2] = [ int(i) for i in k[1::2] ] + + rx = re.compile(r"(\d+)") + keys = [rx.split(s) for s in lst] + for k in keys: + k[1::2] = [int(i) for i in k[1::2]] newlst = sorted(zip(keys, lst)) lst[:] = [kv[1] for kv in newlst] return + def pickle_loads(sdata, encoding="latin1"): """Mimic interface of Python 3 pickle.loads. @@ -52,8 +55,7 @@ def pickle_loads(sdata, encoding="latin1"): Return the reconstructed object hierarchy. """ - rv = (pickle.loads(sdata, encoding=encoding) if six.PY3 - else pickle.loads(sdata)) + rv = pickle.loads(sdata, encoding=encoding) if six.PY3 else pickle.loads(sdata) return rv @@ -77,29 +79,30 @@ def safeCPickleDumps(obj): # This should be unnecessary in Python 3 # TODO - replace getquoted/setquoted with get/set after dropping Python 2 -class QuotedConfigParser(RawConfigParser): +class QuotedConfigParser(RawConfigParser): def getquoted(self, section, option): """Retrieve option value previously set with setquoted. This allows to work with unicode strings. """ vq = self.get(section, option) - rv = vq.decode('utf-8') if six.PY2 else vq + rv = vq.decode("utf-8") if six.PY2 else vq return rv - def setquoted(self, section, option, value): """Set option to a value encoded with urllib.quote. This allows to store and write out unicode strings. Use getquoted to recover the decoded value. """ - vq = value.encode('utf-8') if six.PY2 else value + vq = value.encode("utf-8") if six.PY2 else value return self.set(section, option, vq) + # class QuotedConfigParser + def quote_plain(s): """Return a possibly Unicode string quoted as plain ASCII. @@ -107,27 +110,29 @@ def quote_plain(s): project file format. """ from six.moves.urllib.parse import quote_plus - rv = quote_plus(asunicode(s).encode('utf-8')) + + rv = quote_plus(asunicode(s).encode("utf-8")) return rv def unquote_plain(s): - """Unquote string previously encoded with quote_plain. - """ + """Unquote string previously encoded with quote_plain.""" from six.moves.urllib.parse import unquote_plus + u = unquote_plus(s) rv = asunicode(u) return rv def asunicode(s): - '''Convert string or bytes object to a text type. + """Convert string or bytes object to a text type. This is `unicode` in Python 2 and `str` in Python 3. - ''' + """ rv = s if not isinstance(s, six.text_type): - rv = s.decode('utf-8') + rv = s.decode("utf-8") return rv + # End of file diff --git a/src/diffpy/pdfgui/version.py b/src/diffpy/pdfgui/version.py index 54f94826..a851246e 100644 --- a/src/diffpy/pdfgui/version.py +++ b/src/diffpy/pdfgui/version.py @@ -22,7 +22,7 @@ Use `__git_commit__` instead. """ -__all__ = ['__date__', '__git_commit__', '__timestamp__', '__version__'] +__all__ = ["__date__", "__git_commit__", "__timestamp__", "__version__"] import os.path @@ -30,22 +30,26 @@ # obtain version information from the version.cfg file -cp = dict(version='', date='', commit='', timestamp='0') -fcfg = resource_filename(__name__, 'version.cfg') -if not os.path.isfile(fcfg): # pragma: no cover +cp = dict(version="", date="", commit="", timestamp="0") +fcfg = resource_filename(__name__, "version.cfg") +if not os.path.isfile(fcfg): # pragma: no cover from warnings import warn + warn('Package metadata not found, execute "./setup.py egg_info".') fcfg = os.devnull with open(fcfg) as fp: - kwords = [[w.strip() for w in line.split(' = ', 1)] - for line in fp if line[:1].isalpha() and ' = ' in line] + kwords = [ + [w.strip() for w in line.split(" = ", 1)] + for line in fp + if line[:1].isalpha() and " = " in line + ] assert all(w[0] in cp for w in kwords), "received unrecognized keyword" cp.update(kwords) -__version__ = cp['version'] -__date__ = cp['date'] -__git_commit__ = cp['commit'] -__timestamp__ = int(cp['timestamp']) +__version__ = cp["version"] +__date__ = cp["date"] +__git_commit__ = cp["commit"] +__timestamp__ = int(cp["timestamp"]) # TODO remove deprecated __gitsha__ in version 1.3. __gitsha__ = __git_commit__ From 0974ca1d1dc396c24546533e664190498adfa69e Mon Sep 17 00:00:00 2001 From: Caden Myers Date: Mon, 22 Jul 2024 16:33:50 -0600 Subject: [PATCH 009/102] add flake8, pre-commit, pyproject files --- .flake8 | 11 +++++++++++ .pre-commit-config.yaml | 43 +++++++++++++++++++++++++++++++++++++++++ pyproject.toml | 22 +++++++++++++++++++++ 3 files changed, 76 insertions(+) create mode 100644 .flake8 create mode 100644 .pre-commit-config.yaml create mode 100644 pyproject.toml diff --git a/.flake8 b/.flake8 new file mode 100644 index 00000000..2d2cb168 --- /dev/null +++ b/.flake8 @@ -0,0 +1,11 @@ +[flake8] +exclude = + .git, + __pycache__, + build, + dist, + doc/source/conf.py +max-line-length = 115 +# Ignore some style 'errors' produced while formatting by 'black' +# https://black.readthedocs.io/en/stable/guides/using_black_with_other_tools.html#labels-why-pycodestyle-warnings +extend-ignore = E203 diff --git a/.pre-commit-config.yaml b/.pre-commit-config.yaml new file mode 100644 index 00000000..c4588061 --- /dev/null +++ b/.pre-commit-config.yaml @@ -0,0 +1,43 @@ +default_language_version: + python: python3 +ci: + autofix_commit_msg: | + [pre-commit.ci] auto fixes from pre-commit hooks + autofix_prs: true + autoupdate_branch: 'pre-commit-autoupdate' + autoupdate_commit_msg: '[pre-commit.ci] pre-commit autoupdate' + autoupdate_schedule: monthly + skip: [no-commit-to-branch] + submodules: false +repos: + - repo: https://github.com/pre-commit/pre-commit-hooks + rev: v4.6.0 + hooks: + - id: check-yaml + - id: end-of-file-fixer + - id: trailing-whitespace + exclude: '\.(rst|txt)$' + - repo: https://github.com/psf/black + rev: 24.4.2 + hooks: + - id: black + - repo: https://github.com/pycqa/flake8 + rev: 7.0.0 + hooks: + - id: flake8 + - repo: https://github.com/pycqa/isort + rev: 5.13.2 + hooks: + - id: isort + args: ["--profile", "black"] + - repo: https://github.com/kynan/nbstripout + rev: 0.7.1 + hooks: + - id: nbstripout + - repo: https://github.com/pre-commit/pre-commit-hooks + rev: v4.4.0 + hooks: + - id: no-commit-to-branch + name: Prevent Commit to Main Branch + args: ["--branch", "main"] + stages: [pre-commit] diff --git a/pyproject.toml b/pyproject.toml new file mode 100644 index 00000000..e537e24a --- /dev/null +++ b/pyproject.toml @@ -0,0 +1,22 @@ +[tool.black] +line-length = 115 +include = '\.pyi?$' +exclude = ''' +/( + \.git + | \.hg + | \.mypy_cache + | \.tox + | \.venv + | \.rst + | \.txt + | _build + | buck-out + | build + | dist + + # The following are specific to Black, you probably don't want those. + | blib2to3 + | tests/data +)/ +''' From 6eb7215b1032d5911127e346e58613a532733993 Mon Sep 17 00:00:00 2001 From: "pre-commit-ci[bot]" <66853113+pre-commit-ci[bot]@users.noreply.github.com> Date: Mon, 22 Jul 2024 22:34:37 +0000 Subject: [PATCH 010/102] [pre-commit.ci] auto fixes from pre-commit hooks --- conda-recipe/expandpdfguibase.py | 1 + devutils/makesdist | 38 +- setup.py | 10 +- src/diffpy/pdfgui/applications/pdfgui.py | 4 +- src/diffpy/pdfgui/control/calculation.py | 10 +- src/diffpy/pdfgui/control/constraint.py | 6 +- src/diffpy/pdfgui/control/fitdataset.py | 34 +- src/diffpy/pdfgui/control/fitstructure.py | 30 +- src/diffpy/pdfgui/control/fitting.py | 24 +- src/diffpy/pdfgui/control/organizer.py | 6 +- src/diffpy/pdfgui/control/parameter.py | 8 +- src/diffpy/pdfgui/control/pdfdataset.py | 17 +- src/diffpy/pdfgui/control/pdfguicontrol.py | 25 +- src/diffpy/pdfgui/control/pdfguimacros.py | 2 +- src/diffpy/pdfgui/control/pdfstructure.py | 8 +- src/diffpy/pdfgui/control/plotter.py | 29 +- src/diffpy/pdfgui/control/structureviewer.py | 7 +- .../pdfgui/doc/manual/extractEquations.py | 2 +- src/diffpy/pdfgui/doc/manual/fixHTMLCode.py | 2 +- src/diffpy/pdfgui/doc/manual/pdfgui.html | 76 +- src/diffpy/pdfgui/doc/manual/pdfgui.texinfo | 2 +- src/diffpy/pdfgui/doc/tutorial/1050K.gr | 14 +- src/diffpy/pdfgui/doc/tutorial/1100K.gr | 14 +- src/diffpy/pdfgui/doc/tutorial/1150K.gr | 14 +- src/diffpy/pdfgui/doc/tutorial/300K.gr | 14 +- src/diffpy/pdfgui/doc/tutorial/550K.gr | 14 +- src/diffpy/pdfgui/doc/tutorial/650K.gr | 14 +- src/diffpy/pdfgui/doc/tutorial/700K.gr | 14 +- src/diffpy/pdfgui/doc/tutorial/720K.gr | 14 +- src/diffpy/pdfgui/doc/tutorial/730K.gr | 14 +- src/diffpy/pdfgui/doc/tutorial/740K.gr | 14 +- src/diffpy/pdfgui/doc/tutorial/750K.gr | 14 +- src/diffpy/pdfgui/doc/tutorial/800K.gr | 14 +- src/diffpy/pdfgui/doc/tutorial/880K.gr | 14 +- src/diffpy/pdfgui/doc/tutorial/980K.gr | 14 +- src/diffpy/pdfgui/doc/tutorial/CdSe-3nm.gr | 9004 ++++++++-------- src/diffpy/pdfgui/doc/tutorial/CdSe-bulk.gr | 9006 ++++++++--------- src/diffpy/pdfgui/doc/tutorial/Ni-neutron.gr | 14 +- src/diffpy/pdfgui/doc/tutorial/Ni-xray.gr | 4006 ++++---- src/diffpy/pdfgui/doc/tutorial/Ni.stru | 6 +- .../doc/tutorial/tui_mno_bond_lengths.py | 4 +- src/diffpy/pdfgui/gui/aboutdialog.py | 37 +- src/diffpy/pdfgui/gui/adddatapanel.py | 1 + src/diffpy/pdfgui/gui/addphasepanel.py | 13 +- src/diffpy/pdfgui/gui/blankpanel.py | 1 + src/diffpy/pdfgui/gui/bondangledialog.py | 9 +- src/diffpy/pdfgui/gui/bondlengthdialog.py | 7 +- src/diffpy/pdfgui/gui/calculationpanel.py | 59 +- .../pdfgui/gui/datasetconfigurepanel.py | 81 +- .../pdfgui/gui/datasetconstraintpanel.py | 29 +- src/diffpy/pdfgui/gui/datasetpanel.py | 5 +- src/diffpy/pdfgui/gui/datasetresultspanel.py | 23 +- src/diffpy/pdfgui/gui/dopingseriespanel.py | 27 +- src/diffpy/pdfgui/gui/errorreportdialog.py | 23 +- .../gui/errorreportdialog_control_fix.py | 15 +- src/diffpy/pdfgui/gui/errorwrapper.py | 10 +- src/diffpy/pdfgui/gui/extendedplotframe.py | 18 +- src/diffpy/pdfgui/gui/fitnotebookpanel.py | 3 +- src/diffpy/pdfgui/gui/fittree.py | 45 +- src/diffpy/pdfgui/gui/journalpanel.py | 2 + src/diffpy/pdfgui/gui/mainframe.py | 162 +- src/diffpy/pdfgui/gui/outputpanel.py | 5 +- src/diffpy/pdfgui/gui/parameterspanel.py | 36 +- src/diffpy/pdfgui/gui/pdfguiglobals.py | 1 + src/diffpy/pdfgui/gui/pdfpanel.py | 2 +- src/diffpy/pdfgui/gui/phaseconfigurepanel.py | 115 +- .../pdfgui/gui/phaseconstraintspanel.py | 127 +- src/diffpy/pdfgui/gui/phasenotebookpanel.py | 17 +- src/diffpy/pdfgui/gui/phasepanelutils.py | 9 +- src/diffpy/pdfgui/gui/phaseresultspanel.py | 80 +- src/diffpy/pdfgui/gui/plotpanel.py | 29 +- src/diffpy/pdfgui/gui/preferencespanel.py | 29 +- src/diffpy/pdfgui/gui/resultspanel.py | 1 + src/diffpy/pdfgui/gui/rseriespanel.py | 21 +- src/diffpy/pdfgui/gui/sgconstraindialog.py | 6 +- src/diffpy/pdfgui/gui/sgstructuredialog.py | 22 +- src/diffpy/pdfgui/gui/supercelldialog.py | 4 +- .../pdfgui/gui/temperatureseriespanel.py | 18 +- src/diffpy/pdfgui/gui/tooltips.py | 8 +- src/diffpy/pdfgui/gui/welcomepanel.py | 9 +- .../gui/wxextensions/autowidthlabelsgrid.py | 8 +- .../pdfgui/gui/wxextensions/listctrls.py | 34 +- .../pdfgui/gui/wxextensions/validators.py | 3 +- src/diffpy/pdfgui/gui/wxextensions/wx12.py | 5 +- src/diffpy/pdfgui/tests/__init__.py | 3 +- src/diffpy/pdfgui/tests/debug.py | 1 + src/diffpy/pdfgui/tests/run.py | 3 +- src/diffpy/pdfgui/tests/rundeps.py | 1 + .../pdfgui/tests/showphasenotebookpanel.py | 2 +- src/diffpy/pdfgui/tests/testaboutdialog.py | 4 +- src/diffpy/pdfgui/tests/testcalculation.py | 4 +- src/diffpy/pdfgui/tests/testconstraint.py | 3 +- src/diffpy/pdfgui/tests/testdata/300K.gr | 14 +- src/diffpy/pdfgui/tests/testdata/550K.gr | 14 +- .../pdfgui/tests/testdata/Ni_2-8.chi.gr | 4006 ++++---- .../pdfgui/tests/testdopingseriespanel.py | 3 +- .../pdfgui/tests/testextendedplotframe.py | 2 +- src/diffpy/pdfgui/tests/testfitdataset.py | 1 + src/diffpy/pdfgui/tests/testfitstructure.py | 8 +- .../pdfgui/tests/testinsertrowsdialog.py | 1 + src/diffpy/pdfgui/tests/testloadproject.py | 2 +- src/diffpy/pdfgui/tests/testparameter.py | 3 +- .../pdfgui/tests/testparameterspanel.py | 2 +- src/diffpy/pdfgui/tests/testpdfstructure.py | 7 +- .../pdfgui/tests/testphaseconfigurepanel.py | 11 +- .../pdfgui/tests/teststructureviewer.py | 4 +- .../tests/testtemperatureseriespanel.py | 3 +- src/diffpy/pdfgui/tests/testutils.py | 5 +- src/diffpy/pdfgui/utils.py | 2 +- src/diffpy/pdfgui/version.py | 7 +- 110 files changed, 13676 insertions(+), 14176 deletions(-) diff --git a/conda-recipe/expandpdfguibase.py b/conda-recipe/expandpdfguibase.py index e97614d1..84381557 100644 --- a/conda-recipe/expandpdfguibase.py +++ b/conda-recipe/expandpdfguibase.py @@ -1,6 +1,7 @@ #!/usr/bin/env python import sys + from pkg_resources import Requirement, resource_filename pkg = Requirement.parse("diffpy.pdfgui") diff --git a/devutils/makesdist b/devutils/makesdist index 6aaae616..e77257ea 100755 --- a/devutils/makesdist +++ b/devutils/makesdist @@ -1,51 +1,57 @@ #!/usr/bin/env python -'''Create source distribution tar.gz archive, where each file belongs +"""Create source distribution tar.gz archive, where each file belongs to a root user and modification time is set to the git commit time. -''' +""" -import sys +import glob +import gzip import os import subprocess -import glob +import sys import tarfile -import gzip BASEDIR = os.path.dirname(os.path.dirname(os.path.realpath(__file__))) sys.path.insert(0, BASEDIR) -from setup import versiondata, FALLBACK_VERSION -timestamp = versiondata.getint('DEFAULT', 'timestamp') +from setup import FALLBACK_VERSION, versiondata -vfb = versiondata.get('DEFAULT', 'version').split('.post')[0] + '.post0' +timestamp = versiondata.getint("DEFAULT", "timestamp") + +vfb = versiondata.get("DEFAULT", "version").split(".post")[0] + ".post0" emsg = "Invalid FALLBACK_VERSION. Expected %r got %r." assert vfb == FALLBACK_VERSION, emsg % (vfb, FALLBACK_VERSION) + def inform(s): sys.stdout.write(s) sys.stdout.flush() return + inform('Run "setup.py sdist --formats=tar" ') -cmd_sdist = [sys.executable] + 'setup.py sdist --formats=tar'.split() -ec = subprocess.call(cmd_sdist, cwd=BASEDIR, stdout=open(os.devnull, 'w')) -if ec: sys.exit(ec) +cmd_sdist = [sys.executable] + "setup.py sdist --formats=tar".split() +ec = subprocess.call(cmd_sdist, cwd=BASEDIR, stdout=open(os.devnull, "w")) +if ec: + sys.exit(ec) inform("[done]\n") -tarname = max(glob.glob(BASEDIR + '/dist/*.tar'), key=os.path.getmtime) +tarname = max(glob.glob(BASEDIR + "/dist/*.tar"), key=os.path.getmtime) tfin = tarfile.open(tarname) -fpout = gzip.GzipFile(tarname + '.gz', 'w', mtime=0) -tfout = tarfile.open(fileobj=fpout, mode='w') +fpout = gzip.GzipFile(tarname + ".gz", "w", mtime=0) +tfout = tarfile.open(fileobj=fpout, mode="w") + def fixtarinfo(tinfo): tinfo.uid = tinfo.gid = 0 - tinfo.uname = tinfo.gname = 'root' + tinfo.uname = tinfo.gname = "root" tinfo.mtime = timestamp tinfo.mode &= ~0o022 return tinfo -inform('Filter %s --> %s.gz ' % (2 * (os.path.basename(tarname),))) + +inform("Filter %s --> %s.gz " % (2 * (os.path.basename(tarname),))) for ti in tfin: tfout.addfile(fixtarinfo(ti), tfin.extractfile(ti)) diff --git a/setup.py b/setup.py index 713b4c31..1738fd08 100755 --- a/setup.py +++ b/setup.py @@ -11,7 +11,8 @@ import os import re import sys -from setuptools import setup, find_packages + +from setuptools import find_packages, setup # Use this version when git data are not available, like in git zip archive. # Update when tagging a new release. @@ -28,7 +29,7 @@ def gitinfo(): - from subprocess import Popen, PIPE + from subprocess import PIPE, Popen kw = dict(stdout=PIPE, cwd=MYDIR, universal_newlines=True) proc = Popen(["git", "describe", "--tags", "--match=v[[:digit:]]*"], **kw) @@ -67,10 +68,7 @@ def getversioncfg(): cp = RawConfigParser() cp.read(versioncfgfile) d = cp.defaults() - rewrite = not d or ( - g["commit"] - and (g["version"] != d.get("version") or g["commit"] != d.get("commit")) - ) + rewrite = not d or (g["commit"] and (g["version"] != d.get("version") or g["commit"] != d.get("commit"))) if rewrite: cp.set("DEFAULT", "version", g["version"]) cp.set("DEFAULT", "commit", g["commit"]) diff --git a/src/diffpy/pdfgui/applications/pdfgui.py b/src/diffpy/pdfgui/applications/pdfgui.py index b6bace7c..0c1f0b48 100755 --- a/src/diffpy/pdfgui/applications/pdfgui.py +++ b/src/diffpy/pdfgui/applications/pdfgui.py @@ -34,9 +34,9 @@ from __future__ import print_function -import sys -import os import getopt +import os +import sys def usage(): diff --git a/src/diffpy/pdfgui/control/calculation.py b/src/diffpy/pdfgui/control/calculation.py index 0bd6d6c9..2cab84a3 100644 --- a/src/diffpy/pdfgui/control/calculation.py +++ b/src/diffpy/pdfgui/control/calculation.py @@ -19,11 +19,13 @@ import copy import math -from diffpy.pdfgui.control.controlerrors import ControlConfigError -from diffpy.pdfgui.control.controlerrors import ControlKeyError -from diffpy.pdfgui.control.controlerrors import ControlValueError +from diffpy.pdfgui.control.controlerrors import ( + ControlConfigError, + ControlKeyError, + ControlValueError, +) from diffpy.pdfgui.control.pdfcomponent import PDFComponent -from diffpy.pdfgui.utils import safeCPickleDumps, pickle_loads +from diffpy.pdfgui.utils import pickle_loads, safeCPickleDumps class Calculation(PDFComponent): diff --git a/src/diffpy/pdfgui/control/constraint.py b/src/diffpy/pdfgui/control/constraint.py index 1ba0487f..fac6082f 100644 --- a/src/diffpy/pdfgui/control/constraint.py +++ b/src/diffpy/pdfgui/control/constraint.py @@ -17,8 +17,8 @@ constraints will be stored in { variable : constraint } dictionary """ -import re import math +import re from diffpy.pdfgui.control.controlerrors import ControlSyntaxError @@ -135,9 +135,7 @@ def __setattr__(self, name, value): raise ControlSyntaxError(message) # few more checks of the formula: if newformula.find("**") != -1: - emsg = ( - "invalid constraint formula '{}', " "operator '**' not supported." - ).format(newformula) + emsg = ("invalid constraint formula '{}', " "operator '**' not supported.").format(newformula) raise ControlSyntaxError(emsg) # checks checked self.__dict__["formula"] = newformula diff --git a/src/diffpy/pdfgui/control/fitdataset.py b/src/diffpy/pdfgui/control/fitdataset.py index 2e07edea..eb3d6a80 100644 --- a/src/diffpy/pdfgui/control/fitdataset.py +++ b/src/diffpy/pdfgui/control/fitdataset.py @@ -17,11 +17,12 @@ """ import copy + import numpy -from diffpy.pdfgui.control.pdfdataset import PDFDataSet -from diffpy.pdfgui.control.parameter import Parameter from diffpy.pdfgui.control.controlerrors import ControlStatusError +from diffpy.pdfgui.control.parameter import Parameter +from diffpy.pdfgui.control.pdfdataset import PDFDataSet class FitDataSet(PDFDataSet): @@ -112,9 +113,7 @@ def getYNames(self): returns list of strings """ - ynames = ["Gobs", "Gcalc", "Gdiff", "Gtrunc", "dGcalc", "crw"] + list( - self.constraints.keys() - ) + ynames = ["Gobs", "Gcalc", "Gdiff", "Gtrunc", "dGcalc", "crw"] + list(self.constraints.keys()) return ynames def getXNames(self): @@ -321,10 +320,7 @@ def writeCalcStr(self): Gdiff = self.Gdiff drcalc = 0.0 for i in range(len(self.rcalc)): - lines.append( - "%g %g %.1f %g %g" - % (self.rcalc[i], self.Gcalc[i], drcalc, self.dGcalc[i], Gdiff[i]) - ) + lines.append("%g %g %.1f %g %g" % (self.rcalc[i], self.Gcalc[i], drcalc, self.dGcalc[i], Gdiff[i])) # lines are ready here datastring = "\n".join(lines) + "\n" return datastring @@ -636,9 +632,7 @@ def _set_fitrmin(self, value): self._fitrmin = float(value) return - fitrmin = property( - _get_fitrmin, _set_fitrmin, doc="Lower boundary for simulated PDF curve." - ) + fitrmin = property(_get_fitrmin, _set_fitrmin, doc="Lower boundary for simulated PDF curve.") # fitrmax @@ -650,9 +644,7 @@ def _set_fitrmax(self, value): self._fitrmax = float(value) return - fitrmax = property( - _get_fitrmax, _set_fitrmax, doc="Upper boundary for simulated PDF curve." - ) + fitrmax = property(_get_fitrmax, _set_fitrmax, doc="Upper boundary for simulated PDF curve.") # fitrstep @@ -664,9 +656,7 @@ def _set_fitrstep(self, value): self._fitrstep = float(value) return - fitrstep = property( - _get_fitrstep, _set_fitrstep, doc="R-step used for simulated PDF curve." - ) + fitrstep = property(_get_fitrstep, _set_fitrstep, doc="R-step used for simulated PDF curve.") # rcalc @@ -707,9 +697,7 @@ def _set_dGcalc(self, value): self._dGcalc = value return - dGcalc = property( - _get_dGcalc, _set_dGcalc, doc="List of standard deviations of Gcalc." - ) + dGcalc = property(_get_dGcalc, _set_dGcalc, doc="List of standard deviations of Gcalc.") # Gtrunc @@ -757,9 +745,7 @@ def _get_Gdiff(self): rv = [] return rv - Gdiff = property( - _get_Gdiff, doc="Difference between observed and calculated PDF on rcalc grid." - ) + Gdiff = property(_get_Gdiff, doc="Difference between observed and calculated PDF on rcalc grid.") # crw def _get_crw(self): diff --git a/src/diffpy/pdfgui/control/fitstructure.py b/src/diffpy/pdfgui/control/fitstructure.py index d38f2022..f643c994 100644 --- a/src/diffpy/pdfgui/control/fitstructure.py +++ b/src/diffpy/pdfgui/control/fitstructure.py @@ -18,12 +18,13 @@ import copy import re + import numpy -from diffpy.pdfgui.control.pdfstructure import PDFStructure from diffpy.pdfgui.control.constraint import Constraint -from diffpy.pdfgui.control.parameter import Parameter from diffpy.pdfgui.control.controlerrors import ControlTypeError, ControlValueError +from diffpy.pdfgui.control.parameter import Parameter +from diffpy.pdfgui.control.pdfstructure import PDFStructure from diffpy.structure import Atom @@ -309,12 +310,7 @@ def expandSuperCell(self, mno): # back to business acd = self._popAtomConstraints() mnofloats = numpy.array(mno[:3], dtype=float) - ijklist = [ - (i, j, k) - for i in range(mno[0]) - for j in range(mno[1]) - for k in range(mno[2]) - ] + ijklist = [(i, j, k) for i in range(mno[0]) for j in range(mno[1]) for k in range(mno[2])] # build a list of new atoms newatoms = [] for a in self.initial: @@ -389,9 +385,7 @@ def getSpaceGroupList(self): existing_names[sg.short_name] = True # sort by International Tables number, stay compatible with 2.3 n_sg = [(sg.number % 1000, sg) for sg in unique_named_list] - n_sg = sorted( - n_sg, key=lambda x: x[0] - ) # sort by the first element of tuple. + n_sg = sorted(n_sg, key=lambda x: x[0]) # sort by the first element of tuple. FitStructure.sorted_standard_space_groups = [sg for n, sg in n_sg] sglist = list(FitStructure.sorted_standard_space_groups) if self.custom_spacegroup: @@ -438,9 +432,7 @@ def expandAsymmetricUnit(self, spacegroup, indices, sgoffset=[0, 0, 0]): coreatoms = [self.initial[i] for i in ruindices] corepos = [a.xyz for a in coreatoms] coreUijs = [a.U for a in coreatoms] - eau = ExpandAsymmetricUnit( - spacegroup, corepos, coreUijs, sgoffset=sgoffset, eps=self.symposeps - ) + eau = ExpandAsymmetricUnit(spacegroup, corepos, coreUijs, sgoffset=sgoffset, eps=self.symposeps) # build a nested list of new atoms: newatoms = [] for i in range(len(coreatoms)): @@ -469,9 +461,7 @@ def expandAsymmetricUnit(self, spacegroup, indices, sgoffset=[0, 0, 0]): self._restoreAtomConstraints(acd) return - def applySymmetryConstraints( - self, spacegroup, indices, posflag, Uijflag, sgoffset=[0, 0, 0] - ): + def applySymmetryConstraints(self, spacegroup, indices, posflag, Uijflag, sgoffset=[0, 0, 0]): """Generate symmetry constraints for positions and thermal factors. Both positions and thermal factors may get corrected to reflect space group symmetry. Old positional and thermal constraints get @@ -511,9 +501,7 @@ def applySymmetryConstraints( selatoms = [self.initial[i] for i in uindices] selpos = [a.xyz for a in selatoms] selUijs = [a.U for a in selatoms] - symcon = SymmetryConstraints( - spacegroup, selpos, selUijs, sgoffset=sgoffset, eps=self.symposeps - ) + symcon = SymmetryConstraints(spacegroup, selpos, selUijs, sgoffset=sgoffset, eps=self.symposeps) # deal with positions if posflag: # fix positions: @@ -762,8 +750,8 @@ def load(self, z, subpath): subpath -- path to its own storage within project file """ # subpath = projname/fitname/structure/myname/ - from diffpy.pdfgui.utils import asunicode from diffpy.pdfgui.control.pdfguicontrol import CtrlUnpickler + from diffpy.pdfgui.utils import asunicode subs = subpath.split("/") rootDict = z.fileTree[subs[0]][subs[1]][subs[2]][subs[3]] diff --git a/src/diffpy/pdfgui/control/fitting.py b/src/diffpy/pdfgui/control/fitting.py index a11cbb71..8e24aed5 100644 --- a/src/diffpy/pdfgui/control/fitting.py +++ b/src/diffpy/pdfgui/control/fitting.py @@ -18,11 +18,13 @@ import threading import time +from diffpy.pdfgui.control.controlerrors import ( + ControlError, + ControlStatusError, + ControlValueError, +) from diffpy.pdfgui.control.organizer import Organizer -from diffpy.pdfgui.control.controlerrors import ControlError -from diffpy.pdfgui.control.controlerrors import ControlStatusError -from diffpy.pdfgui.control.controlerrors import ControlValueError -from diffpy.pdfgui.utils import safeCPickleDumps, pickle_loads +from diffpy.pdfgui.utils import pickle_loads, safeCPickleDumps # helper routines to deal with PDFfit2 exceptions @@ -30,11 +32,11 @@ def getEngineExceptions(): """Return a tuple of possible exceptions from diffpy.pdffit2.pdffit2.""" from diffpy.pdffit2.pdffit2 import ( - dataError, - unassignedError, + calculationError, constraintError, + dataError, structureError, - calculationError, + unassignedError, ) engine_exceptions = ( @@ -212,9 +214,7 @@ def load(self, z, subpath): self.parameters = CtrlUnpickler.loads(z.read(subpath + "parameters")) if "steps" in rootDict: - self.itemIndex, self.dataNameDict, self.snapshots = pickle_loads( - z.read(subpath + "steps") - ) + self.itemIndex, self.dataNameDict, self.snapshots = pickle_loads(z.read(subpath + "steps")) if "result" in rootDict: self.rw, self.res = pickle_loads(z.read(subpath + "result")) @@ -582,9 +582,7 @@ def close(self, force=False): # way while user choose to stop forcefully else: if self.isThreadRunning(): - raise ControlStatusError( - "Fitting: Fitting %s is still running" % self.name - ) + raise ControlStatusError("Fitting: Fitting %s is still running" % self.name) if self.thread is not None: self.thread.join() diff --git a/src/diffpy/pdfgui/control/organizer.py b/src/diffpy/pdfgui/control/organizer.py index 4746877f..31a5a095 100644 --- a/src/diffpy/pdfgui/control/organizer.py +++ b/src/diffpy/pdfgui/control/organizer.py @@ -13,11 +13,11 @@ # ############################################################################## -from diffpy.pdfgui.control.pdfcomponent import PDFComponent -from diffpy.pdfgui.control.fitdataset import FitDataSet -from diffpy.pdfgui.control.fitstructure import FitStructure from diffpy.pdfgui.control.calculation import Calculation from diffpy.pdfgui.control.controlerrors import ControlTypeError +from diffpy.pdfgui.control.fitdataset import FitDataSet +from diffpy.pdfgui.control.fitstructure import FitStructure +from diffpy.pdfgui.control.pdfcomponent import PDFComponent class Organizer(PDFComponent): diff --git a/src/diffpy/pdfgui/control/parameter.py b/src/diffpy/pdfgui/control/parameter.py index 6ed68d6d..cf8bbe94 100644 --- a/src/diffpy/pdfgui/control/parameter.py +++ b/src/diffpy/pdfgui/control/parameter.py @@ -20,10 +20,10 @@ import six from diffpy.pdfgui.control.controlerrors import ( - ControlTypeError, + ControlError, ControlKeyError, ControlRuntimeError, - ControlError, + ControlTypeError, ) @@ -143,9 +143,7 @@ def __getLinkedValue(self): try: srcpar = srcfit.parameters[srcidx] except KeyError: - raise ControlKeyError( - "Fitting '%s' has no parameter %s" % (fitname, srcidx) - ) + raise ControlKeyError("Fitting '%s' has no parameter %s" % (fitname, srcidx)) if srcpar.refined is not None: value = srcpar.refined diff --git a/src/diffpy/pdfgui/control/pdfdataset.py b/src/diffpy/pdfgui/control/pdfdataset.py index 4159ae77..6caa978a 100644 --- a/src/diffpy/pdfgui/control/pdfdataset.py +++ b/src/diffpy/pdfgui/control/pdfdataset.py @@ -16,14 +16,14 @@ """class PDFDataSet for experimental PDF data. """ +import copy import os.path import re -import copy import time from getpass import getuser +from diffpy.pdfgui.control.controlerrors import ControlFileError, ControlKeyError from diffpy.pdfgui.control.pdfcomponent import PDFComponent -from diffpy.pdfgui.control.controlerrors import ControlKeyError, ControlFileError class PDFDataSet(PDFComponent): @@ -146,10 +146,10 @@ def read(self, filename): self.readStr(fp.read()) except PDFDataFormatError as err: basename = os.path.basename(filename) - emsg = ( - "Could not open '%s' due to unsupported file format " - + "or corrupted data. [%s]" - ) % (basename, err) + emsg = ("Could not open '%s' due to unsupported file format " + "or corrupted data. [%s]") % ( + basename, + err, + ) raise ControlFileError(emsg) self.filename = os.path.abspath(filename) return self @@ -330,10 +330,7 @@ def writeStr(self): lines.append("##### start data") lines.append("#L r(A) G(r) d_r d_Gr") for i in range(len(self.robs)): - lines.append( - "%g %g %g %g" - % (self.robs[i], self.Gobs[i], self.drobs[i], self.dGobs[i]) - ) + lines.append("%g %g %g %g" % (self.robs[i], self.Gobs[i], self.drobs[i], self.dGobs[i])) # that should be it datastring = "\n".join(lines) + "\n" return datastring diff --git a/src/diffpy/pdfgui/control/pdfguicontrol.py b/src/diffpy/pdfgui/control/pdfguicontrol.py index e0816b74..bb39baa8 100644 --- a/src/diffpy/pdfgui/control/pdfguicontrol.py +++ b/src/diffpy/pdfgui/control/pdfguicontrol.py @@ -15,22 +15,25 @@ from __future__ import print_function -import sys import os +import sys import threading import time + import six import six.moves.cPickle as pickle -from diffpy.pdfgui.control.pdflist import PDFList -from diffpy.pdfgui.control.fitting import Fitting from diffpy.pdfgui.control.calculation import Calculation +from diffpy.pdfgui.control.controlerrors import ( + ControlError, + ControlFileError, + ControlTypeError, +) from diffpy.pdfgui.control.fitdataset import FitDataSet -from diffpy.pdfgui.control.organizer import Organizer from diffpy.pdfgui.control.fitstructure import FitStructure -from diffpy.pdfgui.control.controlerrors import ControlError -from diffpy.pdfgui.control.controlerrors import ControlFileError -from diffpy.pdfgui.control.controlerrors import ControlTypeError +from diffpy.pdfgui.control.fitting import Fitting +from diffpy.pdfgui.control.organizer import Organizer +from diffpy.pdfgui.control.pdflist import PDFList from diffpy.pdfgui.utils import asunicode, quote_plain @@ -434,9 +437,9 @@ def save(self, projfile=None): # self.projfile is unset here only due to a bug. assert self.projfile is not None - import zipfile import shutil import tempfile + import zipfile projbase = os.path.basename(self.projfile) projName = os.path.splitext(projbase)[0] @@ -492,9 +495,7 @@ def start(self, IDlist): self.redirectStdout() fits = [ID for ID in IDlist if isinstance(ID, Fitting)] # only add calcs which is not in fits, because fits will automatically run calcs under it anyway - calcs = [ - ID for ID in IDlist if isinstance(ID, Calculation) and ID.owner not in fits - ] + calcs = [ID for ID in IDlist if isinstance(ID, Calculation) and ID.owner not in fits] for calc in calcs: calc.start() self.enqueue(fits) @@ -516,7 +517,7 @@ def redirectStdout(self): This redirect engine output to StringIO if not done yet. """ - from diffpy.pdffit2 import redirect_stdout, output + from diffpy.pdffit2 import output, redirect_stdout if output.stdout is sys.stdout: redirect_stdout(six.StringIO()) diff --git a/src/diffpy/pdfgui/control/pdfguimacros.py b/src/diffpy/pdfgui/control/pdfguimacros.py index 91d78ed2..e91abe76 100644 --- a/src/diffpy/pdfgui/control/pdfguimacros.py +++ b/src/diffpy/pdfgui/control/pdfguimacros.py @@ -17,8 +17,8 @@ from __future__ import print_function -import os import copy +import os from diffpy.pdfgui.control.controlerrors import ControlValueError from diffpy.pdfgui.control.fitdataset import FitDataSet diff --git a/src/diffpy/pdfgui/control/pdfstructure.py b/src/diffpy/pdfgui/control/pdfstructure.py index 12e383c4..a63f8692 100644 --- a/src/diffpy/pdfgui/control/pdfstructure.py +++ b/src/diffpy/pdfgui/control/pdfstructure.py @@ -16,9 +16,9 @@ import copy import re -from diffpy.structure import PDFFitStructure +from diffpy.pdfgui.control.controlerrors import ControlFileError, ControlKeyError from diffpy.pdfgui.control.pdfcomponent import PDFComponent -from diffpy.pdfgui.control.controlerrors import ControlKeyError, ControlFileError +from diffpy.structure import PDFFitStructure class PDFStructure(PDFComponent, PDFFitStructure): @@ -73,9 +73,7 @@ def copy(self, other=None): # dictionary of allowed keys from self.pdffit dictionary, # that can be used in setvar and getvar methods. - _allowed_pdffit_vars = dict.fromkeys( - ("spdiameter", "stepcut", "delta1", "delta2", "sratio", "rcut") - ) + _allowed_pdffit_vars = dict.fromkeys(("spdiameter", "stepcut", "delta1", "delta2", "sratio", "rcut")) def setvar(self, var, value): """assign to data member using PdfFit-style variable diff --git a/src/diffpy/pdfgui/control/plotter.py b/src/diffpy/pdfgui/control/plotter.py index d475e2a2..77134fb1 100644 --- a/src/diffpy/pdfgui/control/plotter.py +++ b/src/diffpy/pdfgui/control/plotter.py @@ -13,9 +13,8 @@ # ############################################################################## +from diffpy.pdfgui.control.controlerrors import ControlConfigError, ControlStatusError from diffpy.pdfgui.control.pdfcomponent import PDFComponent -from diffpy.pdfgui.control.controlerrors import ControlConfigError -from diffpy.pdfgui.control.controlerrors import ControlStatusError from diffpy.pdfgui.gui.extendedplotframe import ExtendedPlotFrame # Preset plotting style @@ -226,19 +225,16 @@ def validate(self): # The logic below make sure only one of them can be true. if bItemIsVector: if self.bMultiData or self.bMultiStep: - emsg = ( - "({}, {}) can't be plotted with multiple " "refinements/steps" - ).format(self.xStr, self.yStr) + emsg = ("({}, {}) can't be plotted with multiple " "refinements/steps").format( + self.xStr, self.yStr + ) raise ControlConfigError(emsg) else: if not self.bMultiData and not self.bMultiStep: - raise ControlConfigError( - "(%s, %s) is a single point" % (self.xStr, self.yStr) - ) + raise ControlConfigError("(%s, %s) is a single point" % (self.xStr, self.yStr)) elif self.bMultiData and self.bMultiStep: emsg = ( - "({}, {}) can't be plotted with both multiple " - "refinements and multiple steps" + "({}, {}) can't be plotted with both multiple " "refinements and multiple steps" ).format(self.xStr, self.yStr) raise ControlConfigError(emsg) @@ -351,9 +347,7 @@ def draw(self): hMin = min(rs) hMax = max(rs) - self.plotwnd.insertCurve( - [hMin, hMax], [self.offset, self.offset], baselineStyle - ) + self.plotwnd.insertCurve([hMin, hMax], [self.offset, self.offset], baselineStyle) else: # update only self.plotwnd.updateData(self.ref, xs, ys) @@ -497,9 +491,7 @@ def _addCurve(dataIds): if y in ("Gdiff", "crw") and group == -1 and len(yset) > 0: _offset = shift # Create curve, get data for it and update it in the plot - curve = Plotter.Curve( - legend, self.window, xName, y, step, dataIds, _offset, style - ) + curve = Plotter.Curve(legend, self.window, xName, y, step, dataIds, _offset, style) self.curves.append(curve) return @@ -623,7 +615,8 @@ def export(self, filename): # Check if any curve if len(self.curves) == 0: return - import time, getpass + import getpass + import time outfile = open(filename, "w") header = "# Generated on %s by %s.\n" % (time.ctime(), getpass.getuser()) @@ -661,7 +654,7 @@ def _exportCompactData(fp, xylist, xynames=None): datasets = [] datanames = [] xt2idx = {} - for ((x, y), (xn, yn)) in zip(xylist, xynames): + for (x, y), (xn, yn) in zip(xylist, xynames): if x is None or not len(x): continue if y is None or not len(y): diff --git a/src/diffpy/pdfgui/control/structureviewer.py b/src/diffpy/pdfgui/control/structureviewer.py index 5a064222..d58def97 100644 --- a/src/diffpy/pdfgui/control/structureviewer.py +++ b/src/diffpy/pdfgui/control/structureviewer.py @@ -18,10 +18,10 @@ from __future__ import print_function -import sys import os.path -import tempfile import shutil +import sys +import tempfile from diffpy.pdfgui.control.controlerrors import ControlConfigError @@ -151,6 +151,7 @@ def __del__(self): # short circuit if nothing has been created if self._tmpdir is None: return + # Function for showing unremovable files def onerror(fnc, path, error): print(("Cannot remove %s - %s" % (path, error)), file=sys.stderr) @@ -176,8 +177,8 @@ def _getArgumentList(self, strupath): Return list of arguments (not including the viewer executable). """ - import shlex import re + import shlex # make sure shlex.split is not called with None, because # it would read standard input diff --git a/src/diffpy/pdfgui/doc/manual/extractEquations.py b/src/diffpy/pdfgui/doc/manual/extractEquations.py index 99d833a4..4c32814e 100644 --- a/src/diffpy/pdfgui/doc/manual/extractEquations.py +++ b/src/diffpy/pdfgui/doc/manual/extractEquations.py @@ -31,9 +31,9 @@ ############################################################################## # business -import sys import os import shutil +import sys def loadEquations(): diff --git a/src/diffpy/pdfgui/doc/manual/fixHTMLCode.py b/src/diffpy/pdfgui/doc/manual/fixHTMLCode.py index 86fa6b2e..0e410070 100644 --- a/src/diffpy/pdfgui/doc/manual/fixHTMLCode.py +++ b/src/diffpy/pdfgui/doc/manual/fixHTMLCode.py @@ -16,9 +16,9 @@ ############################################################################## # business -import sys import os import re +import sys eqcnt = 0 diff --git a/src/diffpy/pdfgui/doc/manual/pdfgui.html b/src/diffpy/pdfgui/doc/manual/pdfgui.html index 849b22fe..24219aeb 100644 --- a/src/diffpy/pdfgui/doc/manual/pdfgui.html +++ b/src/diffpy/pdfgui/doc/manual/pdfgui.html @@ -9,7 +9,7 @@ indicated in each source file). --> " diff --git a/doc/manual/pdfgui.html b/doc/manual/html/pdfgui.html similarity index 99% rename from doc/manual/pdfgui.html rename to doc/manual/html/pdfgui.html index 24219aeb..5c4a963f 100644 --- a/doc/manual/pdfgui.html +++ b/doc/manual/html/pdfgui.html @@ -1069,7 +1069,7 @@

2.2 Creating a simple fit using a preexisting structure file exercise a preexisting structure file Ni.stru is to be loaded.

-images/fig2-01 +images/fig2-01

Figure 2.1: PDFgui window with fit tree and Plot Control panels to the left and current action panel to the right. The fit tree panel features the current fit @@ -1103,7 +1103,7 @@

2.2 Creating a simple fit using a preexisting structure file were collected at 300 K.

-images/fig2-02 +images/fig2-02

Figure 2.2: Appearance of a PDFgui window after a PDF dataset is loaded. The Fit Tree panel features the current fit, loaded Ni structure, and loaded Ni PDF @@ -1137,7 +1137,7 @@

2.2 Creating a simple fit using a preexisting structure file rightmost “quick-plot” button in the tool bar.

-images/fig2-03 +images/fig2-03

Figure 2.3: Adjusting data set related configuration. @@ -1168,7 +1168,7 @@

2.2 Creating a simple fit using a preexisting structure file Figure 2.4.

-images/fig2-04 +images/fig2-04

Figure 2.4: Setting up the refinement parameters and constraints. @@ -1187,7 +1187,7 @@

2.2 Creating a simple fit using a preexisting structure file

-images/fig2-05 +images/fig2-05

Figure 2.5: Setting up the refinement parameters and constraints. @@ -1210,7 +1210,7 @@

2.2 Creating a simple fit using a preexisting structure file that the parameter assignment is done correctly.

-images/fig2-06 +images/fig2-06

Figure 2.6: Reviewing the fit parameters and conditions. @@ -1231,7 +1231,7 @@

2.2 Creating a simple fit using a preexisting structure file illustrated in Figure 2.7.

-images/fig2-07 +images/fig2-07

Figure 2.7: While the refinement is running, the refinement progress is displayed in the PDFfit2 Output panel. @@ -1252,7 +1252,7 @@

2.2 Creating a simple fit using a preexisting structure file may make it difficult to reproduce the fit.

-images/fig2-08 +images/fig2-08

Figure 2.8: Updating the set of initial values of refined parameters. @@ -1267,13 +1267,13 @@

2.2 Creating a simple fit using a preexisting structure file fitting is in progress, the content will be updated after each fit iteration.

-images/fig2-09 +images/fig2-09

Figure 2.9: An example of PDFgui plotting capabilities: displaying a fit.

-images/fig2-10 +images/fig2-10

Figure 2.10: An example of PDFgui plotting capabilities: displaying a parameter. @@ -1284,7 +1284,7 @@

2.2 Creating a simple fit using a preexisting structure file file, or saved along with the entire project for future reference.

-images/fig2-11 +images/fig2-11

Figure 2.11: Using “Journal” feature can be a convenient way for taking notes. @@ -1406,7 +1406,7 @@

3.1 Building structure model using crystal symmetry

sites with the proper symmetry.

-images/fig3-01 +images/fig3-01

Figure 3.1: Expanding the unit cell using space group information. @@ -1435,7 +1435,7 @@

3.1 Building structure model using crystal symmetry

identical to these described in Creating a simple fit using a preexisting structure file.

-images/fig3-02 +images/fig3-02

Figure 3.2: Setting up symmetry constraints to be used in a refinement. @@ -1472,7 +1472,7 @@

3.2 Calculating PDF from a structure

set is loaded, as shown in Figure 3.3.

-images/fig3-03 +images/fig3-03

Figure 3.3: An example of the calculation configuration panel. @@ -1582,7 +1582,7 @@

3.3.1 Multistage fitting

parameter is not yet refined. An example of this is shown in Figure 3.4.

-images/fig3-04 +images/fig3-04

Figure 3.4: An example of linked fits. The output of a converged fit will be fed into the succeeding fit in the sequence as an input. @@ -1678,7 +1678,7 @@

3.3.2 Sequential fitting of incremental r-series

is done, you can review the results using the plot control.

-images/fig3-05 +images/fig3-05

Figure 3.5: Appearance of the setup panel for specifying an incremental r-series fit conditions. @@ -1741,7 +1741,7 @@

3.3.3 Sequential fitting of temperature series

The data can be ordered by temperature by clicking the “Temperature” header.

-images/fig3-06 +images/fig3-06

Figure 3.6: Setting up a T-series sequential refinement for LaMnO3. Ordering by temperature will ensure that the fits are linked correctly. @@ -1768,7 +1768,7 @@

3.3.3 Sequential fitting of temperature series

the plot of Uiso(20) vs T.

-images/fig3-07 +images/fig3-07

Figure 3.7: Displaying the refinement results as a function of external parameter: T-series refinement of LaMnO3, example of isotropic ADP of @@ -1828,7 +1828,7 @@

3.3.4 Sequential fitting of doping series

previous example.

-images/fig3-08 +images/fig3-08

Figure 3.8: After loading of the Ca-doping data series of LaMnO3 system, proper doping assignment needs to be carried out, as the doping levels introspected @@ -1872,7 +1872,7 @@

3.3.4 Sequential fitting of doping series

sequential refinement of the doping series.

-images/fig3-09 +images/fig3-09

Figure 3.9: Sequence of refined parameters, such as lattice constants, can be plotted vs doping using PDFgui plotting facilities. Figure features lattice @@ -2049,7 +2049,7 @@

3.4 Nanoparticle structure

Quantitative size-dependent structure and strain determination of CdSe nanoparticles using atomic pair distribution function analysis.

-images/fig3-10 +images/fig3-10

Figure 3.10: Fitting the structure of a nanoparticle: 3nm CdSe nanoparticle example. @@ -2141,7 +2141,7 @@

4.1 PDF plotting

-images/fig4-01 +images/fig4-01

Figure 4.1: Plotting window featuring Rw vs refinement step for Ni example. The basic functionality for manipulating the plot is provided through icons @@ -2185,7 +2185,7 @@

4.2 Displaying the structure

An example Ni structure visualization with AtomEye is shown in Figure 4.2.

-images/fig4-02 +images/fig4-02

Figure 4.2: Using AtomEye functionality (if installed on your system) for 3D visualization of the initial and refined PDF structures: example of Ni @@ -2511,7 +2511,7 @@

Renamed variables

(float Å^-1, default 0 Å^-1, qsig in PDFFIT)
PDF Gaussian dampening envelope due to limited Q-resolution. Not applied when equal to zero. The Gaussian envelope is of the form -

images/eq-01.png

+

images/eq-01.png

Dataset: qbroad
@@ -2627,7 +2627,7 @@

5.4 PDF peak width

the motion can be strongly correlated leading to a sharpening of the first peak(s) in the observed PDF. PDFfit2 provides three different correction terms for the PDF peak width. The final width is given by -

images/eq-02.png

+

images/eq-02.png

Here the primed sigma is the peak width without correlation, which is computed from the anisotropic displacement parameters. The first two terms correct for the effects of correlated motion. Within the scope of the users diff --git a/doc/manual/html/readme.txt b/doc/manual/html/readme.txt new file mode 100644 index 00000000..e1100ec8 --- /dev/null +++ b/doc/manual/html/readme.txt @@ -0,0 +1,2 @@ +This directory need to be relativly the same as doc/build/html/manual from +doc/source/_static/images diff --git a/doc/manual/images/Makefile b/doc/source/images/Makefile similarity index 100% rename from doc/manual/images/Makefile rename to doc/source/images/Makefile diff --git a/doc/manual/images/eq-01.png b/doc/source/images/eq-01.png similarity index 100% rename from doc/manual/images/eq-01.png rename to doc/source/images/eq-01.png diff --git a/doc/manual/images/eq-02.png b/doc/source/images/eq-02.png similarity index 100% rename from doc/manual/images/eq-02.png rename to doc/source/images/eq-02.png diff --git a/doc/manual/images/fig2-01.png b/doc/source/images/fig2-01.png similarity index 100% rename from doc/manual/images/fig2-01.png rename to doc/source/images/fig2-01.png 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doc/manual/images/originals/fig4-01.png rename to doc/source/images/originals/fig4-01.png diff --git a/doc/manual/images/originals/fig4-02.png b/doc/source/images/originals/fig4-02.png similarity index 100% rename from doc/manual/images/originals/fig4-02.png rename to doc/source/images/originals/fig4-02.png diff --git a/doc/source/index.rst b/doc/source/index.rst index 4821eb80..08740bd2 100644 --- a/doc/source/index.rst +++ b/doc/source/index.rst @@ -17,8 +17,8 @@ or neutron diffraction data and comes with built in graphical and structure visualization capabilities. PDFgui is a friendly interface to the PDFfit2 refinement engine, with many -powerful extensions. To get started, please open the manual (:download:`html <../manual/pdfgui.html>` -/:download:`pdf <../manual/pdfgui.pdf>`) from the help menu or follow the :ref:`quick_start`. +powerful extensions. To get started, please open the :ref:`manual` +(:download:`pdf <../manual/pdfgui.pdf>`) from the help menu or follow the :ref:`tutorial`. ======= Authors @@ -89,6 +89,7 @@ Table of contents license release + manual Package API ======= diff --git a/doc/source/manual.rst b/doc/source/manual.rst new file mode 100644 index 00000000..9667d818 --- /dev/null +++ b/doc/source/manual.rst @@ -0,0 +1,16 @@ +.. _manual: + +Manual +====== + +Resources used +-------------- + +- :download:`Ni data ` +- :download:`Temperature data series ` +- :download:`Doping data series ` +- :download:`tui Mn-O script ` +- :download:`Nanoparticle structure ` + +.. raw:: html + :file: ../manual/html/pdfgui.html diff --git a/doc/source/manual_resources/Doping data series.zip b/doc/source/manual_resources/Doping data series.zip new file mode 100644 index 0000000000000000000000000000000000000000..ad2213c06ecdaa30beebcae8004289cdebb8fe19 GIT binary patch literal 226194 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similarity index 100% rename from doc/tutorial/tui_mno_bond_lengths.py rename to doc/source/manual_resources/tui_mno_bond_lengths.py diff --git a/doc/source/tutorial.rst b/doc/source/tutorial.rst index ab3d7002..1a199f09 100644 --- a/doc/source/tutorial.rst +++ b/doc/source/tutorial.rst @@ -1,4 +1,4 @@ -.. _quick_start: +.. _tutorial: Tutorial ######## @@ -13,8 +13,9 @@ Lesson 1: Creating simple fit of Ni PDF Input files: -* :download:`Ni-xray.gr <../tutorial/Ni-xray.gr>` - experimental X-ray PDF data -* :download:`Ni.stru <../tutorial/Ni.stru>` - Ni f.c.c. structure in PDFfit format +- :download:`Ni data ` containing: + 1. Ni-xray.gr - experimental X-ray PDF data + 2. Ni.stru - Ni f.c.c. structure in PDFfit format Procedure: diff --git a/doc/tutorial/1050K.gr b/doc/tutorial/1050K.gr deleted file mode 100644 index 7f05cdc5..00000000 --- a/doc/tutorial/1050K.gr +++ /dev/null @@ -1,2062 +0,0 @@ -History written: Fri Apr 30 17:46:38 2004 -produced by -##### Run Information runCorrection=T -prep=gsas machine=npdf -run=1050K background=npdf_00907 -smooth=2 smoothParam=32 32 0 backKillThresh=-1.0 -in beam: radius=0.635 height=2.54 -temp=308 runTitle=LaMnO3 1050.0, npdf_01028 HIPPO-furnace - -##### Vanadium runCorrection=T -run=npdf_00709 background=npdf_00710 -smooth=2 smoothParam=32 32 0 vanKillThresh=4.0 vBackKillThresh=-1.0 -in beam: radius=0.635 height=2.54 - -##### Container runCorrection=T -run=npdf_00917 background=npdf_00907 -smooth=2 smoothParam=32 32 0 cBackKillThresh=-1.0 -wallThick=0.023 atomDensity=0.072110 -atomic information: scattCS=5.100 absorpCS=5.080 - -##### Sample Material numElements=3 NormLaue=0.47445 -Element relAtomNum atomMass atomCoherCS atomIncoherCS atomAbsorpCS - O 0.6000 15.999 4.2320 0.0008 0.00019 - Mn 0.2000 54.931 -1.7500 0.4000 13.30000 - La 0.2000 138.905 8.5300 1.1300 8.97000 -density= effDensity=3.2839 - -##### Banks=6 deltaQ=0.01 matchRef=0 matchScal=T matchOffset=T -bank angle blendQmin blendQmax (0.0 means no info) - 1 90.0 1.62 29.42 - 2 -90.0 1.62 29.42 - 3 119.0 1.97 35.85 - 4 -119.0 1.97 35.85 - 5 148.0 2.20 40.00 - 6 -148.0 2.20 40.00 - -##### Program Specific Information -## Ft calcError=1 (1 for true, 0 for false) -numRpoints=2000 maxR=20.0 numDensity=0.0 intMaxR=1.5 -## Damp Qmin=2.0 Qmax=32 startDampQ=32 QAveMin=0.6 -dampFuncType=0 modEqn=1.0000*S(Q) +0.0000 +0.0000*Q dampExtraToZero=0 -## Blend numBanks=6 banks=1,2,3,4,5,6 -## Soqd minProcOut=0 -samPlazcek=0 vanPlazcek=0 smoothData=0 modifyData=1 -## Corps minProcOut=0 numBanksMiss=0 - -##### prepgsas prepOutput=1 numBanksMiss=0 fileExt=gsa -instParamFile=npdf_displex_757.iparm -numBanksAdd=0 -numBanksMult=6 -Bank# mulData mulBack - 1 1.0230 1.0000 - 2 1.0300 1.0000 - 3 1.0200 1.0000 - 4 0.9800 1.0000 - 5 0.9930 1.0000 - 6 0.9750 1.0000 -##### start data -#O0 rg_int sig_rg_int low_int sig_low_int rmax rhofit -#S 1 - PDF from PDFgetN -#P0 -12.20626 0.26041 0.52643 0.00805 1.50 0.0567 -#L r G(r) dr dG(r) - 0.010 -0.296 0.0 0.0259 - 0.020 -0.582 0.0 0.0499 - 0.030 -0.849 0.0 0.0701 - 0.040 -1.087 0.0 0.0851 - 0.050 -1.289 0.0 0.0940 - 0.060 -1.448 0.0 0.0962 - 0.070 -1.557 0.0 0.0922 - 0.080 -1.612 0.0 0.0829 - 0.090 -1.610 0.0 0.0703 - 0.100 -1.550 0.0 0.0575 - 0.110 -1.433 0.0 0.0494 - 0.120 -1.260 0.0 0.0502 - 0.130 -1.038 0.0 0.0583 - 0.140 -0.771 0.0 0.0686 - 0.150 -0.467 0.0 0.0771 - 0.160 -0.136 0.0 0.0818 - 0.170 0.212 0.0 0.0823 - 0.180 0.568 0.0 0.0788 - 0.190 0.919 0.0 0.0728 - 0.200 1.256 0.0 0.0662 - 0.210 1.568 0.0 0.0617 - 0.220 1.848 0.0 0.0614 - 0.230 2.087 0.0 0.0650 - 0.240 2.281 0.0 0.0707 - 0.250 2.426 0.0 0.0758 - 0.260 2.520 0.0 0.0788 - 0.270 2.566 0.0 0.0790 - 0.280 2.566 0.0 0.0763 - 0.290 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vBackKillThresh=-1.0 -in beam: radius=0.635 height=2.54 - -##### Container runCorrection=T -run=npdf_00917 background=npdf_00907 -smooth=2 smoothParam=32 32 0 cBackKillThresh=-1.0 -wallThick=0.023 atomDensity=0.072110 -atomic information: scattCS=5.100 absorpCS=5.080 - -##### Sample Material numElements=3 NormLaue=0.47445 -Element relAtomNum atomMass atomCoherCS atomIncoherCS atomAbsorpCS - O 0.6000 15.999 4.2320 0.0008 0.00019 - Mn 0.2000 54.931 -1.7500 0.4000 13.30000 - La 0.2000 138.905 8.5300 1.1300 8.97000 -density= effDensity=3.2670 - -##### Banks=6 deltaQ=0.01 matchRef=0 matchScal=T matchOffset=T -bank angle blendQmin blendQmax (0.0 means no info) - 1 90.0 1.62 29.42 - 2 -90.0 1.62 29.42 - 3 119.0 1.97 35.85 - 4 -119.0 1.97 35.85 - 5 148.0 2.20 40.00 - 6 -148.0 2.20 40.00 - -##### Program Specific Information -## Ft calcError=1 (1 for true, 0 for false) -numRpoints=2000 maxR=20.0 numDensity=0.0 intMaxR=1.5 -## Damp Qmin=2.0 Qmax=32 startDampQ=32 QAveMin=0.6 -dampFuncType=0 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0.0 0.0712 - 19.960 -0.038 0.0 0.0711 - 19.970 0.047 0.0 0.0711 - 19.980 0.122 0.0 0.0712 - 19.990 0.189 0.0 0.0713 - 20.000 0.248 0.0 0.0713 diff --git a/doc/tutorial/700K.gr b/doc/tutorial/700K.gr deleted file mode 100644 index 4907d89d..00000000 --- a/doc/tutorial/700K.gr +++ /dev/null @@ -1,2062 +0,0 @@ -History written: Fri Apr 30 14:27:53 2004 -produced by -##### Run Information runCorrection=T -prep=gsas machine=npdf -run=700K background=npdf_00907 -smooth=2 smoothParam=32 32 0 backKillThresh=-1.0 -in beam: radius=0.635 height=2.54 -temp=308 runTitle=LaMnO3 700.0, npdf_01020 HIPPO-furnace - -##### Vanadium runCorrection=T -run=npdf_00709 background=npdf_00710 -smooth=2 smoothParam=32 32 0 vanKillThresh=4.0 vBackKillThresh=-1.0 -in beam: radius=0.635 height=2.54 - -##### Container runCorrection=T -run=npdf_00917 background=npdf_00907 -smooth=2 smoothParam=32 32 0 cBackKillThresh=-1.0 -wallThick=0.023 atomDensity=0.072110 -atomic information: scattCS=5.100 absorpCS=5.080 - -##### Sample Material numElements=3 NormLaue=0.47445 -Element relAtomNum atomMass atomCoherCS atomIncoherCS atomAbsorpCS - O 0.6000 15.999 4.2320 0.0008 0.00019 - Mn 0.2000 54.931 -1.7500 0.4000 13.30000 - La 0.2000 138.905 8.5300 1.1300 8.97000 -density= effDensity=3.3365 - -##### Banks=6 deltaQ=0.01 matchRef=0 matchScal=T matchOffset=T -bank angle blendQmin blendQmax (0.0 means no info) - 1 90.0 1.62 29.42 - 2 -90.0 1.62 29.42 - 3 119.0 1.97 35.85 - 4 -119.0 1.97 35.85 - 5 148.0 2.20 40.00 - 6 -148.0 2.20 40.00 - -##### Program Specific Information -## Ft calcError=1 (1 for true, 0 for false) -numRpoints=2000 maxR=20.0 numDensity=0.0 intMaxR=1.5 -## Damp Qmin=2.0 Qmax=32 startDampQ=32 QAveMin=0.6 -dampFuncType=0 modEqn=1.0000*S(Q) +0.0000 +0.0000*Q dampExtraToZero=0 -## Blend numBanks=6 banks=1,2,3,4,5,6 -## Soqd minProcOut=0 -samPlazcek=0 vanPlazcek=0 smoothData=0 modifyData=1 -## Corps minProcOut=0 numBanksMiss=0 - -##### prepgsas prepOutput=1 numBanksMiss=0 fileExt=gsa 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runCorrection=T -prep=gsas machine=npdf -run=730K background=npdf_00907 -smooth=2 smoothParam=32 32 0 backKillThresh=-1.0 -in beam: radius=0.635 height=2.54 -temp=308 runTitle=LaMnO3 730.0, npdf_01022 HIPPO-furnace - -##### Vanadium runCorrection=T -run=npdf_00709 background=npdf_00710 -smooth=2 smoothParam=32 32 0 vanKillThresh=4.0 vBackKillThresh=-1.0 -in beam: radius=0.635 height=2.54 - -##### Container runCorrection=T -run=npdf_00917 background=npdf_00907 -smooth=2 smoothParam=32 32 0 cBackKillThresh=-1.0 -wallThick=0.023 atomDensity=0.072110 -atomic information: scattCS=5.100 absorpCS=5.080 - -##### Sample Material numElements=3 NormLaue=0.47445 -Element relAtomNum atomMass atomCoherCS atomIncoherCS atomAbsorpCS - O 0.6000 15.999 4.2320 0.0008 0.00019 - Mn 0.2000 54.931 -1.7500 0.4000 13.30000 - La 0.2000 138.905 8.5300 1.1300 8.97000 -density= effDensity=3.3338 - -##### Banks=6 deltaQ=0.01 matchRef=0 matchScal=T matchOffset=T -bank angle blendQmin blendQmax (0.0 means no info) - 1 90.0 1.62 29.42 - 2 -90.0 1.62 29.42 - 3 119.0 1.97 35.85 - 4 -119.0 1.97 35.85 - 5 148.0 2.20 40.00 - 6 -148.0 2.20 40.00 - -##### Program Specific Information -## Ft calcError=1 (1 for true, 0 for false) -numRpoints=2000 maxR=20.0 numDensity=0.0 intMaxR=1.5 -## Damp Qmin=2.0 Qmax=32 startDampQ=32 QAveMin=0.6 -dampFuncType=0 modEqn=1.0000*S(Q) +0.0000 +0.0000*Q dampExtraToZero=0 -## Blend numBanks=6 banks=1,2,3,4,5,6 -## Soqd minProcOut=0 -samPlazcek=0 vanPlazcek=0 smoothData=0 modifyData=1 -## Corps minProcOut=0 numBanksMiss=0 - -##### prepgsas prepOutput=1 numBanksMiss=0 fileExt=gsa -instParamFile=npdf_displex_757.iparm -numBanksAdd=0 -numBanksMult=6 -Bank# mulData mulBack - 1 1.0230 1.0000 - 2 1.0300 1.0000 - 3 1.0200 1.0000 - 4 0.9800 1.0000 - 5 0.9930 1.0000 - 6 0.9750 1.0000 -##### start data -#O0 rg_int sig_rg_int low_int sig_low_int rmax rhofit -#S 1 - PDF from PDFgetN -#P0 -9.57847 0.25869 0.22783 0.00800 1.50 0.0696 -#L r G(r) dr dG(r) - 0.010 -0.289 0.0 0.0258 - 0.020 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vanKillThresh=4.0 vBackKillThresh=-1.0 -in beam: radius=0.635 height=2.54 - -##### Container runCorrection=T -run=npdf_00917 background=npdf_00907 -smooth=2 smoothParam=32 32 0 cBackKillThresh=-1.0 -wallThick=0.023 atomDensity=0.072110 -atomic information: scattCS=5.100 absorpCS=5.080 - -##### Sample Material numElements=3 NormLaue=0.47445 -Element relAtomNum atomMass atomCoherCS atomIncoherCS atomAbsorpCS - O 0.6000 15.999 4.2320 0.0008 0.00019 - Mn 0.2000 54.931 -1.7500 0.4000 13.30000 - La 0.2000 138.905 8.5300 1.1300 8.97000 -density= effDensity=3.3267 - -##### Banks=6 deltaQ=0.01 matchRef=0 matchScal=T matchOffset=T -bank angle blendQmin blendQmax (0.0 means no info) - 1 90.0 1.62 29.42 - 2 -90.0 1.62 29.42 - 3 119.0 1.97 35.85 - 4 -119.0 1.97 35.85 - 5 148.0 2.20 40.00 - 6 -148.0 2.20 40.00 - -##### Program Specific Information -## Ft calcError=1 (1 for true, 0 for false) -numRpoints=2000 maxR=20.0 numDensity=0.0 intMaxR=1.5 -## Damp Qmin=2.0 Qmax=32 startDampQ=32 QAveMin=0.6 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-##### Run Information runCorrection=T -prep=gsas machine=npdf -run=800K background=npdf_00907 -smooth=2 smoothParam=32 32 0 backKillThresh=-1.0 -in beam: radius=0.635 height=2.54 -temp=308 runTitle=LaMnO3 800.0, npdf_01025 HIPPO-furnace - -##### Vanadium runCorrection=T -run=npdf_00709 background=npdf_00710 -smooth=2 smoothParam=32 32 0 vanKillThresh=4.0 vBackKillThresh=-1.0 -in beam: radius=0.635 height=2.54 - -##### Container runCorrection=T -run=npdf_00917 background=npdf_00907 -smooth=2 smoothParam=32 32 0 cBackKillThresh=-1.0 -wallThick=0.023 atomDensity=0.072110 -atomic information: scattCS=5.100 absorpCS=5.080 - -##### Sample Material numElements=3 NormLaue=0.47445 -Element relAtomNum atomMass atomCoherCS atomIncoherCS atomAbsorpCS - O 0.6000 15.999 4.2320 0.0008 0.00019 - Mn 0.2000 54.931 -1.7500 0.4000 13.30000 - La 0.2000 138.905 8.5300 1.1300 8.97000 -density= effDensity=3.3237 - -##### Banks=6 deltaQ=0.01 matchRef=0 matchScal=T matchOffset=T -bank angle blendQmin blendQmax (0.0 means no info) - 1 90.0 1.62 29.42 - 2 -90.0 1.62 29.42 - 3 119.0 1.97 35.85 - 4 -119.0 1.97 35.85 - 5 148.0 2.20 40.00 - 6 -148.0 2.20 40.00 - -##### Program Specific Information -## Ft calcError=1 (1 for true, 0 for false) -numRpoints=2000 maxR=20.0 numDensity=0.0 intMaxR=1.5 -## Damp Qmin=2.0 Qmax=32 startDampQ=32 QAveMin=0.6 -dampFuncType=0 modEqn=1.0000*S(Q) +0.0000 +0.0000*Q dampExtraToZero=0 -## Blend numBanks=6 banks=1,2,3,4,5,6 -## Soqd minProcOut=0 -samPlazcek=0 vanPlazcek=0 smoothData=0 modifyData=1 -## Corps minProcOut=0 numBanksMiss=0 - -##### prepgsas prepOutput=1 numBanksMiss=0 fileExt=gsa -instParamFile=npdf_displex_757.iparm -numBanksAdd=0 -numBanksMult=6 -Bank# mulData mulBack - 1 1.0230 1.0000 - 2 1.0300 1.0000 - 3 1.0200 1.0000 - 4 0.9800 1.0000 - 5 0.9930 1.0000 - 6 0.9750 1.0000 -##### start data -#O0 rg_int sig_rg_int low_int sig_low_int rmax rhofit -#S 1 - PDF from PDFgetN -#P0 -12.92466 0.25832 0.22632 0.00799 1.50 0.0664 -#L r G(r) dr dG(r) - 0.010 -0.276 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numElements=3 NormLaue=0.47445 -Element relAtomNum atomMass atomCoherCS atomIncoherCS atomAbsorpCS - O 0.6000 15.999 4.2320 0.0008 0.00019 - Mn 0.2000 54.931 -1.7500 0.4000 13.30000 - La 0.2000 138.905 8.5300 1.1300 8.97000 -density= effDensity=3.3207 - -##### Banks=6 deltaQ=0.01 matchRef=0 matchScal=T matchOffset=T -bank angle blendQmin blendQmax (0.0 means no info) - 1 90.0 1.62 29.42 - 2 -90.0 1.62 29.42 - 3 119.0 1.97 35.85 - 4 -119.0 1.97 35.85 - 5 148.0 2.20 40.00 - 6 -148.0 2.20 40.00 - -##### Program Specific Information -## Ft calcError=1 (1 for true, 0 for false) -numRpoints=2000 maxR=20.0 numDensity=0.0 intMaxR=1.5 -## Damp Qmin=2.0 Qmax=32 startDampQ=32 QAveMin=0.6 -dampFuncType=0 modEqn=1.0000*S(Q) +0.0000 +0.0000*Q dampExtraToZero=0 -## Blend numBanks=6 banks=1,2,3,4,5,6 -## Soqd minProcOut=0 -samPlazcek=0 vanPlazcek=0 smoothData=0 modifyData=1 -## Corps minProcOut=0 numBanksMiss=0 - -##### prepgsas prepOutput=1 numBanksMiss=0 fileExt=gsa 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-run=npdf_00709 background=npdf_00710 -smooth=2 smoothParam=32 32 0 vanKillThresh=4.0 vBackKillThresh=-1.0 -in beam: radius=0.635 height=2.54 - -##### Container runCorrection=T -run=npdf_00917 background=npdf_00907 -smooth=2 smoothParam=32 32 0 cBackKillThresh=-1.0 -wallThick=0.023 atomDensity=0.072110 -atomic information: scattCS=5.100 absorpCS=5.080 - -##### Sample Material numElements=3 NormLaue=0.47445 -Element relAtomNum atomMass atomCoherCS atomIncoherCS atomAbsorpCS - O 0.6000 15.999 4.2320 0.0008 0.00019 - Mn 0.2000 54.931 -1.7500 0.4000 13.30000 - La 0.2000 138.905 8.5300 1.1300 8.97000 -density= effDensity=5.2375 - -##### Banks=6 deltaQ=0.01 matchRef=0 matchScal=T matchOffset=T -bank angle blendQmin blendQmax (0.0 means no info) - 1 90.0 1.62 29.42 - 2 -90.0 1.62 29.42 - 3 119.0 1.97 35.85 - 4 -119.0 1.97 35.85 - 5 148.0 2.20 40.00 - 6 -148.0 2.20 40.00 - -##### Program Specific Information -## Ft calcError=1 (1 for true, 0 for false) -numRpoints=2000 maxR=20.0 numDensity=0.0 intMaxR=1.5 -## Damp Qmin=2.0 Qmax=32 startDampQ=32 QAveMin=0.6 -dampFuncType=0 modEqn=1.0000*S(Q) +0.0000 +0.0000*Q dampExtraToZero=0 -## Blend numBanks=6 banks=1,2,3,4,5,6 -## Soqd minProcOut=0 -samPlazcek=0 vanPlazcek=0 smoothData=0 modifyData=1 -## Corps minProcOut=0 numBanksMiss=0 - -##### prepgsas prepOutput=1 numBanksMiss=0 fileExt=gsa -instParamFile=npdf_displex_757.iparm -numBanksAdd=0 -numBanksMult=6 -Bank# mulData mulBack - 1 1.3500 1.0000 - 2 1.3500 1.0000 - 3 0.9200 1.0000 - 4 0.8800 1.0000 - 5 0.9000 1.0000 - 6 0.8800 1.0000 -##### start data -#O0 rg_int sig_rg_int low_int sig_low_int rmax rhofit -#S 1 - PDF from PDFgetN -#P0 -12.75313 0.25571 1.85077 0.00791 1.50 0.0630 -#L r G(r) dr dG(r) - 0.010 0.426 0.0 0.0253 - 0.020 0.859 0.0 0.0488 - 0.030 1.305 0.0 0.0685 - 0.040 1.767 0.0 0.0832 - 0.050 2.248 0.0 0.0919 - 0.060 2.748 0.0 0.0942 - 0.070 3.263 0.0 0.0904 - 0.080 3.788 0.0 0.0815 - 0.090 4.314 0.0 0.0694 - 0.100 4.832 0.0 0.0570 - 0.110 5.329 0.0 0.0490 - 0.120 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0.0701 - 18.950 -0.588 0.0 0.0701 - 18.960 -0.580 0.0 0.0700 - 18.970 -0.558 0.0 0.0700 - 18.980 -0.520 0.0 0.0699 - 18.990 -0.465 0.0 0.0700 - 19.000 -0.391 0.0 0.0700 - 19.010 -0.297 0.0 0.0701 - 19.020 -0.185 0.0 0.0701 - 19.030 -0.054 0.0 0.0701 - 19.040 0.091 0.0 0.0701 - 19.050 0.250 0.0 0.0700 - 19.060 0.418 0.0 0.0700 - 19.070 0.592 0.0 0.0699 - 19.080 0.769 0.0 0.0699 - 19.090 0.945 0.0 0.0699 - 19.100 1.117 0.0 0.0700 - 19.110 1.282 0.0 0.0701 - 19.120 1.438 0.0 0.0701 - 19.130 1.584 0.0 0.0701 - 19.140 1.720 0.0 0.0701 - 19.150 1.845 0.0 0.0700 - 19.160 1.960 0.0 0.0700 - 19.170 2.067 0.0 0.0699 - 19.180 2.165 0.0 0.0699 - 19.190 2.256 0.0 0.0699 - 19.200 2.342 0.0 0.0700 - 19.210 2.422 0.0 0.0701 - 19.220 2.497 0.0 0.0701 - 19.230 2.567 0.0 0.0701 - 19.240 2.630 0.0 0.0701 - 19.250 2.686 0.0 0.0700 - 19.260 2.734 0.0 0.0699 - 19.270 2.770 0.0 0.0699 - 19.280 2.795 0.0 0.0699 - 19.290 2.805 0.0 0.0699 - 19.300 2.799 0.0 0.0700 - 19.310 2.777 0.0 0.0701 - 19.320 2.737 0.0 0.0701 - 19.330 2.678 0.0 0.0701 - 19.340 2.601 0.0 0.0701 - 19.350 2.507 0.0 0.0700 - 19.360 2.395 0.0 0.0699 - 19.370 2.267 0.0 0.0699 - 19.380 2.124 0.0 0.0699 - 19.390 1.966 0.0 0.0699 - 19.400 1.795 0.0 0.0700 - 19.410 1.611 0.0 0.0701 - 19.420 1.415 0.0 0.0701 - 19.430 1.207 0.0 0.0701 - 19.440 0.988 0.0 0.0701 - 19.450 0.757 0.0 0.0700 - 19.460 0.516 0.0 0.0699 - 19.470 0.264 0.0 0.0699 - 19.480 0.003 0.0 0.0699 - 19.490 -0.268 0.0 0.0700 - 19.500 -0.546 0.0 0.0700 - 19.510 -0.829 0.0 0.0701 - 19.520 -1.116 0.0 0.0701 - 19.530 -1.404 0.0 0.0701 - 19.540 -1.691 0.0 0.0700 - 19.550 -1.974 0.0 0.0700 - 19.560 -2.249 0.0 0.0699 - 19.570 -2.515 0.0 0.0699 - 19.580 -2.770 0.0 0.0699 - 19.590 -3.011 0.0 0.0700 - 19.600 -3.237 0.0 0.0700 - 19.610 -3.448 0.0 0.0701 - 19.620 -3.644 0.0 0.0701 - 19.630 -3.824 0.0 0.0701 - 19.640 -3.990 0.0 0.0701 - 19.650 -4.142 0.0 0.0700 - 19.660 -4.280 0.0 0.0699 - 19.670 -4.406 0.0 0.0699 - 19.680 -4.519 0.0 0.0699 - 19.690 -4.621 0.0 0.0700 - 19.700 -4.710 0.0 0.0701 - 19.710 -4.786 0.0 0.0701 - 19.720 -4.847 0.0 0.0701 - 19.730 -4.893 0.0 0.0701 - 19.740 -4.921 0.0 0.0700 - 19.750 -4.930 0.0 0.0700 - 19.760 -4.917 0.0 0.0699 - 19.770 -4.883 0.0 0.0699 - 19.780 -4.826 0.0 0.0700 - 19.790 -4.745 0.0 0.0700 - 19.800 -4.641 0.0 0.0701 - 19.810 -4.516 0.0 0.0702 - 19.820 -4.371 0.0 0.0702 - 19.830 -4.209 0.0 0.0701 - 19.840 -4.031 0.0 0.0701 - 19.850 -3.841 0.0 0.0700 - 19.860 -3.643 0.0 0.0699 - 19.870 -3.439 0.0 0.0700 - 19.880 -3.231 0.0 0.0700 - 19.890 -3.021 0.0 0.0701 - 19.900 -2.812 0.0 0.0701 - 19.910 -2.604 0.0 0.0702 - 19.920 -2.398 0.0 0.0702 - 19.930 -2.193 0.0 0.0701 - 19.940 -1.989 0.0 0.0701 - 19.950 -1.786 0.0 0.0700 - 19.960 -1.582 0.0 0.0700 - 19.970 -1.377 0.0 0.0700 - 19.980 -1.171 0.0 0.0700 - 19.990 -0.964 0.0 0.0701 - 20.000 -0.757 0.0 0.0702 diff --git a/doc/tutorial/CdSe-3nm.gr b/doc/tutorial/CdSe-3nm.gr deleted file mode 100644 index b8e99f35..00000000 --- a/doc/tutorial/CdSe-3nm.gr +++ /dev/null @@ -1,4634 +0,0 @@ -History written: Tue Apr 25 22:40:54 2006 -Produced by masadeh -####### Get_XPDF ####### - -##### General_Setting -title=X-ray PDF -workingdirectory=/u24/masadeh/research/projects/MUCAT0504/projects/cdse_nano/re-analyzed -sourcedir=/u24/local/pdfgetx2/ -logfile=.pdfgetx2.log -quiet=0 debug=0 autosave_isa=1 savefilenamebase=CdSe630_old_1-6_nor -iqfilesurfix=.iq sqfilesurfix=.sq fqfilesurfix=.fq grfilesurfix=.gr - -##### DataFileFormat -datatype=1 (0:SPEC, 1:CHI, 2:nxm column, 3:unknown) -num_skiplines=3 comment_id=# delimiter= -### SPEC Format scan_id=#S scan_delimiter= -columnname_id=#L columnname_delimiter= -data_id= data_delimiter= -### CHI Format -### nxm column Format -### End of file format - -##### Data&Background -samfile=CdSe630_old_1-6_nor.chi num_sams=1 -sambkgfile=CdSe60_1-5_nor.chi num_sambkgs=1 -confile= num_cons=1 -conbkgfile= num_conbkgs=1 -det# used xcol detcol deterrcol xmin xmax add_det mul_det add_bkg mul_bkg add_con mul_con add_conbkg mul_conbkg - 0 1 0 1 3 0.500000 25.0000 0.00000 1.00000 0.00000 0.915000 0.00000 1.00000 0.00000 1.00000 - -##### Experiment_Setup -title=PDF analysis -user=me -facility=In house -temperature=300.000 containermut=0.000500000 filtermut=0.0200000 -## X-Ray radiationtype=3 - (0: Ag K_alpha, 1:Cu K_alpha, 2:Mo K_alpha, 3:Customize) -lambda=0.142500 energy=87.0070 polartype=0 polardegree=1.00000 -## MonoChromator crystaltype=0 (0:Perfect, 1:Mosaic, 2:None) -position=0 (0:Primary beam, 1:Diffracted beam) -dspacetype=0 (0:Si{111}, 1:Ge{111}, 2:Customize) dspacing=3.13200 - -##### Sample_Setup information num_atoms=2 -#L symbol valence fractions z user_f1 user_f2 user_macoef - Cd 0.00 1.000000 48 0.000000 0.000000 0.001000 - Se 0.00 1.000000 34 0.000000 0.000000 0.001000 -geometry=2 mut=0.20000000 numberdensity=0.00600000 -thickness=2.00000 packingFraction=0.500000 theory_mut=0.156253 - -##### GetIQ_Setup -xformat=1 -smoothcorr_isa=0 selfnormalize_isa=0 -#L par_name sample sample_bkg container container_bkg -smooth_degree 2 2 2 2 -smooth_width 6 6 6 6 -selfnormalize 0 0 0 0 -filtercorr_isa=0 samfiltercorr_isa=0 sambkgfiltercorr_isa=0 -confiltercorr_isa=0 conbkgfiltercorr_isa=0 -scatveffcorr_isa=1 samconveffcorr_isa=1 sambkgveffcorr_isa=0 -conbkgveffcorr_isa=0 -nonegative_isa=1 negativevalue=-1.00000 - -##### Calibration_Data -## Detection efficiency energy dependence detedepxaxis=0 -detedepfunctype=0 detedep_elastic=1.00000 detedep_fluores=1.80000 -detedep_quadra=0.00000 detedep_spline=0.00000 detedep_file= -## Detector transmission energy dependence dettcoefxaxis=0 -dettcoeffunctype=0 dettcoef_elastic=0.950000 dettcoef_fluores=0.600000 -dettcoef_quadra=0.00000 dettcoef_spline=0.00000 dettcoef_file= - -##### IQ_Simulation -### Elastic used_isa=1 mymethod=1 -do_samabsorp=1 do_multscat=1 do_conabsorp=0 do_airabsorp=0 -do_polarization=1 do_oblincident=0 do_energydep=0 -do_breitdirac=0 breitdiracexpo=2.00000 -do_rulandwin=0 rulandwinwidth=0.00100000 -do_useredit=0 add_user=0.00000 mul_user=1.00000 -### Compton used_isa=1 mymethod=1 -do_samabsorp=1 do_multscat=1 do_conabsorp=0 do_airabsorp=0 -do_polarization=1 do_oblincident=0 do_energydep=0 -do_breitdirac=0 breitdiracexpo=2.00000 -do_rulandwin=0 rulandwinwidth=0.00100000 -do_useredit=0 add_user=0.00000 mul_user=1.00000 -### Fluores used_isa=1 mymethod=1 -do_samabsorp=1 do_multscat=1 do_conabsorp=0 do_airabsorp=0 -do_polarization=1 do_oblincident=0 do_energydep=0 -do_breitdirac=0 breitdiracexpo=2.00000 -do_rulandwin=0 rulandwinwidth=0.00100000 -do_useredit=0 add_user=0.00000 mul_user=1.00000 - -##### Correction_Setup corrmethod=0 -oblincident_isa=1 dettranscoef=0.980000 samfluore_isa=1 -samfluoretype=0 samfluorescale=440.02492 -multiscat_isa=1 xraypolar_isa=1 samabsorp_isa=1 -highqscale_isa=1 highqratio=0.600000 scaleconst=0.28111104 -scaleconst_theory=0.28111104 -comptonscat_isa=1 rulandwin_isa=0 rulandintewidth=0.01000000 -comptonmethod=0 breitdirac_isa=1 breitdiracexponent=3 -detefficiency_isa=1 detefficiencytype=2 (0-1: linear, 2-3: quadratic) -detefficiency_a=3.5487717 detefficiency_b=-1.4803541 -lauediffuse_isa=1 -weight_isa=1 weighttype=0 (0: ^2, 1: , 2: Data Smoothed) -weightsmoothrmin=3.00000 weightsmoothwidth=100 weightsmoothcycles=600 -editsq_isa=0 editsqtype=0 add_sq=0.00000 mul_sq=1.00000 -editsqsmoothrmin=3.00000 editsqsmoothwidth=100 editsqsmoothcycles=600 -smoothdata_isa=0 smoothfunctype=0 smoothqmin=8.00000 smoothboxwidth=12 -interpolateqmin_isa=0 qmininterpolationtype=0 -dampfq_isa=0 dampfqtype=0 dampfqwidth=23.0000 - -##### SqGr_Optimization Setup -ftmethod=0 -## S(q) qmin=0.300000 qmax=14.000000 qgrid=0.000000 -## G(r) rmin=0.010000 rmax=45.000000 rgrid=0.010000 -## SqOptimization sqoptfunction=1 -optqmin=8.00000 optqmax=20.0000 optqgrid=0.00000 -optrmin=0.00000 optrmax=2.20000 optrgrid=0.0200000 -maxiter=20 relstep=0.00000 weighttype=0 weightfunc=0 -fitbkgmult_isa=0 fitsampmut_isa=1 fitpolariz_isa=1 -fitoblique_isa=0 fitfluores_isa=1 -fitrulandw_isa=0 fitenergya_isa=1 fitenergyb_isa=1 -fitsimurulandw_isa=1 fitDetEdepfluores_isa=0 fitDetEdepquadra_isa=0 -fitDetEdepspline_isa=0 fitDetTCoefElastic_isa=0 fitDetTCoefFluores_isa=0 -fitDetTcoefquadra_isa=0 fitDetTcoefspline_isa=0 - -##### Save&Plot Settings -datatype=GrData iqcorrtype=Int iqsimutype=SimuIq -sqcorrtype=Oblin sqtofqtype=FqData -gropttype=OptFq miscdatatype=AtomASF -##### start data -#F CdSe630_old_1-6_nor.gr -#D Thu May 3 14:43:59 2007 -#C -#S 1 G(r) -#D -#L r(A) G(r) d_r d_Gr - 1.000000e-02 4.879346e-03 -7.539822e-04 1.642925e-04 - 2.000000e-02 8.919239e-03 -1.507964e-03 3.260775e-04 - 3.000000e-02 1.129579e-02 -2.261947e-03 4.828911e-04 - 4.000000e-02 1.121598e-02 -3.015929e-03 6.323564e-04 - 5.000000e-02 7.932482e-03 -3.769911e-03 7.722250e-04 - 6.000000e-02 7.577346e-04 -4.523893e-03 9.004165e-04 - 7.000000e-02 -1.092297e-02 -5.277876e-03 1.015056e-03 - 8.000000e-02 -2.763957e-02 -6.031858e-03 1.114509e-03 - 9.000000e-02 -4.982668e-02 -6.785840e-03 1.197410e-03 - 1.000000e-01 -7.781460e-02 -7.539822e-03 1.262691e-03 - 1.100000e-01 -1.118221e-01 -8.293804e-03 1.309606e-03 - 1.200000e-01 -1.519507e-01 -9.047787e-03 1.337748e-03 - 1.300000e-01 -1.981815e-01 -9.801769e-03 1.347071e-03 - 1.400000e-01 -2.503732e-01 -1.055575e-02 1.337902e-03 - 1.500000e-01 -3.082631e-01 -1.130973e-02 1.310958e-03 - 1.600000e-01 -3.714686e-01 -1.206372e-02 1.267370e-03 - 1.700000e-01 -4.394927e-01 -1.281770e-02 1.208713e-03 - 1.800000e-01 -5.117294e-01 -1.357168e-02 1.137055e-03 - 1.900000e-01 -5.874724e-01 -1.432566e-02 1.055046e-03 - 2.000000e-01 -6.659247e-01 -1.507964e-02 9.660577e-04 - 2.100000e-01 -7.462103e-01 -1.583363e-02 8.744132e-04 - 2.200000e-01 -8.273862e-01 -1.658761e-02 7.857037e-04 - 2.300000e-01 -9.084574e-01 -1.734159e-02 7.071009e-04 - 2.400000e-01 -9.883907e-01 -1.809557e-02 6.472346e-04 - 2.500000e-01 -1.066131e+00 -1.884956e-02 6.147119e-04 - 2.600000e-01 -1.140618e+00 -1.960354e-02 6.147462e-04 - 2.700000e-01 -1.210800e+00 -2.035752e-02 6.460366e-04 - 2.800000e-01 -1.275654e+00 -2.111150e-02 7.014362e-04 - 2.900000e-01 -1.334198e+00 -2.186548e-02 7.716678e-04 - 3.000000e-01 -1.385510e+00 -2.261947e-02 8.483272e-04 - 3.100000e-01 -1.428741e+00 -2.337345e-02 9.248777e-04 - 3.200000e-01 -1.463127e+00 -2.412743e-02 9.965262e-04 - 3.300000e-01 -1.488005e+00 -2.488141e-02 1.059833e-03 - 3.400000e-01 -1.502823e+00 -2.563540e-02 1.112374e-03 - 3.500000e-01 -1.507148e+00 -2.638938e-02 1.152517e-03 - 3.600000e-01 -1.500675e+00 -2.714336e-02 1.179273e-03 - 3.700000e-01 -1.483234e+00 -2.789734e-02 1.192216e-03 - 3.800000e-01 -1.454793e+00 -2.865132e-02 1.191436e-03 - 3.900000e-01 -1.415460e+00 -2.940531e-02 1.177511e-03 - 4.000000e-01 -1.365480e+00 -3.015929e-02 1.151503e-03 - 4.100000e-01 -1.305241e+00 -3.091327e-02 1.114964e-03 - 4.200000e-01 -1.235260e+00 -3.166725e-02 1.069960e-03 - 4.300000e-01 -1.156183e+00 -3.242124e-02 1.019087e-03 - 4.400000e-01 -1.068777e+00 -3.317522e-02 9.655053e-04 - 4.500000e-01 -9.739162e-01 -3.392920e-02 9.129122e-04 - 4.600000e-01 -8.725736e-01 -3.468318e-02 8.654366e-04 - 4.700000e-01 -7.658077e-01 -3.543716e-02 8.273319e-04 - 4.800000e-01 -6.547479e-01 -3.619115e-02 8.024042e-04 - 4.900000e-01 -5.405794e-01 -3.694513e-02 7.932284e-04 - 5.000000e-01 -4.245271e-01 -3.769911e-02 8.004521e-04 - 5.100000e-01 -3.078394e-01 -3.845309e-02 8.225972e-04 - 5.200000e-01 -1.917707e-01 -3.920708e-02 8.565068e-04 - 5.300000e-01 -7.756473e-02 -3.996106e-02 8.981580e-04 - 5.400000e-01 3.356232e-02 -4.071504e-02 9.434226e-04 - 5.500000e-01 1.404383e-01 -4.146902e-02 9.885544e-04 - 5.600000e-01 2.419506e-01 -4.222300e-02 1.030409e-03 - 5.700000e-01 3.370616e-01 -4.297699e-02 1.066501e-03 - 5.800000e-01 4.248213e-01 -4.373097e-02 1.094978e-03 - 5.900000e-01 5.043809e-01 -4.448495e-02 1.114578e-03 - 6.000000e-01 5.750028e-01 -4.523893e-02 1.124583e-03 - 6.100000e-01 6.360703e-01 -4.599292e-02 1.124785e-03 - 6.200000e-01 6.870945e-01 -4.674690e-02 1.115459e-03 - 6.300000e-01 7.277207e-01 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9.912054e-04 - 4.481000e+01 3.356253e-03 -3.378594e+00 9.911021e-04 - 4.482000e+01 3.295487e-03 -3.379348e+00 9.908428e-04 - 4.483000e+01 3.150305e-03 -3.380102e+00 9.904478e-04 - 4.484000e+01 2.920828e-03 -3.380856e+00 9.899477e-04 - 4.485000e+01 2.608421e-03 -3.381610e+00 9.893815e-04 - 4.486000e+01 2.215659e-03 -3.382364e+00 9.887932e-04 - 4.487000e+01 1.746280e-03 -3.383118e+00 9.882287e-04 - 4.488000e+01 1.205125e-03 -3.383872e+00 9.877321e-04 - 4.489000e+01 5.980544e-04 -3.384626e+00 9.873422e-04 - 4.490000e+01 -6.814504e-05 -3.385380e+00 9.870895e-04 - 4.491000e+01 -7.858640e-04 -3.386134e+00 9.869939e-04 - 4.492000e+01 -1.546788e-03 -3.386888e+00 9.870626e-04 - 4.493000e+01 -2.342021e-03 -3.387642e+00 9.872903e-04 - 4.494000e+01 -3.162218e-03 -3.388396e+00 9.876590e-04 - 4.495000e+01 -3.997716e-03 -3.389150e+00 9.881399e-04 - 4.496000e+01 -4.838676e-03 -3.389904e+00 9.886953e-04 - 4.497000e+01 -5.675215e-03 -3.390658e+00 9.892817e-04 - 4.498000e+01 -6.497545e-03 -3.391412e+00 9.898534e-04 - 4.499000e+01 -7.296100e-03 -3.392166e+00 9.903660e-04 diff --git a/doc/tutorial/CdSe-bulk.gr b/doc/tutorial/CdSe-bulk.gr deleted file mode 100644 index da26cf1d..00000000 --- a/doc/tutorial/CdSe-bulk.gr +++ /dev/null @@ -1,4635 +0,0 @@ -History written: Mon May 10 09:51:01 2004 -Produced by masadeh -####### Get_XPDF ####### - -##### General_Setting -title=X-ray PDF -workingdirectory=/u24/masadeh/research/projects/MUCAT0504/projects/cdse_nano/pdfgetx -sourcedir=/u24/local/pdfgetx2/ -logfile=.pdfgetx2.log -quiet=0 debug=0 autosave_isa=1 savefilenamebase=CdSebulk_1-7_nor -iqfilesurfix=.iq sqfilesurfix=.sq fqfilesurfix=.fq grfilesurfix=.gr - -##### DataFileFormat -datatype=1 (0:SPEC, 1:CHI, 2:nxm column, 3:unknown) -num_skiplines=3 comment_id=# delimiter= -### SPEC Format scan_id=#S scan_delimiter= -columnname_id=#L columnname_delimiter= -data_id= data_delimiter= -### CHI Format -### nxm column Format -### End of file format - -##### Data&Background -samfile=CdSebulk_1-7_nor.chi num_sams=1 -sambkgfile=EK_20050415+16_avg_500sec_1-4_nor.chi num_sambkgs=1 -confile= num_cons=1 -conbkgfile= num_conbkgs=1 -det# used xcol detcol deterrcol xmin xmax add_det mul_det add_bkg mul_bkg add_con mul_con add_conbkg mul_conbkg - 0 1 0 1 3 0.700000 38.2000 0.00000 1.40000 0.00000 1.00000 0.00000 1.00000 0.00000 1.00000 - -##### Experiment_Setup -title=PDF analysis -user=me -facility=In house -temperature=300.000 containermut=0.000500000 filtermut=0.0200000 -## X-Ray radiationtype=3 - (0: Ag K_alpha, 1:Cu K_alpha, 2:Mo K_alpha, 3:Customize) -lambda=0.142479 energy=87.0198 polartype=2 polardegree=0.960000 -## MonoChromator crystaltype=0 (0:Perfect, 1:Mosaic, 2:None) -position=0 (0:Primary beam, 1:Diffracted beam) -dspacetype=0 (0:Si{111}, 1:Ge{111}, 2:Customize) dspacing=3.13200 - -##### Sample_Setup information num_atoms=2 -#L symbol valence fractions z user_f1 user_f2 user_macoef - Cd 0.00 1.000000 48 0.000000 0.000000 0.001000 - Se 0.00 1.000000 34 0.000000 0.000000 0.001000 -geometry=2 mut=0.20000000 numberdensity=0.0280000 -thickness=1.00000 packingFraction=0.500000 theory_mut=0.364431 - -##### GetIQ_Setup -xformat=1 -smoothcorr_isa=0 selfnormalize_isa=0 -#L par_name sample sample_bkg container container_bkg -smooth_degree 2 2 2 2 -smooth_width 6 6 6 6 -selfnormalize 0 0 0 0 -filtercorr_isa=0 samfiltercorr_isa=0 sambkgfiltercorr_isa=0 -confiltercorr_isa=0 conbkgfiltercorr_isa=0 -scatveffcorr_isa=1 samconveffcorr_isa=0 sambkgveffcorr_isa=1 -conbkgveffcorr_isa=0 -nonegative_isa=1 negativevalue=-1.00000 - -##### Calibration_Data -## Detection efficiency energy dependence detedepxaxis=0 -detedepfunctype=0 detedep_elastic=1.00000 detedep_fluores=1.80000 -detedep_quadra=0.00000 detedep_spline=0.00000 detedep_file= -## Detector transmission energy dependence dettcoefxaxis=0 -dettcoeffunctype=0 dettcoef_elastic=0.950000 dettcoef_fluores=0.600000 -dettcoef_quadra=0.00000 dettcoef_spline=0.00000 dettcoef_file= - -##### IQ_Simulation -### Elastic used_isa=1 mymethod=1 -do_samabsorp=1 do_multscat=1 do_conabsorp=0 do_airabsorp=0 -do_polarization=1 do_oblincident=0 do_energydep=0 -do_breitdirac=0 breitdiracexpo=2.00000 -do_rulandwin=0 rulandwinwidth=0.00100000 -do_useredit=0 add_user=0.00000 mul_user=1.00000 -### Compton used_isa=1 mymethod=1 -do_samabsorp=1 do_multscat=1 do_conabsorp=0 do_airabsorp=0 -do_polarization=1 do_oblincident=0 do_energydep=0 -do_breitdirac=0 breitdiracexpo=2.00000 -do_rulandwin=0 rulandwinwidth=0.00100000 -do_useredit=0 add_user=0.00000 mul_user=1.00000 -### Fluores used_isa=1 mymethod=1 -do_samabsorp=1 do_multscat=1 do_conabsorp=0 do_airabsorp=0 -do_polarization=1 do_oblincident=0 do_energydep=0 -do_breitdirac=0 breitdiracexpo=2.00000 -do_rulandwin=0 rulandwinwidth=0.00100000 -do_useredit=0 add_user=0.00000 mul_user=1.00000 - -##### Correction_Setup corrmethod=0 -oblincident_isa=1 dettranscoef=0.980000 samfluore_isa=1 -samfluoretype=0 samfluorescale=3197.7751 -multiscat_isa=1 xraypolar_isa=1 samabsorp_isa=1 -highqscale_isa=1 highqratio=0.600000 scaleconst=0.011862329 -scaleconst_theory=0.011862329 -comptonscat_isa=1 rulandwin_isa=0 rulandintewidth=0.01000000 -comptonmethod=0 breitdirac_isa=1 breitdiracexponent=3 -detefficiency_isa=1 detefficiencytype=2 (0-1: linear, 2-3: quadratic) -detefficiency_a=0.11204234 detefficiency_b=-0.021263880 -lauediffuse_isa=1 -weight_isa=1 weighttype=0 (0: ^2, 1: , 2: Data Smoothed) -weightsmoothrmin=3.00000 weightsmoothwidth=100 weightsmoothcycles=600 -editsq_isa=0 editsqtype=0 add_sq=0.00000 mul_sq=1.00000 -editsqsmoothrmin=3.00000 editsqsmoothwidth=100 editsqsmoothcycles=600 -smoothdata_isa=0 smoothfunctype=0 smoothqmin=12.0000 smoothboxwidth=9 -interpolateqmin_isa=0 qmininterpolationtype=0 -dampfq_isa=0 dampfqtype=0 dampfqwidth=23.0000 - -##### SqGr_Optimization Setup -ftmethod=0 -## S(q) qmin=0.600000 qmax=14.000000 qgrid=0.000000 -## G(r) rmin=0.000000 rmax=45.000000 rgrid=0.010000 -## SqOptimization sqoptfunction=1 -optqmin=20.0000 optqmax=40.0000 optqgrid=0.00000 -optrmin=0.00000 optrmax=2.20000 optrgrid=0.0200000 -maxiter=20 relstep=0.00000 weighttype=0 weightfunc=0 -fitbkgmult_isa=0 fitsampmut_isa=0 fitpolariz_isa=0 -fitoblique_isa=0 fitfluores_isa=1 -fitrulandw_isa=0 fitenergya_isa=1 fitenergyb_isa=1 -fitsimurulandw_isa=1 fitDetEdepfluores_isa=0 fitDetEdepquadra_isa=0 -fitDetEdepspline_isa=0 fitDetTCoefElastic_isa=0 fitDetTCoefFluores_isa=0 -fitDetTcoefquadra_isa=0 fitDetTcoefspline_isa=0 - -##### Save&Plot Settings -datatype=GrData iqcorrtype=Int iqsimutype=SimuIq -sqcorrtype=Oblin sqtofqtype=FqData -gropttype=OptFq miscdatatype=AtomASF -##### start data -#F CdSebulk_1-7_nor.gr -#D Fri Apr 28 17:42:50 2006 -#C -#S 1 G(r) -#D -#L r(A) G(r) d_r d_Gr - 1.000000e-02 -2.245998e-01 -3.518584e-03 1.570326e-05 - 2.000000e-02 -4.470770e-01 -7.037168e-03 3.118709e-05 - 3.000000e-02 -6.653345e-01 -1.055575e-02 4.623592e-05 - 4.000000e-02 -8.773267e-01 -1.407434e-02 6.064186e-05 - 5.000000e-02 -1.081083e+00 -1.759292e-02 7.420841e-05 - 6.000000e-02 -1.274734e+00 -2.111150e-02 8.675400e-05 - 7.000000e-02 -1.456529e+00 -2.463009e-02 9.811530e-05 - 8.000000e-02 -1.624862e+00 -2.814867e-02 1.081503e-04 - 9.000000e-02 -1.778286e+00 -3.166725e-02 1.167413e-04 - 1.000000e-01 -1.915531e+00 -3.518584e-02 1.237971e-04 - 1.100000e-01 -2.035518e+00 -3.870442e-02 1.292556e-04 - 1.200000e-01 -2.137370e+00 -4.222301e-02 1.330855e-04 - 1.300000e-01 -2.220419e+00 -4.574159e-02 1.352882e-04 - 1.400000e-01 -2.284216e+00 -4.926017e-02 1.358995e-04 - 1.500000e-01 -2.328526e+00 -5.277876e-02 1.349910e-04 - 1.600000e-01 -2.353336e+00 -5.629734e-02 1.326721e-04 - 1.700000e-01 -2.358846e+00 -5.981592e-02 1.290917e-04 - 1.800000e-01 -2.345466e+00 -6.333451e-02 1.244411e-04 - 1.900000e-01 -2.313806e+00 -6.685309e-02 1.189570e-04 - 2.000000e-01 -2.264666e+00 -7.037168e-02 1.129248e-04 - 2.100000e-01 -2.199021e+00 -7.389026e-02 1.066817e-04 - 2.200000e-01 -2.118005e+00 -7.740884e-02 1.006146e-04 - 2.300000e-01 -2.022897e+00 -8.092743e-02 9.514965e-05 - 2.400000e-01 -1.915096e+00 -8.444601e-02 9.072176e-05 - 2.500000e-01 -1.796108e+00 -8.796460e-02 8.771852e-05 - 2.600000e-01 -1.667517e+00 -9.148318e-02 8.640306e-05 - 2.700000e-01 -1.530970e+00 -9.500176e-02 8.684459e-05 - 2.800000e-01 -1.388147e+00 -9.852035e-02 8.889656e-05 - 2.900000e-01 -1.240748e+00 -1.020389e-01 9.223891e-05 - 3.000000e-01 -1.090463e+00 -1.055575e-01 9.645908e-05 - 3.100000e-01 -9.389551e-01 -1.090761e-01 1.011303e-04 - 3.200000e-01 -7.878386e-01 -1.125947e-01 1.058635e-04 - 3.300000e-01 -6.386607e-01 -1.161133e-01 1.103311e-04 - 3.400000e-01 -4.928835e-01 -1.196318e-01 1.142737e-04 - 3.500000e-01 -3.518680e-01 -1.231504e-01 1.174977e-04 - 3.600000e-01 -2.168606e-01 -1.266690e-01 1.198701e-04 - 3.700000e-01 -8.898061e-02 -1.301876e-01 1.213129e-04 - 3.800000e-01 3.078914e-02 -1.337062e-01 1.217994e-04 - 3.900000e-01 1.416098e-01 -1.372248e-01 1.213499e-04 - 4.000000e-01 2.427920e-01 -1.407434e-01 1.200296e-04 - 4.100000e-01 3.337980e-01 -1.442619e-01 1.179458e-04 - 4.200000e-01 4.142431e-01 -1.477805e-01 1.152459e-04 - 4.300000e-01 4.838931e-01 -1.512991e-01 1.121142e-04 - 4.400000e-01 5.426613e-01 -1.548177e-01 1.087671e-04 - 4.500000e-01 5.906019e-01 -1.583363e-01 1.054447e-04 - 4.600000e-01 6.279026e-01 -1.618549e-01 1.023976e-04 - 4.700000e-01 6.548755e-01 -1.653734e-01 9.986702e-05 - 4.800000e-01 6.719457e-01 -1.688920e-01 9.805985e-05 - 4.900000e-01 6.796397e-01 -1.724106e-01 9.712052e-05 - 5.000000e-01 6.785721e-01 -1.759292e-01 9.710877e-05 - 5.100000e-01 6.694317e-01 -1.794478e-01 9.799011e-05 - 5.200000e-01 6.529673e-01 -1.829664e-01 9.964360e-05 - 5.300000e-01 6.299730e-01 -1.864849e-01 1.018838e-04 - 5.400000e-01 6.012735e-01 -1.900035e-01 1.044897e-04 - 5.500000e-01 5.677101e-01 -1.935221e-01 1.072321e-04 - 5.600000e-01 5.301263e-01 -1.970407e-01 1.098950e-04 - 5.700000e-01 4.893548e-01 -2.005593e-01 1.122895e-04 - 5.800000e-01 4.462051e-01 -2.040779e-01 1.142623e-04 - 5.900000e-01 4.014525e-01 -2.075964e-01 1.156991e-04 - 6.000000e-01 3.558273e-01 -2.111150e-01 1.165258e-04 - 6.100000e-01 3.100066e-01 -2.146336e-01 1.167084e-04 - 6.200000e-01 2.646068e-01 -2.181522e-01 1.162519e-04 - 6.300000e-01 2.201772e-01 -2.216708e-01 1.151986e-04 - 6.400000e-01 1.771965e-01 -2.251894e-01 1.136260e-04 - 6.500000e-01 1.360691e-01 -2.287079e-01 1.116441e-04 - 6.600000e-01 9.712398e-02 -2.322265e-01 1.093911e-04 - 6.700000e-01 6.061509e-02 -2.357451e-01 1.070269e-04 - 6.800000e-01 2.672246e-02 -2.392637e-01 1.047254e-04 - 6.900000e-01 -4.444891e-03 -2.427823e-01 1.026616e-04 - 7.000000e-01 -3.284503e-02 -2.463009e-01 1.009970e-04 - 7.100000e-01 -5.849810e-02 -2.498194e-01 9.986295e-05 - 7.200000e-01 -8.148048e-02 -2.533380e-01 9.934441e-05 - 7.300000e-01 -1.019181e-01 -2.568566e-01 9.946903e-05 - 7.400000e-01 -1.199794e-01 -2.603752e-01 1.002037e-04 - 7.500000e-01 -1.358674e-01 -2.638938e-01 1.014605e-04 - 7.600000e-01 -1.498125e-01 -2.674124e-01 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-1.286095e-02 -1.580900e+01 1.064392e-04 - 4.494000e+01 -1.687137e-02 -1.581252e+01 1.064665e-04 - 4.495000e+01 -2.133988e-02 -1.581603e+01 1.064993e-04 - 4.496000e+01 -2.618406e-02 -1.581955e+01 1.065348e-04 - 4.497000e+01 -3.131828e-02 -1.582307e+01 1.065703e-04 - 4.498000e+01 -3.665495e-02 -1.582659e+01 1.066029e-04 - 4.499000e+01 -4.210572e-02 -1.583011e+01 1.066300e-04 - 4.500000e+01 -4.758265e-02 -1.583363e+01 1.066494e-04 diff --git a/doc/tutorial/CdSe-wurtzite.stru b/doc/tutorial/CdSe-wurtzite.stru deleted file mode 100644 index 074b53a7..00000000 --- a/doc/tutorial/CdSe-wurtzite.stru +++ /dev/null @@ -1,33 +0,0 @@ -title Cell structure file of CdSe #186 -format pdffit -scale 1.000000 -sharp 0.000000, 0.000000, 1.000000, 0.000000 -spcgr P63mc -cell 4.300000, 4.300000, 7.010000, 90.000000, 90.000000, 120.000000 -dcell 0.000493, 0.000493, 0.001368, 0.000000, 0.000000, 0.000000 -ncell 1, 1, 1, 4 -atoms -CD 0.33340001 0.66670001 0.00000000 1.0000 - 0.00000000 0.00000000 0.00000000 0.0000 - 0.01400000 0.01400000 0.01400000 - 0.00011127 0.00011127 0.00019575 - 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 0.00000000 -CD 0.66659999 0.33329999 0.50000000 1.0000 - 0.00000000 0.00000000 0.00000000 0.0000 - 0.01400000 0.01400000 0.01400000 - 0.00011127 0.00011127 0.00019575 - 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 0.00000000 -SE 0.33340001 0.66670001 0.37500000 1.0000 - 0.00000000 0.00000000 0.00000000 0.0000 - 0.01500000 0.01500000 0.01500000 - 0.00022268 0.00022268 0.00071372 - 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 0.00000000 -SE 0.66659999 0.33329999 0.87500000 1.0000 - 0.00000000 0.00000000 0.00000000 0.0000 - 0.01500000 0.01500000 0.01500000 - 0.00022268 0.00022268 0.00071372 - 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 0.00000000 diff --git a/doc/tutorial/Ni-neutron.gr b/doc/tutorial/Ni-neutron.gr deleted file mode 100644 index c23a3354..00000000 --- a/doc/tutorial/Ni-neutron.gr +++ /dev/null @@ -1,2054 +0,0 @@ -History written: Mon Apr 30 17:19:28 2007 -produced by bozin -##### Run Information runCorrection=T -prep=gsas machine=gppd -run=32423 background= -smooth=2 smoothParam=32 32 0 backKillThresh=-1.0 -in beam: radius=0.454 height=4.392 -temp=300 runTitle=Ni in CCR with Heat Shields 0of1 - -##### Vanadium runCorrection=T -run=32385 background=32387 -smooth=2 smoothParam=32 32 0 vanKillThresh=-1.0 vBackKillThresh=-1.0 -in beam: radius=0.55625 height=5.1 - -##### Container runCorrection=T -run=32407 background= -smooth=2 smoothParam=32 32 0 cBackKillThresh=-1.0 -wallThick=0.023 atomDensity=0.072110 -atomic information: scattCS=5.100 absorpCS=5.080 - -##### Sample Material numElements=1 NormLaue=0.00000 -Element relAtomNum atomMass atomCoherCS atomIncoherCS atomAbsorpCS - Ni 1.0000 58.693 13.3000 5.2000 4.49000 -density=2.934 effDensity=3.2444 - -##### Banks=6 deltaQ=0.02 matchRef=0 matchScal=T matchOffset=T -bank angle blendQmin blendQmax (0.0 means no info) - 1 145.0 2.59 37.00 - 2 125.0 2.42 34.41 - 3 107.0 2.24 31.19 - 4 90.0 1.98 27.43 - 5 53.0 1.37 17.31 - 6 30.0 0.95 10.04 - -##### Program Specific Information -## Ft calcError=1 (1 for true, 0 for false) -numRpoints=2000 maxR=20.0 numDensity=0.0 intMaxR=1.5 -## Damp Qmin=0.95 Qmax=27.00 startDampQ=27.00 QAveMin=0.6 -dampFuncType=0 modEqn=1.0000*S(Q) +0.0000 +0.0000*Q dampExtraToZero=0 -## Blend numBanks=6 banks=1,2,3,4,5,6 -soqCorrFile= -## Soqd minProcOut=0 -samPlazcek=0 vanPlazcek=0 smoothData=0 modifyData=1 -## Corps minProcOut=0 numBanksMiss=0 - -##### prepgsas prepOutput=1 numBanksMiss=0 fileExt=gsa -instParamFile=GPPD2006_2.prm -numBanksAdd=0 -numBanksMult=0 -##### start data -#O0 rg_int sig_rg_int low_int sig_low_int rmax rhofit -#S 1 - PDF from PDFgetN -#P0 3.63025 7.56024 0.15089 0.23482 1.50 0.0744 -#L r G(r) dr dG(r) - 0.010 1.240 0.0 0.6764 - 0.020 2.445 0.0 1.3138 - 0.030 3.581 0.0 1.8755 - 0.040 4.614 0.0 2.3300 - 0.050 5.519 0.0 2.6525 - 0.060 6.270 0.0 2.8270 - 0.070 6.851 0.0 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2.0639 - 10.890 13.429 0.0 2.0675 - 10.900 13.072 0.0 2.0719 - 10.910 12.514 0.0 2.0757 - 10.920 11.770 0.0 2.0779 - 10.930 10.865 0.0 2.0777 - 10.940 9.826 0.0 2.0753 - 10.950 8.682 0.0 2.0716 - 10.960 7.467 0.0 2.0678 - 10.970 6.214 0.0 2.0649 - 10.980 4.955 0.0 2.0641 - 10.990 3.721 0.0 2.0655 - 11.000 2.541 0.0 2.0688 - 11.010 1.438 0.0 2.0728 - 11.020 0.433 0.0 2.0763 - 11.030 -0.460 0.0 2.0781 - 11.040 -1.231 0.0 2.0775 - 11.050 -1.877 0.0 2.0745 - 11.060 -2.397 0.0 2.0699 - 11.070 -2.798 0.0 2.0650 - 11.080 -3.090 0.0 2.0612 - 11.090 -3.286 0.0 2.0598 - 11.100 -3.401 0.0 2.0613 - 11.110 -3.452 0.0 2.0655 - 11.120 -3.457 0.0 2.0714 - 11.130 -3.432 0.0 2.0773 - 11.140 -3.394 0.0 2.0818 - 11.150 -3.356 0.0 2.0834 - 11.160 -3.327 0.0 2.0816 - 11.170 -3.316 0.0 2.0769 - 11.180 -3.325 0.0 2.0703 - 11.190 -3.355 0.0 2.0636 - 11.200 -3.403 0.0 2.0585 - 11.210 -3.460 0.0 2.0565 - 11.220 -3.518 0.0 2.0581 - 11.230 -3.565 0.0 2.0629 - 11.240 -3.589 0.0 2.0696 - 11.250 -3.576 0.0 2.0764 - 11.260 -3.514 0.0 2.0815 - 11.270 -3.393 0.0 2.0835 - 11.280 -3.202 0.0 2.0819 - 11.290 -2.937 0.0 2.0772 - 11.300 -2.596 0.0 2.0706 - 11.310 -2.178 0.0 2.0640 - 11.320 -1.691 0.0 2.0592 - 11.330 -1.144 0.0 2.0574 - 11.340 -0.549 0.0 2.0593 - 11.350 0.075 0.0 2.0643 - 11.360 0.711 0.0 2.0711 - 11.370 1.337 0.0 2.0778 - 11.380 1.932 0.0 2.0827 - 11.390 2.473 0.0 2.0844 - 11.400 2.941 0.0 2.0826 - 11.410 3.315 0.0 2.0776 - 11.420 3.582 0.0 2.0709 - 11.430 3.730 0.0 2.0640 - 11.440 3.751 0.0 2.0589 - 11.450 3.643 0.0 2.0568 - 11.460 3.408 0.0 2.0581 - 11.470 3.055 0.0 2.0624 - 11.480 2.595 0.0 2.0685 - 11.490 2.044 0.0 2.0747 - 11.500 1.422 0.0 2.0795 - 11.510 0.750 0.0 2.0817 - 11.520 0.051 0.0 2.0810 - 11.530 -0.651 0.0 2.0777 - 11.540 -1.335 0.0 2.0729 - 11.550 -1.979 0.0 2.0679 - 11.560 -2.566 0.0 2.0641 - 11.570 -3.083 0.0 2.0623 - 11.580 -3.519 0.0 2.0629 - 11.590 -3.868 0.0 2.0653 - 11.600 -4.131 0.0 2.0688 - 11.610 -4.310 0.0 2.0721 - 11.620 -4.414 0.0 2.0744 - 11.630 -4.452 0.0 2.0750 - 11.640 -4.437 0.0 2.0740 - 11.650 -4.386 0.0 2.0719 - 11.660 -4.311 0.0 2.0696 - 11.670 -4.229 0.0 2.0680 - 11.680 -4.151 0.0 2.0676 - 11.690 -4.089 0.0 2.0687 - 11.700 -4.049 0.0 2.0709 - 11.710 -4.036 0.0 2.0734 - 11.720 -4.048 0.0 2.0753 - 11.730 -4.082 0.0 2.0759 - 11.740 -4.130 0.0 2.0748 - 11.750 -4.182 0.0 2.0721 - 11.760 -4.224 0.0 2.0686 - 11.770 -4.241 0.0 2.0652 - 11.780 -4.219 0.0 2.0630 - 11.790 -4.145 0.0 2.0627 - 11.800 -4.004 0.0 2.0646 - 11.810 -3.789 0.0 2.0682 - 11.820 -3.492 0.0 2.0725 - 11.830 -3.114 0.0 2.0764 - 11.840 -2.656 0.0 2.0786 - 11.850 -2.128 0.0 2.0786 - 11.860 -1.542 0.0 2.0761 - 11.870 -0.914 0.0 2.0719 - 11.880 -0.266 0.0 2.0672 - 11.890 0.380 0.0 2.0632 - 11.900 0.998 0.0 2.0612 - 11.910 1.565 0.0 2.0619 - 11.920 2.056 0.0 2.0651 - 11.930 2.449 0.0 2.0701 - 11.940 2.727 0.0 2.0754 - 11.950 2.875 0.0 2.0795 - 11.960 2.885 0.0 2.0812 - 11.970 2.753 0.0 2.0798 - 11.980 2.482 0.0 2.0757 - 11.990 2.079 0.0 2.0698 - 12.000 1.557 0.0 2.0637 - 12.010 0.932 0.0 2.0591 - 12.020 0.225 0.0 2.0575 - 12.030 -0.541 0.0 2.0593 - 12.040 -1.344 0.0 2.0642 - 12.050 -2.159 0.0 2.0710 - 12.060 -2.966 0.0 2.0779 - 12.070 -3.745 0.0 2.0831 - 12.080 -4.480 0.0 2.0852 - 12.090 -5.158 0.0 2.0836 - 12.100 -5.772 0.0 2.0787 - 12.110 -6.318 0.0 2.0718 - 12.120 -6.796 0.0 2.0647 - 12.130 -7.210 0.0 2.0594 - 12.140 -7.564 0.0 2.0573 - 12.150 -7.868 0.0 2.0589 - 12.160 -8.130 0.0 2.0639 - 12.170 -8.357 0.0 2.0708 - 12.180 -8.555 0.0 2.0777 - 12.190 -8.729 0.0 2.0824 - 12.200 -8.879 0.0 2.0838 - 12.210 -9.002 0.0 2.0812 - 12.220 -9.092 0.0 2.0752 - 12.230 -9.137 0.0 2.0674 - 12.240 -9.125 0.0 2.0597 - 12.250 -9.038 0.0 2.0543 - 12.260 -8.859 0.0 2.0527 - 12.270 -8.571 0.0 2.0555 - 12.280 -8.156 0.0 2.0619 - 12.290 -7.600 0.0 2.0705 - 12.300 -6.891 0.0 2.0790 - 12.310 -6.025 0.0 2.0854 - 12.320 -5.001 0.0 2.0881 - 12.330 -3.825 0.0 2.0865 - 12.340 -2.511 0.0 2.0812 - 12.350 -1.080 0.0 2.0735 - 12.360 0.441 0.0 2.0655 - 12.370 2.021 0.0 2.0593 - 12.380 3.622 0.0 2.0564 - 12.390 5.203 0.0 2.0574 - 12.400 6.723 0.0 2.0618 - 12.410 8.142 0.0 2.0682 - 12.420 9.418 0.0 2.0749 - 12.430 10.518 0.0 2.0799 - 12.440 11.411 0.0 2.0819 - 12.450 12.074 0.0 2.0805 - 12.460 12.491 0.0 2.0763 - 12.470 12.655 0.0 2.0705 - 12.480 12.569 0.0 2.0650 - 12.490 12.241 0.0 2.0613 - 12.500 11.691 0.0 2.0606 - 12.510 10.943 0.0 2.0630 - 12.520 10.027 0.0 2.0679 - 12.530 8.977 0.0 2.0738 - 12.540 7.832 0.0 2.0790 - 12.550 6.626 0.0 2.0819 - 12.560 5.399 0.0 2.0816 - 12.570 4.182 0.0 2.0780 - 12.580 3.007 0.0 2.0721 - 12.590 1.898 0.0 2.0653 - 12.600 0.875 0.0 2.0595 - 12.610 -0.049 0.0 2.0561 - 12.620 -0.866 0.0 2.0561 - 12.630 -1.573 0.0 2.0596 - 12.640 -2.173 0.0 2.0655 - 12.650 -2.671 0.0 2.0724 - 12.660 -3.077 0.0 2.0785 - 12.670 -3.401 0.0 2.0823 - 12.680 -3.651 0.0 2.0831 - 12.690 -3.838 0.0 2.0809 - 12.700 -3.968 0.0 2.0764 - 12.710 -4.046 0.0 2.0710 - 12.720 -4.071 0.0 2.0662 - 12.730 -4.042 0.0 2.0633 - 12.740 -3.953 0.0 2.0629 - 12.750 -3.794 0.0 2.0650 - 12.760 -3.555 0.0 2.0686 - 12.770 -3.224 0.0 2.0726 - 12.780 -2.790 0.0 2.0756 - 12.790 -2.242 0.0 2.0768 - 12.800 -1.572 0.0 2.0756 - 12.810 -0.776 0.0 2.0726 - 12.820 0.146 0.0 2.0686 - 12.830 1.186 0.0 2.0650 - 12.840 2.335 0.0 2.0629 - 12.850 3.575 0.0 2.0631 - 12.860 4.883 0.0 2.0656 - 12.870 6.230 0.0 2.0698 - 12.880 7.587 0.0 2.0745 - 12.890 8.918 0.0 2.0783 - 12.900 10.187 0.0 2.0800 - 12.910 11.362 0.0 2.0791 - 12.920 12.407 0.0 2.0757 - 12.930 13.294 0.0 2.0705 - 12.940 13.999 0.0 2.0650 - 12.950 14.502 0.0 2.0606 - 12.960 14.793 0.0 2.0586 - 12.970 14.868 0.0 2.0596 - 12.980 14.732 0.0 2.0635 - 12.990 14.395 0.0 2.0692 - 13.000 13.876 0.0 2.0753 - 13.010 13.200 0.0 2.0803 - 13.020 12.397 0.0 2.0828 - 13.030 11.497 0.0 2.0824 - 13.040 10.537 0.0 2.0790 - 13.050 9.550 0.0 2.0737 - 13.060 8.568 0.0 2.0678 - 13.070 7.622 0.0 2.0628 - 13.080 6.737 0.0 2.0601 - 13.090 5.931 0.0 2.0601 - 13.100 5.221 0.0 2.0628 - 13.110 4.611 0.0 2.0673 - 13.120 4.104 0.0 2.0723 - 13.130 3.695 0.0 2.0763 - 13.140 3.371 0.0 2.0784 - 13.150 3.119 0.0 2.0780 - 13.160 2.921 0.0 2.0754 - 13.170 2.754 0.0 2.0714 - 13.180 2.599 0.0 2.0672 - 13.190 2.435 0.0 2.0641 - 13.200 2.243 0.0 2.0631 - 13.210 2.007 0.0 2.0644 - 13.220 1.715 0.0 2.0676 - 13.230 1.360 0.0 2.0719 - 13.240 0.939 0.0 2.0759 - 13.250 0.453 0.0 2.0786 - 13.260 -0.090 0.0 2.0792 - 13.270 -0.682 0.0 2.0773 - 13.280 -1.308 0.0 2.0736 - 13.290 -1.953 0.0 2.0689 - 13.300 -2.600 0.0 2.0646 - 13.310 -3.232 0.0 2.0616 - 13.320 -3.834 0.0 2.0608 - 13.330 -4.389 0.0 2.0623 - 13.340 -4.888 0.0 2.0658 - 13.350 -5.320 0.0 2.0701 - 13.360 -5.683 0.0 2.0742 - 13.370 -5.974 0.0 2.0771 - 13.380 -6.197 0.0 2.0781 - 13.390 -6.358 0.0 2.0772 - 13.400 -6.469 0.0 2.0746 - 13.410 -6.541 0.0 2.0713 - 13.420 -6.590 0.0 2.0682 - 13.430 -6.631 0.0 2.0661 - 13.440 -6.679 0.0 2.0655 - 13.450 -6.751 0.0 2.0664 - 13.460 -6.860 0.0 2.0683 - 13.470 -7.018 0.0 2.0706 - 13.480 -7.232 0.0 2.0725 - 13.490 -7.509 0.0 2.0733 - 13.500 -7.851 0.0 2.0730 - 13.510 -8.256 0.0 2.0715 - 13.520 -8.719 0.0 2.0695 - 13.530 -9.230 0.0 2.0677 - 13.540 -9.779 0.0 2.0668 - 13.550 -10.351 0.0 2.0672 - 13.560 -10.930 0.0 2.0688 - 13.570 -11.499 0.0 2.0712 - 13.580 -12.037 0.0 2.0739 - 13.590 -12.529 0.0 2.0759 - 13.600 -12.953 0.0 2.0768 - 13.610 -13.295 0.0 2.0762 - 13.620 -13.537 0.0 2.0742 - 13.630 -13.666 0.0 2.0714 - 13.640 -13.669 0.0 2.0683 - 13.650 -13.539 0.0 2.0660 - 13.660 -13.268 0.0 2.0648 - 13.670 -12.853 0.0 2.0651 - 13.680 -12.293 0.0 2.0667 - 13.690 -11.589 0.0 2.0690 - 13.700 -10.748 0.0 2.0714 - 13.710 -9.776 0.0 2.0731 - 13.720 -8.685 0.0 2.0738 - 13.730 -7.487 0.0 2.0732 - 13.740 -6.198 0.0 2.0717 - 13.750 -4.835 0.0 2.0698 - 13.760 -3.416 0.0 2.0682 - 13.770 -1.965 0.0 2.0674 - 13.780 -0.501 0.0 2.0678 - 13.790 0.950 0.0 2.0692 - 13.800 2.367 0.0 2.0711 - 13.810 3.724 0.0 2.0729 - 13.820 5.000 0.0 2.0740 - 13.830 6.170 0.0 2.0740 - 13.840 7.215 0.0 2.0727 - 13.850 8.114 0.0 2.0705 - 13.860 8.851 0.0 2.0680 - 13.870 9.412 0.0 2.0659 - 13.880 9.785 0.0 2.0651 - 13.890 9.962 0.0 2.0658 - 13.900 9.941 0.0 2.0680 - 13.910 9.722 0.0 2.0712 - 13.920 9.308 0.0 2.0745 - 13.930 8.708 0.0 2.0771 - 13.940 7.934 0.0 2.0781 - 13.950 7.002 0.0 2.0773 - 13.960 5.932 0.0 2.0746 - 13.970 4.745 0.0 2.0709 - 13.980 3.468 0.0 2.0669 - 13.990 2.125 0.0 2.0638 - 14.000 0.744 0.0 2.0623 - 14.010 -0.644 0.0 2.0629 - 14.020 -2.013 0.0 2.0653 - 14.030 -3.333 0.0 2.0689 - 14.040 -4.579 0.0 2.0728 - 14.050 -5.724 0.0 2.0759 - 14.060 -6.747 0.0 2.0773 - 14.070 -7.626 0.0 2.0768 - 14.080 -8.346 0.0 2.0747 - 14.090 -8.892 0.0 2.0714 - 14.100 -9.255 0.0 2.0681 - 14.110 -9.428 0.0 2.0657 - 14.120 -9.408 0.0 2.0650 - 14.130 -9.196 0.0 2.0660 - 14.140 -8.799 0.0 2.0684 - 14.150 -8.223 0.0 2.0715 - 14.160 -7.482 0.0 2.0743 - 14.170 -6.589 0.0 2.0759 - 14.180 -5.564 0.0 2.0758 - 14.190 -4.425 0.0 2.0739 - 14.200 -3.195 0.0 2.0708 - 14.210 -1.898 0.0 2.0674 - 14.220 -0.558 0.0 2.0648 - 14.230 0.800 0.0 2.0638 - 14.240 2.150 0.0 2.0648 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16.490 1.281 0.0 2.0730 - 16.500 0.333 0.0 2.0775 - 16.510 -0.515 0.0 2.0799 - 16.520 -1.238 0.0 2.0797 - 16.530 -1.816 0.0 2.0770 - 16.540 -2.227 0.0 2.0724 - 16.550 -2.460 0.0 2.0673 - 16.560 -2.505 0.0 2.0630 - 16.570 -2.358 0.0 2.0607 - 16.580 -2.023 0.0 2.0610 - 16.590 -1.508 0.0 2.0638 - 16.600 -0.828 0.0 2.0684 - 16.610 -0.002 0.0 2.0735 - 16.620 0.943 0.0 2.0779 - 16.630 1.977 0.0 2.0804 - 16.640 3.069 0.0 2.0804 - 16.650 4.182 0.0 2.0779 - 16.660 5.280 0.0 2.0736 - 16.670 6.325 0.0 2.0687 - 16.680 7.283 0.0 2.0644 - 16.690 8.120 0.0 2.0618 - 16.700 8.805 0.0 2.0615 - 16.710 9.313 0.0 2.0634 - 16.720 9.625 0.0 2.0669 - 16.730 9.725 0.0 2.0711 - 16.740 9.605 0.0 2.0747 - 16.750 9.263 0.0 2.0769 - 16.760 8.706 0.0 2.0770 - 16.770 7.943 0.0 2.0753 - 16.780 6.993 0.0 2.0723 - 16.790 5.878 0.0 2.0688 - 16.800 4.626 0.0 2.0660 - 16.810 3.268 0.0 2.0646 - 16.820 1.838 0.0 2.0650 - 16.830 0.372 0.0 2.0670 - 16.840 -1.093 0.0 2.0701 - 16.850 -2.520 0.0 2.0734 - 16.860 -3.877 0.0 2.0760 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17.990 1.166 0.0 2.0699 - 18.000 1.322 0.0 2.0714 - 18.010 1.435 0.0 2.0728 - 18.020 1.506 0.0 2.0737 - 18.030 1.535 0.0 2.0736 - 18.040 1.525 0.0 2.0728 - 18.050 1.480 0.0 2.0712 - 18.060 1.402 0.0 2.0696 - 18.070 1.296 0.0 2.0683 - 18.080 1.168 0.0 2.0677 - 18.090 1.021 0.0 2.0680 - 18.100 0.860 0.0 2.0692 - 18.110 0.688 0.0 2.0707 - 18.120 0.509 0.0 2.0722 - 18.130 0.324 0.0 2.0730 - 18.140 0.135 0.0 2.0729 - 18.150 -0.059 0.0 2.0718 - 18.160 -0.256 0.0 2.0699 - 18.170 -0.459 0.0 2.0677 - 18.180 -0.667 0.0 2.0660 - 18.190 -0.881 0.0 2.0652 - 18.200 -1.100 0.0 2.0658 - 18.210 -1.323 0.0 2.0677 - 18.220 -1.547 0.0 2.0704 - 18.230 -1.768 0.0 2.0735 - 18.240 -1.980 0.0 2.0761 - 18.250 -2.175 0.0 2.0775 - 18.260 -2.344 0.0 2.0774 - 18.270 -2.475 0.0 2.0757 - 18.280 -2.557 0.0 2.0728 - 18.290 -2.577 0.0 2.0694 - 18.300 -2.523 0.0 2.0664 - 18.310 -2.382 0.0 2.0644 - 18.320 -2.146 0.0 2.0638 - 18.330 -1.805 0.0 2.0649 - 18.340 -1.356 0.0 2.0671 - 18.350 -0.796 0.0 2.0700 - 18.360 -0.130 0.0 2.0726 - 18.370 0.636 0.0 2.0744 - 18.380 1.488 0.0 2.0749 - 18.390 2.412 0.0 2.0740 - 18.400 3.385 0.0 2.0722 - 18.410 4.382 0.0 2.0701 - 18.420 5.376 0.0 2.0682 - 18.430 6.336 0.0 2.0671 - 18.440 7.232 0.0 2.0673 - 18.450 8.034 0.0 2.0686 - 18.460 8.710 0.0 2.0706 - 18.470 9.235 0.0 2.0727 - 18.480 9.586 0.0 2.0744 - 18.490 9.745 0.0 2.0750 - 18.500 9.700 0.0 2.0745 - 18.510 9.445 0.0 2.0728 - 18.520 8.982 0.0 2.0705 - 18.530 8.318 0.0 2.0682 - 18.540 7.468 0.0 2.0665 - 18.550 6.453 0.0 2.0659 - 18.560 5.301 0.0 2.0664 - 18.570 4.042 0.0 2.0680 - 18.580 2.712 0.0 2.0701 - 18.590 1.346 0.0 2.0720 - 18.600 -0.016 0.0 2.0733 - 18.610 -1.338 0.0 2.0735 - 18.620 -2.585 0.0 2.0727 - 18.630 -3.725 0.0 2.0710 - 18.640 -4.730 0.0 2.0690 - 18.650 -5.579 0.0 2.0673 - 18.660 -6.254 0.0 2.0665 - 18.670 -6.744 0.0 2.0670 - 18.680 -7.046 0.0 2.0685 - 18.690 -7.161 0.0 2.0708 - 18.700 -7.096 0.0 2.0733 - 18.710 -6.865 0.0 2.0752 - 18.720 -6.483 0.0 2.0761 - 18.730 -5.971 0.0 2.0756 - 18.740 -5.350 0.0 2.0740 - 18.750 -4.646 0.0 2.0714 - 18.760 -3.883 0.0 2.0687 - 18.770 -3.083 0.0 2.0665 - 18.780 -2.270 0.0 2.0653 - 18.790 -1.464 0.0 2.0653 - 18.800 -0.684 0.0 2.0665 - 18.810 0.055 0.0 2.0685 - 18.820 0.741 0.0 2.0706 - 18.830 1.364 0.0 2.0723 - 18.840 1.918 0.0 2.0731 - 18.850 2.398 0.0 2.0729 - 18.860 2.803 0.0 2.0718 - 18.870 3.134 0.0 2.0704 - 18.880 3.391 0.0 2.0690 - 18.890 3.579 0.0 2.0684 - 18.900 3.702 0.0 2.0686 - 18.910 3.764 0.0 2.0698 - 18.920 3.772 0.0 2.0716 - 18.930 3.729 0.0 2.0736 - 18.940 3.643 0.0 2.0750 - 18.950 3.518 0.0 2.0755 - 18.960 3.360 0.0 2.0748 - 18.970 3.175 0.0 2.0730 - 18.980 2.968 0.0 2.0706 - 18.990 2.744 0.0 2.0681 - 19.000 2.510 0.0 2.0662 - 19.010 2.271 0.0 2.0654 - 19.020 2.031 0.0 2.0659 - 19.030 1.796 0.0 2.0675 - 19.040 1.569 0.0 2.0698 - 19.050 1.356 0.0 2.0720 - 19.060 1.158 0.0 2.0736 - 19.070 0.978 0.0 2.0740 - 19.080 0.816 0.0 2.0732 - 19.090 0.673 0.0 2.0712 - 19.100 0.546 0.0 2.0688 - 19.110 0.434 0.0 2.0666 - 19.120 0.332 0.0 2.0653 - 19.130 0.236 0.0 2.0653 - 19.140 0.142 0.0 2.0667 - 19.150 0.044 0.0 2.0691 - 19.160 -0.063 0.0 2.0721 - 19.170 -0.183 0.0 2.0747 - 19.180 -0.318 0.0 2.0764 - 19.190 -0.469 0.0 2.0767 - 19.200 -0.638 0.0 2.0755 - 19.210 -0.821 0.0 2.0732 - 19.220 -1.013 0.0 2.0704 - 19.230 -1.209 0.0 2.0680 - 19.240 -1.398 0.0 2.0665 - 19.250 -1.572 0.0 2.0664 - 19.260 -1.719 0.0 2.0676 - 19.270 -1.826 0.0 2.0699 - 19.280 -1.883 0.0 2.0724 - 19.290 -1.877 0.0 2.0745 - 19.300 -1.800 0.0 2.0754 - 19.310 -1.645 0.0 2.0748 - 19.320 -1.406 0.0 2.0729 - 19.330 -1.084 0.0 2.0700 - 19.340 -0.682 0.0 2.0668 - 19.350 -0.206 0.0 2.0643 - 19.360 0.332 0.0 2.0631 - 19.370 0.917 0.0 2.0635 - 19.380 1.530 0.0 2.0655 - 19.390 2.151 0.0 2.0685 - 19.400 2.757 0.0 2.0718 - 19.410 3.323 0.0 2.0746 - 19.420 3.826 0.0 2.0763 - 19.430 4.243 0.0 2.0764 - 19.440 4.554 0.0 2.0751 - 19.450 4.741 0.0 2.0728 - 19.460 4.791 0.0 2.0701 - 19.470 4.698 0.0 2.0679 - 19.480 4.457 0.0 2.0667 - 19.490 4.073 0.0 2.0668 - 19.500 3.554 0.0 2.0680 - 19.510 2.914 0.0 2.0700 - 19.520 2.173 0.0 2.0720 - 19.530 1.355 0.0 2.0734 - 19.540 0.486 0.0 2.0739 - 19.550 -0.404 0.0 2.0731 - 19.560 -1.285 0.0 2.0714 - 19.570 -2.126 0.0 2.0693 - 19.580 -2.898 0.0 2.0674 - 19.590 -3.574 0.0 2.0664 - 19.600 -4.132 0.0 2.0666 - 19.610 -4.552 0.0 2.0680 - 19.620 -4.820 0.0 2.0704 - 19.630 -4.927 0.0 2.0730 - 19.640 -4.870 0.0 2.0753 - 19.650 -4.652 0.0 2.0765 - 19.660 -4.282 0.0 2.0763 - 19.670 -3.770 0.0 2.0747 - 19.680 -3.137 0.0 2.0720 - 19.690 -2.401 0.0 2.0689 - 19.700 -1.588 0.0 2.0662 - 19.710 -0.723 0.0 2.0644 - 19.720 0.166 0.0 2.0641 - 19.730 1.053 0.0 2.0652 - 19.740 1.910 0.0 2.0674 - 19.750 2.712 0.0 2.0700 - 19.760 3.436 0.0 2.0724 - 19.770 4.061 0.0 2.0740 - 19.780 4.569 0.0 2.0743 - 19.790 4.947 0.0 2.0735 - 19.800 5.181 0.0 2.0718 - 19.810 5.267 0.0 2.0699 - 19.820 5.200 0.0 2.0682 - 19.830 4.979 0.0 2.0673 - 19.840 4.608 0.0 2.0674 - 19.850 4.094 0.0 2.0686 - 19.860 3.447 0.0 2.0705 - 19.870 2.678 0.0 2.0726 - 19.880 1.804 0.0 2.0743 - 19.890 0.839 0.0 2.0751 - 19.900 -0.196 0.0 2.0749 - 19.910 -1.282 0.0 2.0737 - 19.920 -2.399 0.0 2.0719 - 19.930 -3.523 0.0 2.0700 - 19.940 -4.635 0.0 2.0683 - 19.950 -5.713 0.0 2.0673 - 19.960 -6.738 0.0 2.0671 - 19.970 -7.691 0.0 2.0676 - 19.980 -8.555 0.0 2.0686 - 19.990 -9.317 0.0 2.0696 - 20.000 -9.966 0.0 2.0704 diff --git a/doc/tutorial/Ni-xray.gr b/doc/tutorial/Ni-xray.gr deleted file mode 100644 index 76b7a94f..00000000 --- a/doc/tutorial/Ni-xray.gr +++ /dev/null @@ -1,2134 +0,0 @@ -History written: Wed Jul 01 00:37:52 2025 -Produced by user -####### Get_XPDF ####### - -##### General_Setting -title=Ni at 300K with MAR345 Image Plate at 6-ID-DAPS Synchrotron -workingdirectory=/home/ -sourcedir=/home/local/pdfgetx2/ -logfile=.pdfgetx2.log -quiet=0 debug=0 autosave_isa=1 savefilenamebase=Ni_2-8.chi -iqfilesurfix=.iq sqfilesurfix=.sq fqfilesurfix=.fq grfilesurfix=.gr - -##### DataFileFormat -datatype=1 (0:SPEC, 1:CHI, 2:nxm column, 3:unknown) -num_skiplines=4 comment_id=# delimiter= -### SPEC Format scan_id=#S scan_delimiter= -columnname_id=#L columnname_delimiter= -data_id= data_delimiter= -### CHI Format -### nxm column Format -### End of file format - -##### Data&Background -samfile=Ni_2-8.chi.new num_sams=1 -sambkgfile= num_sambkgs=1 -confile= num_cons=1 -conbkgfile= num_conbkgs=1 -det# used xcol detcol deterrcol xmin xmax add_det mul_det add_bkg mul_bkg add_con mul_con add_conbkg mul_conbkg - 0 1 0 1 3 0.00000 35.0000 0.00000 1.00000 0.00000 0.998691 0.00000 1.00000 0.00000 1.00000 - -##### Experiment_Setup -title=Ni at 300K with MAR345 Image Plate at 6-ID-DAPS Synchrotron -user=me -facility=In house -temperature=300.000 containermut=0.0200000 filtermut=0.0200000 -## X-Ray radiationtype=3 - (0: Ag K_alpha, 1:Cu K_alpha, 2:Mo K_alpha, 3:Customize) -lambda=0.126514 energy=98.0010 polartype=2 polardegree=0.960000 -## MonoChromator crystaltype=0 (0:Perfect, 1:Mosaic, 2:None) -position=0 (0:Primary beam, 1:Diffracted beam) -dspacetype=0 (0:Si{111}, 1:Ge{111}, 2:Customize) dspacing=3.13200 - -##### Sample_Setup information num_atoms=1 -#L symbol valence fractions z user_f1 user_f2 user_macoef - Ni 0.00 1.000000 28 0.000000 0.000000 0.000000 -geometry=2 mut=0.10590000 numberdensity=0.109910 -thickness=0.00000 packingFraction=0.00000 theory_mut=0.00000 - -##### GetIQ_Setup -xformat=1 -smoothcorr_isa=0 selfnormalize_isa=0 -#L par_name sample sample_bkg container container_bkg -smooth_degree 2 2 2 2 -smooth_width 6 6 6 6 -selfnormalize 0 0 0 0 -filtercorr_isa=0 samfiltercorr_isa=0 sambkgfiltercorr_isa=0 -confiltercorr_isa=0 conbkgfiltercorr_isa=0 -scatveffcorr_isa=0 samconveffcorr_isa=1 sambkgveffcorr_isa=1 -conbkgveffcorr_isa=1 -nonegative_isa=1 negativevalue=-1.00000 - -##### Calibration_Data -## Detection efficiency energy dependence detedepxaxis=0 -detedepfunctype=0 detedep_elastic=1.00000 detedep_fluores=1.80000 -detedep_quadra=0.00000 detedep_spline=0.00000 detedep_file= -## Detector transmission energy dependence dettcoefxaxis=0 -dettcoeffunctype=0 dettcoef_elastic=0.950000 dettcoef_fluores=0.600000 -dettcoef_quadra=0.00000 dettcoef_spline=0.00000 dettcoef_file= - -##### IQ_Simulation -### Elastic used_isa=1 mymethod=1 -do_samabsorp=1 do_multscat=1 do_conabsorp=0 do_airabsorp=0 -do_polarization=1 do_oblincident=0 do_energydep=0 -do_breitdirac=0 breitdiracexpo=2.00000 -do_rulandwin=0 rulandwinwidth=0.00100000 -do_useredit=0 add_user=0.00000 mul_user=1.00000 -### Compton used_isa=1 mymethod=1 -do_samabsorp=1 do_multscat=1 do_conabsorp=0 do_airabsorp=0 -do_polarization=1 do_oblincident=0 do_energydep=0 -do_breitdirac=0 breitdiracexpo=2.00000 -do_rulandwin=0 rulandwinwidth=0.00100000 -do_useredit=0 add_user=0.00000 mul_user=1.00000 -### Fluores used_isa=1 mymethod=1 -do_samabsorp=1 do_multscat=1 do_conabsorp=0 do_airabsorp=0 -do_polarization=1 do_oblincident=0 do_energydep=0 -do_breitdirac=0 breitdiracexpo=2.00000 -do_rulandwin=0 rulandwinwidth=0.00100000 -do_useredit=0 add_user=0.00000 mul_user=1.00000 - -##### Correction_Setup corrmethod=0 -oblincident_isa=1 dettranscoef=0.999900 samfluore_isa=1 -samfluoretype=0 samfluorescale=0.030000000 -multiscat_isa=1 xraypolar_isa=1 samabsorp_isa=1 -highqscale_isa=1 highqratio=0.600000 scaleconst=122.37800 -scaleconst_theory=122.37800 -comptonscat_isa=1 rulandwin_isa=1 rulandintewidth=0.01000000 -comptonmethod=0 breitdirac_isa=1 breitdiracexponent=3 -detefficiency_isa=1 detefficiencytype=2 (0-1: linear, 2-3: quadratic) -detefficiency_a=-0.010944165 detefficiency_b=0.21833235 -lauediffuse_isa=1 -weight_isa=1 weighttype=0 (0: ^2, 1: , 2: Data Smoothed) -weightsmoothrmin=3.00000 weightsmoothwidth=100 weightsmoothcycles=600 -editsq_isa=0 editsqtype=0 add_sq=0.00000 mul_sq=1.00000 -editsqsmoothrmin=3.00000 editsqsmoothwidth=100 editsqsmoothcycles=600 -smoothdata_isa=0 smoothfunctype=0 smoothqmin=12.0000 smoothboxwidth=9 -interpolateqmin_isa=0 qmininterpolationtype=0 -dampfq_isa=0 dampfqtype=0 dampfqwidth=40.0000 - -##### SqGr_Optimization Setup -ftmethod=0 -## S(q) qmin=1.000000 qmax=40.000000 qgrid=0.000000 -## G(r) rmin=0.000000 rmax=20.000000 rgrid=0.010000 -## SqOptimization sqoptfunction=1 -optqmin=20.0000 optqmax=40.0000 optqgrid=0.00000 -optrmin=0.00000 optrmax=2.20000 optrgrid=0.01000000 -maxiter=20 relstep=0.00000 weighttype=0 weightfunc=0 -fitbkgmult_isa=0 fitsampmut_isa=0 fitpolariz_isa=0 -fitoblique_isa=0 fitfluores_isa=0 -fitrulandw_isa=0 fitenergya_isa=1 fitenergyb_isa=1 -fitsimurulandw_isa=1 fitDetEdepfluores_isa=0 fitDetEdepquadra_isa=0 -fitDetEdepspline_isa=0 fitDetTCoefElastic_isa=0 fitDetTCoefFluores_isa=0 -fitDetTcoefquadra_isa=0 fitDetTcoefspline_isa=0 - -##### Save&Plot Settings -datatype=GrData iqcorrtype=IntCorr iqsimutype=SimuIq -sqcorrtype=OblinCorr sqtofqtype=FqData -gropttype=OptFq miscdatatype=AtomASF -##### start data -#F Ni_2-8.chi.gr -#D Tue Feb 8 11:46:14 2005 -#C -#S 1 G(r) -#D -#L r G(r) d_r d_Gr - 1.000000e-02 -7.734561e-02 -1.381170e-02 3.134926e-02 - 2.000000e-02 -1.596764e-01 -2.762339e-02 6.045792e-02 - 3.000000e-02 -2.516875e-01 -4.143509e-02 8.526468e-02 - 4.000000e-02 -3.575096e-01 -5.524679e-02 1.040541e-01 - 5.000000e-02 -4.804651e-01 -6.905849e-02 1.155991e-01 - 6.000000e-02 -6.228668e-01 -8.287018e-02 1.192732e-01 - 7.000000e-02 -7.858705e-01 -9.668188e-02 1.151330e-01 - 8.000000e-02 -9.693874e-01 -1.104936e-01 1.039918e-01 - 9.000000e-02 -1.172061e+00 -1.243053e-01 8.755577e-02 - 1.000000e-01 -1.391306e+00 -1.381170e-01 6.884717e-02 - 1.100000e-01 -1.623409e+00 -1.519287e-01 5.341991e-02 - 1.200000e-01 -1.863680e+00 -1.657404e-01 4.979434e-02 - 1.300000e-01 -2.106649e+00 -1.795521e-01 6.017895e-02 - 1.400000e-01 -2.346295e+00 -1.933638e-01 7.640497e-02 - 1.500000e-01 -2.576293e+00 -2.071755e-01 9.161881e-02 - 1.600000e-01 -2.790268e+00 -2.209872e-01 1.024655e-01 - 1.700000e-01 -2.982047e+00 -2.347989e-01 1.074539e-01 - 1.800000e-01 -3.145891e+00 -2.486105e-01 1.062389e-01 - 1.900000e-01 -3.276707e+00 -2.624222e-01 9.942805e-02 - 2.000000e-01 -3.370223e+00 -2.762339e-01 8.860376e-02 - 2.100000e-01 -3.423130e+00 -2.900456e-01 7.650761e-02 - 2.200000e-01 -3.433181e+00 -3.038573e-01 6.719764e-02 - 2.300000e-01 -3.399254e+00 -3.176690e-01 6.493149e-02 - 2.400000e-01 -3.321377e+00 -3.314807e-01 7.061632e-02 - 2.500000e-01 -3.200715e+00 -3.452924e-01 8.074527e-02 - 2.600000e-01 -3.039527e+00 -3.591041e-01 9.101665e-02 - 2.700000e-01 -2.841094e+00 -3.729158e-01 9.850821e-02 - 2.800000e-01 -2.609626e+00 -3.867275e-01 1.017102e-01 - 2.900000e-01 -2.350147e+00 -4.005392e-01 1.002266e-01 - 3.000000e-01 -2.068363e+00 -4.143509e-01 9.462396e-02 - 3.100000e-01 -1.770519e+00 -4.281626e-01 8.640470e-02 - 3.200000e-01 -1.463237e+00 -4.419743e-01 7.800773e-02 - 3.300000e-01 -1.153355e+00 -4.557860e-01 7.249483e-02 - 3.400000e-01 -8.477479e-01 -4.695977e-01 7.224522e-02 - 3.500000e-01 -5.531450e-01 -4.834094e-01 7.713224e-02 - 3.600000e-01 -2.759477e-01 -4.972211e-01 8.467203e-02 - 3.700000e-01 -2.204310e-02 -5.110328e-01 9.195493e-02 - 3.800000e-01 2.033757e-01 -5.248445e-01 9.686320e-02 - 3.900000e-01 3.959788e-01 -5.386562e-01 9.828977e-02 - 4.000000e-01 5.524508e-01 -5.524679e-01 9.606310e-02 - 4.100000e-01 6.706182e-01 -5.662796e-01 9.087598e-02 - 4.200000e-01 7.495432e-01 -5.800913e-01 8.423689e-02 - 4.300000e-01 7.895774e-01 -5.939030e-01 7.831796e-02 - 4.400000e-01 7.923692e-01 -6.077147e-01 7.538431e-02 - 4.500000e-01 7.608195e-01 -6.215264e-01 7.662821e-02 - 4.600000e-01 6.989824e-01 -6.353381e-01 8.131523e-02 - 4.700000e-01 6.119129e-01 -6.491498e-01 8.737928e-02 - 4.800000e-01 5.054623e-01 -6.629615e-01 9.267455e-02 - 4.900000e-01 3.860302e-01 -6.767732e-01 9.569092e-02 - 5.000000e-01 2.602819e-01 -6.905849e-01 9.573000e-02 - 5.100000e-01 1.348438e-01 -7.043966e-01 9.289354e-02 - 5.200000e-01 1.599279e-02 -7.182083e-01 8.803723e-02 - 5.300000e-01 -9.064421e-02 -7.320200e-01 8.267435e-02 - 5.400000e-01 -1.803637e-01 -7.458316e-01 7.868367e-02 - 5.500000e-01 -2.496148e-01 -7.596433e-01 7.762463e-02 - 5.600000e-01 -2.961697e-01 -7.734550e-01 7.986113e-02 - 5.700000e-01 -3.192238e-01 -7.872667e-01 8.433275e-02 - 5.800000e-01 -3.194177e-01 -8.010784e-01 8.926692e-02 - 5.900000e-01 -2.987769e-01 -8.148901e-01 9.303294e-02 - 6.000000e-01 -2.605717e-01 -8.287018e-01 9.458206e-02 - 6.100000e-01 -2.091040e-01 -8.425135e-01 9.356811e-02 - 6.200000e-01 -1.494329e-01 -8.563252e-01 9.034444e-02 - 6.300000e-01 -8.705466e-02 -8.701369e-01 8.590452e-02 - 6.400000e-01 -2.755745e-02 -8.839486e-01 8.171553e-02 - 6.500000e-01 2.372868e-02 -8.977603e-01 7.931299e-02 - 6.600000e-01 6.206366e-02 -9.115720e-01 7.962749e-02 - 6.700000e-01 8.359014e-02 -9.253837e-01 8.244920e-02 - 6.800000e-01 8.556789e-02 -9.391954e-01 8.658046e-02 - 6.900000e-01 6.653458e-02 -9.530071e-01 9.051104e-02 - 7.000000e-01 2.638255e-02 -9.668188e-01 9.300732e-02 - 7.100000e-01 -3.365350e-02 -9.806305e-01 9.339048e-02 - 7.200000e-01 -1.110967e-01 -9.944422e-01 9.161189e-02 - 7.300000e-01 -2.024086e-01 -1.008254e+00 8.823550e-02 - 7.400000e-01 -3.032383e-01 -1.022066e+00 8.434109e-02 - 7.500000e-01 -4.087215e-01 -1.035877e+00 8.127899e-02 - 7.600000e-01 -5.138097e-01 -1.049689e+00 8.019975e-02 - 7.700000e-01 -6.136058e-01 -1.063501e+00 8.149425e-02 - 7.800000e-01 -7.036833e-01 -1.077312e+00 8.457797e-02 - 7.900000e-01 -7.803670e-01 -1.091124e+00 8.824255e-02 - 8.000000e-01 -8.409562e-01 -1.104936e+00 9.123004e-02 - 8.100000e-01 -8.838756e-01 -1.118747e+00 9.263856e-02 - 8.200000e-01 -9.087437e-01 -1.132559e+00 9.209884e-02 - 8.300000e-01 -9.163567e-01 -1.146371e+00 8.981209e-02 - 8.400000e-01 -9.085893e-01 -1.160183e+00 8.650416e-02 - 8.500000e-01 -8.882216e-01 -1.173994e+00 8.327654e-02 - 8.600000e-01 -8.587063e-01 -1.187806e+00 8.129051e-02 - 8.700000e-01 -8.238944e-01 -1.201618e+00 8.129498e-02 - 8.800000e-01 -7.877398e-01 -1.215429e+00 8.324441e-02 - 8.900000e-01 -7.540061e-01 -1.229241e+00 8.633665e-02 - 9.000000e-01 -7.259969e-01 -1.243053e+00 8.943578e-02 - 9.100000e-01 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-title structure Ni FCC -format pdffit -scale 1.000000 -sharp 0.000000, 0.000000, 1.000000, 0.000000 -spcgr Fm-3m -cell 3.520000, 3.520000, 3.520000, 90.000000, 90.000000, 90.000000 -dcell 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000 -ncell 1, 1, 1, 4 -atoms -NI 0.00000000 0.00000000 0.00000000 1.0000 - 0.00000000 0.00000000 0.00000000 0.0000 - 0.00250000 0.00250000 0.00250000 - 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 0.00000000 -NI 0.00000000 0.50000000 0.50000000 1.0000 - 0.00000000 0.00000000 0.00000000 0.0000 - 0.00250000 0.00250000 0.00250000 - 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 0.00000000 -NI 0.50000000 0.00000000 0.50000000 1.0000 - 0.00000000 0.00000000 0.00000000 0.0000 - 0.00250000 0.00250000 0.00250000 - 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 0.00000000 -NI 0.50000000 0.50000000 0.00000000 1.0000 - 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19.550 -2.941 0.0 0.0409 - 19.560 -2.591 0.0 0.0409 - 19.570 -2.187 0.0 0.0408 - 19.580 -1.725 0.0 0.0408 - 19.590 -1.204 0.0 0.0408 - 19.600 -0.629 0.0 0.0408 - 19.610 -0.008 0.0 0.0408 - 19.620 0.647 0.0 0.0409 - 19.630 1.321 0.0 0.0409 - 19.640 1.996 0.0 0.0409 - 19.650 2.653 0.0 0.0409 - 19.660 3.273 0.0 0.0408 - 19.670 3.837 0.0 0.0407 - 19.680 4.329 0.0 0.0407 - 19.690 4.737 0.0 0.0408 - 19.700 5.051 0.0 0.0408 - 19.710 5.265 0.0 0.0409 - 19.720 5.378 0.0 0.0409 - 19.730 5.392 0.0 0.0409 - 19.740 5.312 0.0 0.0409 - 19.750 5.145 0.0 0.0408 - 19.760 4.901 0.0 0.0408 - 19.770 4.588 0.0 0.0407 - 19.780 4.217 0.0 0.0408 - 19.790 3.799 0.0 0.0408 - 19.800 3.341 0.0 0.0409 - 19.810 2.853 0.0 0.0409 - 19.820 2.343 0.0 0.0409 - 19.830 1.816 0.0 0.0409 - 19.840 1.281 0.0 0.0408 - 19.850 0.744 0.0 0.0408 - 19.860 0.211 0.0 0.0407 - 19.870 -0.310 0.0 0.0408 - 19.880 -0.813 0.0 0.0408 - 19.890 -1.289 0.0 0.0409 - 19.900 -1.731 0.0 0.0409 - 19.910 -2.132 0.0 0.0409 - 19.920 -2.485 0.0 0.0409 - 19.930 -2.787 0.0 0.0408 - 19.940 -3.032 0.0 0.0408 - 19.950 -3.219 0.0 0.0407 - 19.960 -3.348 0.0 0.0408 - 19.970 -3.421 0.0 0.0408 - 19.980 -3.441 0.0 0.0409 - 19.990 -3.413 0.0 0.0409 - 20.000 -3.342 0.0 0.0409 From 15a4ee8b2796e58567a70e41d73895b8d00e6d66 Mon Sep 17 00:00:00 2001 From: Tieqiong <123656525+Tieqiong@users.noreply.github.com> Date: Sun, 25 Aug 2024 11:53:49 -0400 Subject: [PATCH 025/102] matrix test workflow (#199) --- .github/workflows/matrix.yml | 66 ++++++++++++++++++++++++++++++++++++ 1 file changed, 66 insertions(+) create mode 100644 .github/workflows/matrix.yml diff --git a/.github/workflows/matrix.yml b/.github/workflows/matrix.yml new file mode 100644 index 00000000..ee75b329 --- /dev/null +++ b/.github/workflows/matrix.yml @@ -0,0 +1,66 @@ +name: Matrix test + +on: + push: + branches: + - main + workflow_dispatch: + +defaults: + run: + shell: bash -l {0} + +jobs: + test: + name: Python ${{ matrix.python-version }}, OS ${{ matrix.os }} + runs-on: ${{ matrix.os }} + strategy: + matrix: + python-version: ['3.10', '3.11', '3.12'] + os: ["macos-latest", "ubuntu-latest", "windows-latest"] + steps: + - name: check out test_workflow + uses: actions/checkout@v4 + + - name: Initialize miniconda + uses: conda-incubator/setup-miniconda@v3 + with: + activate-environment: test + auto-update-conda: true + environment-file: environment.yml + python-version: ${{ matrix.python-version }} + auto-activate-base: false + + - name: Conda config + run: >- + conda config --set always_yes yes + --set changeps1 no + + - name: Install test_workflow and requirements + run: | + conda install --file requirements/run.txt + conda install --file requirements/test.txt + python -m pip install -r requirements/pip.txt + python -m pip install . --no-deps + + - name: Install Xvfb + if: runner.os == 'Linux' + run: sudo apt-get install -y xvfb + + - name: Start Xvfb + if: runner.os == 'Linux' + run: | + export DISPLAY=:99 + Xvfb :99 -screen 0 1024x768x16 & + + - name: Validate test_workflow + run: | + if [ "$RUNNER_OS" == "Linux" ]; then + export DISPLAY=:99 + fi + python -m pytest + + - name: Display Python and Conda info + run: | + python --version + conda info From 312b2f248ee3964ddd02bd5b7d5ac80bed159a42 Mon Sep 17 00:00:00 2001 From: Tieqiong <123656525+Tieqiong@users.noreply.github.com> Date: Wed, 28 Aug 2024 03:43:41 -0400 Subject: [PATCH 026/102] matrix workflow fix mac pdffit2 install (#201) * matrix workflow fix mac pdffit2 install * fix pcmt --- .github/workflows/matrix.yml | 13 ++++++++++--- 1 file changed, 10 insertions(+), 3 deletions(-) diff --git a/.github/workflows/matrix.yml b/.github/workflows/matrix.yml index ee75b329..c2d3446c 100644 --- a/.github/workflows/matrix.yml +++ b/.github/workflows/matrix.yml @@ -19,7 +19,7 @@ jobs: python-version: ['3.10', '3.11', '3.12'] os: ["macos-latest", "ubuntu-latest", "windows-latest"] steps: - - name: check out test_workflow + - name: check out diffpy.pdfgui uses: actions/checkout@v4 - name: Initialize miniconda @@ -36,13 +36,20 @@ jobs: conda config --set always_yes yes --set changeps1 no - - name: Install test_workflow and requirements + - name: Install diffpy.pdfgui and requirements run: | conda install --file requirements/run.txt conda install --file requirements/test.txt python -m pip install -r requirements/pip.txt python -m pip install . --no-deps + - name: Install latest diffpy.pdffit2 for Mac + if: runner.os == 'macos-latest' + run: | + conda uninstall diffpy.pdffit2 + brew install gsl + pip install diffpy.pdffit2==1.4.4rc1 + - name: Install Xvfb if: runner.os == 'Linux' run: sudo apt-get install -y xvfb @@ -53,7 +60,7 @@ jobs: export DISPLAY=:99 Xvfb :99 -screen 0 1024x768x16 & - - name: Validate test_workflow + - name: Validate diffpy.pdfgui run: | if [ "$RUNNER_OS" == "Linux" ]; then export DISPLAY=:99 From fa5b734f37e96dc184a06b0b3327882cb2f7e82d Mon Sep 17 00:00:00 2001 From: Sangjoon Bob Lee Date: Wed, 25 Sep 2024 22:35:02 -0400 Subject: [PATCH 027/102] Re-cookiecut, move tests to root level (#211) * Move tests dir and use testutils * Commit changes * Add all GH actions yml * Add manifest * Add pyproject.toml * remove devutils * Remove setup.py * Add test version * remove setup * Access datafile not using import module * Confirm requirement files * Confirm readme * Remove nonused path module * Include doc files * [pre-commit.ci] auto fixes from pre-commit hooks * Add entry main point back in pyproject * Rename showphasenotebookpanel.py to test_showphasenotebookpanel.py * Use testutils for datafile * [pre-commit.ci] auto fixes from pre-commit hooks * Add numpy pinning below 2 --------- Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com> --- .gitarchive.cfg | 5 -- .gitattributes | 1 - .github/workflows/check-news-item.yml | 12 +++ .github/workflows/codecov.yml | 62 -------------- .github/workflows/docs.yml | 48 ----------- .github/workflows/main.yml | 52 ------------ .../matrix-and-codecov-on-merge-to-main.yml | 21 +++++ .github/workflows/matrix.yml | 73 ---------------- .github/workflows/publish-docs-on-release.yml | 14 +++ .github/workflows/tests-on-pr.yml | 16 ++++ .pre-commit-config.yaml | 5 +- AUTHORS.rst | 14 +-- MANIFEST.in | 29 +++---- README.rst | 46 ++++------ devutils/makesdist | 60 ------------- doc/make.bat | 72 ++++++++-------- doc/source/api/diffpy.pdfgui.icons.rst | 9 ++ doc/source/api/diffpy.pdfgui.rst | 1 + doc/source/index.rst | 38 ++++----- pyproject.toml | 9 +- requirements/build.txt | 2 - requirements/run.txt | 12 +-- requirements/test.txt | 3 +- src/diffpy/pdfgui/__init__.py | 20 ++--- src/diffpy/pdfgui/tests/__init__.py | 80 ------------------ src/diffpy/pdfgui/tests/debug.py | 36 -------- src/diffpy/pdfgui/tests/run.py | 38 --------- .../diffpy/pdfgui/tests => tests}/conftest.py | 0 .../tests => tests}/test_aboutdialog.py | 2 +- .../tests => tests}/test_calculation.py | 0 .../pdfgui/tests => tests}/test_constraint.py | 0 .../tests => tests}/test_datasetpanels.py | 2 +- .../tests => tests}/test_dopingseriespanel.py | 2 +- .../tests => tests}/test_extendedplotframe.py | 2 +- .../pdfgui/tests => tests}/test_fitdataset.py | 2 +- .../tests => tests}/test_fitstructure.py | 3 +- .../tests => tests}/test_insertrowsdialog.py | 2 +- .../tests => tests}/test_loadproject.py | 3 +- .../pdfgui/tests => tests}/test_mainframe.py | 2 +- .../pdfgui/tests => tests}/test_parameter.py | 2 +- .../tests => tests}/test_parameterspanel.py | 2 +- .../pdfgui/tests => tests}/test_pdfdataset.py | 3 +- .../tests => tests}/test_pdfguicontrol.py | 0 .../tests => tests}/test_pdfstructure.py | 3 +- .../test_phaseconfigurepanel.py | 2 +- .../test_showphasenotebookpanel.py | 2 +- .../tests => tests}/test_structureviewer.py | 3 +- .../test_temperatureseriespanel.py | 2 +- tests/test_version.py | 10 +++ .../pdfgui/tests => tests}/testdata/300K.gr | 0 .../pdfgui/tests => tests}/testdata/550K.gr | 0 .../testdata/CdSe_bulk_wur.stru | 0 .../tests => tests}/testdata/LaMnO3.stru | 0 .../pdfgui/tests => tests}/testdata/Ni.dat | 0 .../pdfgui/tests => tests}/testdata/Ni.stru | 0 .../tests => tests}/testdata/Ni_2-8.chi.gr | 0 .../pdfgui/tests => tests}/testdata/lcmo.ddp | Bin .../tests => tests}/testdata/lcmo_00.gr | 0 .../tests => tests}/testdata/lcmo_20.gr | 0 .../tests => tests}/testdata/lcmo_full.ddp | Bin .../pdfgui/tests => tests}/testdata/ni.ddp | Bin .../pdfgui/tests => tests}/testutils.py | 5 +- 62 files changed, 223 insertions(+), 609 deletions(-) delete mode 100644 .gitarchive.cfg delete mode 100644 .gitattributes create mode 100644 .github/workflows/check-news-item.yml delete mode 100644 .github/workflows/codecov.yml delete mode 100644 .github/workflows/docs.yml delete mode 100644 .github/workflows/main.yml create mode 100644 .github/workflows/matrix-and-codecov-on-merge-to-main.yml delete mode 100644 .github/workflows/matrix.yml create mode 100644 .github/workflows/publish-docs-on-release.yml create mode 100644 .github/workflows/tests-on-pr.yml delete mode 100755 devutils/makesdist create mode 100644 doc/source/api/diffpy.pdfgui.icons.rst delete mode 100644 src/diffpy/pdfgui/tests/__init__.py delete mode 100644 src/diffpy/pdfgui/tests/debug.py delete mode 100644 src/diffpy/pdfgui/tests/run.py rename {src/diffpy/pdfgui/tests => tests}/conftest.py (100%) rename {src/diffpy/pdfgui/tests => tests}/test_aboutdialog.py (96%) rename {src/diffpy/pdfgui/tests => tests}/test_calculation.py (100%) rename {src/diffpy/pdfgui/tests => tests}/test_constraint.py (100%) rename {src/diffpy/pdfgui/tests => tests}/test_datasetpanels.py (97%) rename {src/diffpy/pdfgui/tests => tests}/test_dopingseriespanel.py (95%) rename {src/diffpy/pdfgui/tests => tests}/test_extendedplotframe.py (96%) rename {src/diffpy/pdfgui/tests => tests}/test_fitdataset.py (99%) rename {src/diffpy/pdfgui/tests => tests}/test_fitstructure.py (99%) rename {src/diffpy/pdfgui/tests => tests}/test_insertrowsdialog.py (96%) rename {src/diffpy/pdfgui/tests => tests}/test_loadproject.py (98%) rename {src/diffpy/pdfgui/tests => tests}/test_mainframe.py (97%) rename {src/diffpy/pdfgui/tests => tests}/test_parameter.py (97%) rename {src/diffpy/pdfgui/tests => tests}/test_parameterspanel.py (98%) rename {src/diffpy/pdfgui/tests => tests}/test_pdfdataset.py (98%) rename {src/diffpy/pdfgui/tests => tests}/test_pdfguicontrol.py (100%) rename {src/diffpy/pdfgui/tests => tests}/test_pdfstructure.py (98%) rename {src/diffpy/pdfgui/tests => tests}/test_phaseconfigurepanel.py (96%) rename src/diffpy/pdfgui/tests/showphasenotebookpanel.py => tests/test_showphasenotebookpanel.py (97%) rename {src/diffpy/pdfgui/tests => tests}/test_structureviewer.py (98%) rename {src/diffpy/pdfgui/tests => tests}/test_temperatureseriespanel.py (95%) create mode 100644 tests/test_version.py rename {src/diffpy/pdfgui/tests => tests}/testdata/300K.gr (100%) rename {src/diffpy/pdfgui/tests => tests}/testdata/550K.gr (100%) rename {src/diffpy/pdfgui/tests => tests}/testdata/CdSe_bulk_wur.stru (100%) rename {src/diffpy/pdfgui/tests => tests}/testdata/LaMnO3.stru (100%) rename {src/diffpy/pdfgui/tests => tests}/testdata/Ni.dat (100%) rename {src/diffpy/pdfgui/tests => tests}/testdata/Ni.stru (100%) rename {src/diffpy/pdfgui/tests => tests}/testdata/Ni_2-8.chi.gr (100%) rename {src/diffpy/pdfgui/tests => tests}/testdata/lcmo.ddp (100%) rename {src/diffpy/pdfgui/tests => tests}/testdata/lcmo_00.gr (100%) rename {src/diffpy/pdfgui/tests => tests}/testdata/lcmo_20.gr (100%) rename {src/diffpy/pdfgui/tests => tests}/testdata/lcmo_full.ddp (100%) rename {src/diffpy/pdfgui/tests => tests}/testdata/ni.ddp (100%) rename {src/diffpy/pdfgui/tests => tests}/testutils.py (98%) diff --git a/.gitarchive.cfg b/.gitarchive.cfg deleted file mode 100644 index 95e1448c..00000000 --- a/.gitarchive.cfg +++ /dev/null @@ -1,5 +0,0 @@ -[DEFAULT] -commit = $Format:%H$ -date = $Format:%ci$ -timestamp = $Format:%ct$ -refnames = $Format:%D$ diff --git a/.gitattributes b/.gitattributes deleted file mode 100644 index 0caa8f9f..00000000 --- a/.gitattributes +++ /dev/null @@ -1 +0,0 @@ -diffpy.pdfgui/_version.py export-subst diff --git a/.github/workflows/check-news-item.yml b/.github/workflows/check-news-item.yml new file mode 100644 index 00000000..3982a783 --- /dev/null +++ b/.github/workflows/check-news-item.yml @@ -0,0 +1,12 @@ +name: Check for News + +on: + pull_request_target: + branches: + - main + +jobs: + build: + uses: Billingegroup/release-scripts/.github/workflows/_check-news-item.yml@v0 + with: + project: diffpy.pdfgui diff --git a/.github/workflows/codecov.yml b/.github/workflows/codecov.yml deleted file mode 100644 index 465d42c7..00000000 --- a/.github/workflows/codecov.yml +++ /dev/null @@ -1,62 +0,0 @@ -name: Gather coverage report and upload to codecov - -on: - push: - branches: - - main - release: - types: - - prereleased - - published - workflow_dispatch: - -defaults: - run: - shell: bash -l {0} - -jobs: - coverage: - runs-on: ubuntu-latest - steps: - - name: Check out diffpy.pdfgui - uses: actions/checkout@v4 - - - name: Initialize miniconda - uses: conda-incubator/setup-miniconda@v3 - with: - activate-environment: test - auto-update-conda: true - environment-file: environment.yml - auto-activate-base: false - - - name: Conda config - run: >- - conda config --set always_yes yes - --set changeps1 no - - - name: Install diffpy.pdfgui and requirements - run: | - conda install --file requirements/run.txt - conda install --file requirements/test.txt - python -m pip install -r requirements/pip.txt - python -m pip install . --no-deps - - - name: Install Xvfb - run: sudo apt-get install -y xvfb - - - name: Start Xvfb - run: | - export DISPLAY=:99 - Xvfb :99 -screen 0 1024x768x16 & - - - name: Validate diffpy.pdfgui - run: | - export DISPLAY=:99 - coverage run -m pytest -vv -s - coverage report -m - codecov - - - name: Upload coverage to Codecov - uses: codecov/codecov-action@v4 - env: - CODECOV_TOKEN: ${{ secrets.CODECOV_TOKEN }} diff --git a/.github/workflows/docs.yml b/.github/workflows/docs.yml deleted file mode 100644 index 624a7a66..00000000 --- a/.github/workflows/docs.yml +++ /dev/null @@ -1,48 +0,0 @@ -name: Build and Deploy Documentation - -on: - release: - types: - - published - workflow_dispatch: - -defaults: - run: - shell: bash -l {0} - -jobs: - docs: - runs-on: ubuntu-latest - steps: - - name: Check out diffpy.pdfgui - uses: actions/checkout@v4 - - - name: Initialize miniconda - uses: conda-incubator/setup-miniconda@v3 - with: - activate-environment: build - auto-update-conda: true - environment-file: environment.yml - auto-activate-base: false - - - name: Conda config - run: >- - conda config --set always_yes yes - --set changeps1 no - - - name: Install diffpy.pdfgui and build requirements - run: | - conda install --file requirements/build.txt - conda install --file requirements/run.txt - conda install --file requirements/docs.txt - python -m pip install -r requirements/pip.txt - python -m pip install . --no-deps - - - name: build documents - run: make -C doc html - - - name: Deploy - uses: peaceiris/actions-gh-pages@v4 - with: - github_token: ${{ secrets.GITHUB_TOKEN }} - publish_dir: ./doc/build/html diff --git a/.github/workflows/main.yml b/.github/workflows/main.yml deleted file mode 100644 index 1722ee0f..00000000 --- a/.github/workflows/main.yml +++ /dev/null @@ -1,52 +0,0 @@ -name: Test - -on: - push: - branches: - - main - pull_request: - workflow_dispatch: - -defaults: - run: - shell: bash -l {0} - -jobs: - validate: - runs-on: ubuntu-latest - steps: - - name: Check out diffpy.pdfgui - uses: actions/checkout@v4 - - - name: Initialize miniconda - uses: conda-incubator/setup-miniconda@v3 - with: - activate-environment: test - auto-update-conda: true - environment-file: environment.yml - auto-activate-base: false - - - name: Conda config - run: >- - conda config --set always_yes yes - --set changeps1 no - - - name: Install diffpy.pdfgui and requirements - run: | - conda install --file requirements/run.txt - conda install --file requirements/test.txt - python -m pip install -r requirements/pip.txt - python -m pip install . --no-deps - - - name: Install Xvfb - run: sudo apt-get install -y xvfb - - - name: Start Xvfb - run: | - export DISPLAY=:99 - Xvfb :99 -screen 0 1024x768x16 & - - - name: Validate diffpy.pdfgui - run: | - export DISPLAY=:99 - python -m pytest diff --git a/.github/workflows/matrix-and-codecov-on-merge-to-main.yml b/.github/workflows/matrix-and-codecov-on-merge-to-main.yml new file mode 100644 index 00000000..23dd9d8f --- /dev/null +++ b/.github/workflows/matrix-and-codecov-on-merge-to-main.yml @@ -0,0 +1,21 @@ +name: CI + +on: + push: + branches: + - main + release: + types: + - prereleased + - published + workflow_dispatch: + +jobs: + coverage: + uses: Billingegroup/release-scripts/.github/workflows/_matrix-and-codecov-on-merge-to-main.yml@v0 + with: + project: diffpy.pdfgui + c_extension: false + headless: true + secrets: + CODECOV_TOKEN: ${{ secrets.CODECOV_TOKEN }} diff --git a/.github/workflows/matrix.yml b/.github/workflows/matrix.yml deleted file mode 100644 index c2d3446c..00000000 --- a/.github/workflows/matrix.yml +++ /dev/null @@ -1,73 +0,0 @@ -name: Matrix test - -on: - push: - branches: - - main - workflow_dispatch: - -defaults: - run: - shell: bash -l {0} - -jobs: - test: - name: Python ${{ matrix.python-version }}, OS ${{ matrix.os }} - runs-on: ${{ matrix.os }} - strategy: - matrix: - python-version: ['3.10', '3.11', '3.12'] - os: ["macos-latest", "ubuntu-latest", "windows-latest"] - steps: - - name: check out diffpy.pdfgui - uses: actions/checkout@v4 - - - name: Initialize miniconda - uses: conda-incubator/setup-miniconda@v3 - with: - activate-environment: test - auto-update-conda: true - environment-file: environment.yml - python-version: ${{ matrix.python-version }} - auto-activate-base: false - - - name: Conda config - run: >- - conda config --set always_yes yes - --set changeps1 no - - - name: Install diffpy.pdfgui and requirements - run: | - conda install --file requirements/run.txt - conda install --file requirements/test.txt - python -m pip install -r requirements/pip.txt - python -m pip install . --no-deps - - - name: Install latest diffpy.pdffit2 for Mac - if: runner.os == 'macos-latest' - run: | - conda uninstall diffpy.pdffit2 - brew install gsl - pip install diffpy.pdffit2==1.4.4rc1 - - - name: Install Xvfb - if: runner.os == 'Linux' - run: sudo apt-get install -y xvfb - - - name: Start Xvfb - if: runner.os == 'Linux' - run: | - export DISPLAY=:99 - Xvfb :99 -screen 0 1024x768x16 & - - - name: Validate diffpy.pdfgui - run: | - if [ "$RUNNER_OS" == "Linux" ]; then - export DISPLAY=:99 - fi - python -m pytest - - - name: Display Python and Conda info - run: | - python --version - conda info diff --git a/.github/workflows/publish-docs-on-release.yml b/.github/workflows/publish-docs-on-release.yml new file mode 100644 index 00000000..51215241 --- /dev/null +++ b/.github/workflows/publish-docs-on-release.yml @@ -0,0 +1,14 @@ +name: Build and Deploy Docs + +on: + release: + types: + - published + workflow_dispatch: + +jobs: + docs: + uses: Billingegroup/release-scripts/.github/workflows/_publish-docs-on-release.yml@v0 + with: + project: diffpy.pdfgui + c_extension: false diff --git a/.github/workflows/tests-on-pr.yml b/.github/workflows/tests-on-pr.yml new file mode 100644 index 00000000..a5fb414f --- /dev/null +++ b/.github/workflows/tests-on-pr.yml @@ -0,0 +1,16 @@ +name: Tests on PR + +on: + push: + branches: + - main + pull_request: + workflow_dispatch: + +jobs: + validate: + uses: Billingegroup/release-scripts/.github/workflows/_tests-on-pr.yml@v0 + with: + project: diffpy.pdfgui + c_extension: false + headless: true diff --git a/.pre-commit-config.yaml b/.pre-commit-config.yaml index c4588061..3070e199 100644 --- a/.pre-commit-config.yaml +++ b/.pre-commit-config.yaml @@ -16,7 +16,10 @@ repos: - id: check-yaml - id: end-of-file-fixer - id: trailing-whitespace - exclude: '\.(rst|txt)$' + - id: check-case-conflict + - id: check-merge-conflict + - id: check-toml + - id: check-added-large-files - repo: https://github.com/psf/black rev: 24.4.2 hooks: diff --git a/AUTHORS.rst b/AUTHORS.rst index 99b148ea..739f2f4b 100644 --- a/AUTHORS.rst +++ b/AUTHORS.rst @@ -15,17 +15,17 @@ This code was developed as part of the DiffPy project to create python modules for structure investigations from diffraction data. The main contributors to this package were - Chris Farrow, - Jiwu Liu, - Pavol Juhas, + Chris Farrow, + Jiwu Liu, + Pavol Juhas, Dmitriy Bryndin Other current and former contributors of the DiffPy project include - Simon Billinge, - Chris Farrow, - Emil Bozin, - Wenduo Zhou, + Simon Billinge, + Chris Farrow, + Emil Bozin, + Wenduo Zhou, Peng Tian The DiffPy team is part of the Billinge Group at Columbia University in New York, diff --git a/MANIFEST.in b/MANIFEST.in index 3716e8cb..f1a78eec 100644 --- a/MANIFEST.in +++ b/MANIFEST.in @@ -1,21 +1,12 @@ -recursive-include src * -recursive-include doc * -recursive-exclude * __pycache__ -recursive-exclude * *.py[co] -exclude doc/manual/images/*.pdf -recursive-exclude doc/manual Makefile *.py *.texinfo -recursive-exclude doc/manual *.aux *.cp *.cps *.err *.log *.toc *.vr *.vrs -recursive-include icons *.png *.ico -recursive-exclude icons *.m *.xcf -global-exclude .gitattributes .gitignore .gitarchive.cfg -global-exclude .DS_Store +graft src +graft tests +graft requirements -include AUTHORS.rst -include LICENSE.rst -include README.rst -include requirements.txt +include AUTHORS.rst LICENSE*.rst README.rst -include diffpy.pdfgui/_version.py - -# If including data files in the package, add them like: -# include path/to/data_file +# Exclude all bytecode files and __pycache__ directories +global-exclude *.py[cod] # Exclude all .pyc, .pyo, and .pyd files. +global-exclude .DS_Store # Exclude Mac filesystem artifacts. +global-exclude __pycache__ # Exclude Python cache directories. +global-exclude .git* # Exclude git files and directories. +global-exclude .idea # Exclude PyCharm project settings. diff --git a/README.rst b/README.rst index 3f1a9a10..74ca65ab 100644 --- a/README.rst +++ b/README.rst @@ -15,8 +15,8 @@ .. |Black| image:: https://img.shields.io/badge/code_style-black-black :target: https://github.com/psf/black -.. |CI| image:: https://github.com/diffpy/diffpy.pdfgui/actions/workflows/main.yml/badge.svg - :target: https://github.com/diffpy/diffpy.pdfgui/actions/workflows/main.yml +.. |CI| image:: https://github.com/diffpy/diffpy.pdfgui/actions/workflows/matrix-and-codecov-on-merge-to-main.yml/badge.svg + :target: https://github.com/diffpy/diffpy.pdfgui/actions/workflows/matrix-and-codecov-on-merge-to-main.yml .. |Codecov| image:: https://codecov.io/gh/diffpy/diffpy.pdfgui/branch/main/graph/badge.svg :target: https://codecov.io/gh/diffpy/diffpy.pdfgui @@ -38,11 +38,11 @@ Graphical user interface program for structure refinements to atomic pair distribution function. -For users who do not have the expertise or necessity for command -line analysis, PDFgui is a convenient and easy to use graphical front -end for the PDFfit2 refinement program. It is capable of full-profile -fitting of the atomic pair distribution function (PDF) derived from x-ray -or neutron diffraction data and comes with built in graphical and structure +For users who do not have the expertise or necessity for command +line analysis, PDFgui is a convenient and easy to use graphical front +end for the PDFfit2 refinement program. It is capable of full-profile +fitting of the atomic pair distribution function (PDF) derived from x-ray +or neutron diffraction data and comes with built in graphical and structure visualization capabilities. PDFgui is a friendly interface to the PDFfit2 refinement engine, with many @@ -50,18 +50,18 @@ powerful extensions. To get started, please open the manual from the help menu and follow the tutorial instructions. A detailed description is available in `this paper `_. -For more information about diffpy.pdfgui, please consult our +For more information about diffpy.pdfgui, please consult our `online documentation `_. Citation -------- -If you use diffpy.pdfgui in a scientific publication, we would like you to +If you use diffpy.pdfgui in a scientific publication, we would like you to cite this package as - C L Farrow, P Juhas, J W Liu, D Bryndin, E S Božin, - J Bloch, Th Proffen and S J L Billinge, PDFfit2 and PDFgui: - computer programs for studying nanostructure in crystals, J. Phys.: + C L Farrow, P Juhas, J W Liu, D Bryndin, E S Božin, + J Bloch, Th Proffen and S J L Billinge, PDFfit2 and PDFgui: + computer programs for studying nanostructure in crystals, J. Phys.: Condens. Matter 19 (2007) 335219. doi:10.1088/0953-8984/19/33/335219 Installation @@ -87,31 +87,22 @@ Then, to fully install ``diffpy.pdfgui`` in our active environment, run :: Another option is to use ``pip`` to download and install the latest release from `Python Package Index `_. -To install using ``pip`` into your ``diffpy.pdfgui_env`` environment, we will also have to -install dependencies :: - - pip install -r https://raw.githubusercontent.com/diffpy/diffpy.pdfgui/main/requirements/run.txt - -and then install the package :: +To install using ``pip`` into your ``diffpy.pdfgui_env`` environment, type :: pip install diffpy.pdfgui If you prefer to install from sources, after installing the dependencies, obtain the source archive from -`GitHub `_. Once installed, ``cd`` into your ``diffpy.pdfgui`` -directory and run the following :: +`GitHub `_. Once installed, ``cd`` into your ``diffpy.pdfgui`` directory +and run the following :: pip install . Support and Contribute ---------------------- -`Diffpy user group `_ is the discussion forum for general -questions and discussions about the use of diffpy.pdfgui. Please join the diffpy.pdfgui users community -by joining the Google group. The diffpy.pdfgui project welcomes your expertise and enthusiasm! +`Diffpy user group `_ is the discussion forum for general questions and discussions about the use of diffpy.pdfgui. Please join the diffpy.pdfgui users community by joining the Google group. The diffpy.pdfgui project welcomes your expertise and enthusiasm! -If you see a bug or want to request a feature, please `report it as an issue `_ -and/or `submit a fix as a PR `_. You can also post it to the -`Diffpy user group `_. +If you see a bug or want to request a feature, please `report it as an issue `_ and/or `submit a fix as a PR `_. You can also post it to the `Diffpy user group `_. Feel free to fork the project and contribute. To install diffpy.pdfgui in a development mode, with its sources being directly used by Python @@ -139,5 +130,4 @@ Before contribuing, please read our `Code of Conduct `_ or email Prof. Simon Billinge -at sb2896@columbia.edu. +For more information on diffpy.pdfgui please visit the project `web-page `_ or email Prof. Simon Billinge at sb2896@columbia.edu. diff --git a/devutils/makesdist b/devutils/makesdist deleted file mode 100755 index dccfaa99..00000000 --- a/devutils/makesdist +++ /dev/null @@ -1,60 +0,0 @@ -#!/usr/bin/env python - -"""Create source distribution tar.gz archive, where each file belongs -to a root user and modification time is set to the git commit time. -""" - -import glob -import gzip -import os -import subprocess -import sys -import tarfile - -from setup import FALLBACK_VERSION, versiondata - -BASEDIR = os.path.dirname(os.path.dirname(os.path.realpath(__file__))) -sys.path.insert(0, BASEDIR) - -timestamp = versiondata.getint("DEFAULT", "timestamp") - -vfb = versiondata.get("DEFAULT", "version").split(".post")[0] + ".post0" -emsg = "Invalid FALLBACK_VERSION. Expected %r got %r." -assert vfb == FALLBACK_VERSION, emsg % (vfb, FALLBACK_VERSION) - - -def inform(s): - sys.stdout.write(s) - sys.stdout.flush() - return - - -inform('Run "setup.py sdist --formats=tar" ') -cmd_sdist = [sys.executable] + "setup.py sdist --formats=tar".split() -ec = subprocess.call(cmd_sdist, cwd=BASEDIR, stdout=open(os.devnull, "w")) -if ec: - sys.exit(ec) -inform("[done]\n") - -tarname = max(glob.glob(BASEDIR + "/dist/*.tar"), key=os.path.getmtime) - -tfin = tarfile.open(tarname) -fpout = gzip.GzipFile(tarname + ".gz", "w", mtime=0) -tfout = tarfile.open(fileobj=fpout, mode="w") - - -def fixtarinfo(tinfo): - tinfo.uid = tinfo.gid = 0 - tinfo.uname = tinfo.gname = "root" - tinfo.mtime = timestamp - tinfo.mode &= ~0o022 - return tinfo - - -inform("Filter %s --> %s.gz " % (2 * (os.path.basename(tarname),))) -for ti in tfin: - tfout.addfile(fixtarinfo(ti), tfin.extractfile(ti)) - -tfin.close() -os.remove(tarname) -inform("[done]\n") diff --git a/doc/make.bat b/doc/make.bat index 2be83069..ac53d5bd 100644 --- a/doc/make.bat +++ b/doc/make.bat @@ -1,36 +1,36 @@ -@ECHO OFF - -pushd %~dp0 - -REM Command file for Sphinx documentation - -if "%SPHINXBUILD%" == "" ( - set SPHINXBUILD=sphinx-build -) -set SOURCEDIR=source -set BUILDDIR=build -set SPHINXPROJ=PackagingScientificPython - -if "%1" == "" goto help - -%SPHINXBUILD% >NUL 2>NUL -if errorlevel 9009 ( - echo. - echo.The 'sphinx-build' command was not found. Make sure you have Sphinx - echo.installed, then set the SPHINXBUILD environment variable to point - echo.to the full path of the 'sphinx-build' executable. Alternatively you - echo.may add the Sphinx directory to PATH. - echo. - echo.If you don't have Sphinx installed, grab it from - echo.http://sphinx-doc.org/ - exit /b 1 -) - -%SPHINXBUILD% -M %1 %SOURCEDIR% %BUILDDIR% %SPHINXOPTS% -goto end - -:help -%SPHINXBUILD% -M help %SOURCEDIR% %BUILDDIR% %SPHINXOPTS% - -:end -popd +@ECHO OFF + +pushd %~dp0 + +REM Command file for Sphinx documentation + +if "%SPHINXBUILD%" == "" ( + set SPHINXBUILD=sphinx-build +) +set SOURCEDIR=source +set BUILDDIR=build +set SPHINXPROJ=PackagingScientificPython + +if "%1" == "" goto help + +%SPHINXBUILD% >NUL 2>NUL +if errorlevel 9009 ( + echo. + echo.The 'sphinx-build' command was not found. Make sure you have Sphinx + echo.installed, then set the SPHINXBUILD environment variable to point + echo.to the full path of the 'sphinx-build' executable. Alternatively you + echo.may add the Sphinx directory to PATH. + echo. + echo.If you don't have Sphinx installed, grab it from + echo.http://sphinx-doc.org/ + exit /b 1 +) + +%SPHINXBUILD% -M %1 %SOURCEDIR% %BUILDDIR% %SPHINXOPTS% +goto end + +:help +%SPHINXBUILD% -M help %SOURCEDIR% %BUILDDIR% %SPHINXOPTS% + +:end +popd diff --git a/doc/source/api/diffpy.pdfgui.icons.rst b/doc/source/api/diffpy.pdfgui.icons.rst new file mode 100644 index 00000000..c953a711 --- /dev/null +++ b/doc/source/api/diffpy.pdfgui.icons.rst @@ -0,0 +1,9 @@ +:tocdepth: -1 + +diffpy.pdfgui.icons package +=========================== + +.. automodule:: diffpy.pdfgui.icons + :members: + :undoc-members: + :show-inheritance: diff --git a/doc/source/api/diffpy.pdfgui.rst b/doc/source/api/diffpy.pdfgui.rst index eaf4bd3f..ab800cde 100644 --- a/doc/source/api/diffpy.pdfgui.rst +++ b/doc/source/api/diffpy.pdfgui.rst @@ -14,6 +14,7 @@ Subpackages .. toctree:: :titlesonly: + diffpy.pdfgui.icons diffpy.pdfgui.gui diffpy.pdfgui.applications diffpy.pdfgui.control diff --git a/doc/source/index.rst b/doc/source/index.rst index 08740bd2..6d042abe 100644 --- a/doc/source/index.rst +++ b/doc/source/index.rst @@ -9,11 +9,11 @@ diffpy.pdfgui - GUI for PDF simulation and structure refinement. | Software version |release| | Last updated |today| -For users who do not have the expertise or necessity for command -line analysis, PDFgui is a convenient and easy to use graphical front -end for the PDFfit2 refinement program. It is capable of full-profile -fitting of the atomic pair distribution function (PDF) derived from x-ray -or neutron diffraction data and comes with built in graphical and structure +For users who do not have the expertise or necessity for command +line analysis, PDFgui is a convenient and easy to use graphical front +end for the PDFfit2 refinement program. It is capable of full-profile +fitting of the atomic pair distribution function (PDF) derived from x-ray +or neutron diffraction data and comes with built in graphical and structure visualization capabilities. PDFgui is a friendly interface to the PDFfit2 refinement engine, with many @@ -32,17 +32,17 @@ and do not necessarily reflect the views of the NSF. The main contributors to this package were - Chris Farrow, - Jiwu Liu, - Pavol Juhas, + Chris Farrow, + Jiwu Liu, + Pavol Juhas, Dmitriy Bryndin Other current and former contributors of the DiffPy project include - Simon Billinge, - Chris Farrow, - Emil Bozin, - Wenduo Zhou, + Simon Billinge, + Chris Farrow, + Emil Bozin, + Wenduo Zhou, Peng Tian The DiffPy team is part of the Billinge Group at Columbia University in New York, @@ -55,13 +55,13 @@ https://github.com/diffpy/diffpy.pdfgui/graphs/contributors. Reference ========= -If you use this program for a scientific research that leads to publication, -we ask that you acknowledge use of the program by citing the following paper +If you use this program for a scientific research that leads to publication, +we ask that you acknowledge use of the program by citing the following paper in your publication: - C L Farrow, P Juhas, J W Liu, D Bryndin, E S Božin, - J Bloch, Th Proffen and S J L Billinge, `PDFfit2 and PDFgui: - computer programs for studying nanostructure in crystals `_, + C L Farrow, P Juhas, J W Liu, D Bryndin, E S Božin, + J Bloch, Th Proffen and S J L Billinge, `PDFfit2 and PDFgui: + computer programs for studying nanostructure in crystals `_, J. Phys.: Condens. Matter 19 (2007) 335219. ============ @@ -75,9 +75,9 @@ file included with the distribution. Tutorial ======== -The tutorial for the package can be found here: +The tutorial for the package can be found here: -.. toctree:: +.. toctree:: tutorial diff --git a/pyproject.toml b/pyproject.toml index f1926b11..8f24911f 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -1,10 +1,10 @@ [build-system] -requires = ["setuptools>=62.0", "setuptools-git-versioning<2"] +requires = ["setuptools>=62.0", "setuptools-git-versioning>=2.0"] build-backend = "setuptools.build_meta" [project] name = "diffpy.pdfgui" -dynamic=['version'] +dynamic=['version', 'dependencies'] authors = [ { name="Simon J.L. Billinge group", email="simon.billinge@gmail.com" }, ] @@ -47,9 +47,12 @@ dirty_template = "{tag}" [tool.setuptools.packages.find] where = ["src"] # list of folders that contain the packages (["."] by default) include = ["*"] # package names should match these glob patterns (["*"] by default) -exclude = ["diffpy.pdfgui.tests*"] # exclude packages matching these glob patterns (empty by default) +exclude = [] # exclude packages matching these glob patterns (empty by default) namespaces = false # to disable scanning PEP 420 namespaces (true by default) +[tool.setuptools.dynamic] +dependencies = {file = ["requirements/run.txt"]} + [tool.black] line-length = 115 include = '\.pyi?$' diff --git a/requirements/build.txt b/requirements/build.txt index f72d870d..e69de29b 100644 --- a/requirements/build.txt +++ b/requirements/build.txt @@ -1,2 +0,0 @@ -python -setuptools diff --git a/requirements/run.txt b/requirements/run.txt index a8d863e1..949c77f6 100644 --- a/requirements/run.txt +++ b/requirements/run.txt @@ -1,6 +1,6 @@ -numpy < 2.0.0 # Need to fix deprecations before 2.0.0 compat -wxpython -diffpy.pdffit2 -diffpy.structure -diffpy.utils -matplotlib-base +numpy < 2.0.0 +wxpython +diffpy.pdffit2 +diffpy.structure +diffpy.utils +matplotlib-base diff --git a/requirements/test.txt b/requirements/test.txt index 977a5764..eca1f580 100644 --- a/requirements/test.txt +++ b/requirements/test.txt @@ -1,6 +1,7 @@ flake8 -freezegun pytest +freezegun codecov coverage +pytest-cov pytest-env diff --git a/src/diffpy/pdfgui/__init__.py b/src/diffpy/pdfgui/__init__.py index c12002ca..e4d1d6c0 100644 --- a/src/diffpy/pdfgui/__init__.py +++ b/src/diffpy/pdfgui/__init__.py @@ -1,23 +1,21 @@ #!/usr/bin/env python ############################################################################## # -# diffpy.pdfgui by DANSE Diffraction group -# Simon J. L. Billinge -# (c) 2006 trustees of the Michigan State University. -# All rights reserved. +# (c) 2024 The Trustees of Columbia University in the City of New York. +# All rights reserved. # -# File coded by: Pavol Juhas +# File coded by: Billinge Group members and community contributors. # -# See AUTHORS.txt for a list of people who contributed. -# See LICENSE.txt for license information. +# See GitHub contributions for a more detailed list of contributors. +# https://github.com/diffpy/diffpy.pdfgui/graphs/contributors +# +# See LICENSE.rst for license information. # ############################################################################## -"""Constants: - __version__ -- full version of this PDFgui release -""" - +"""GUI for PDF simulation and structure refinement.""" +# package version from diffpy.pdfgui.version import __version__ # silence the pyflakes syntax checker diff --git a/src/diffpy/pdfgui/tests/__init__.py b/src/diffpy/pdfgui/tests/__init__.py deleted file mode 100644 index beb24343..00000000 --- a/src/diffpy/pdfgui/tests/__init__.py +++ /dev/null @@ -1,80 +0,0 @@ -#!/usr/bin/env python -############################################################################## -# -# diffpy.pdfgui by DANSE Diffraction group -# Simon J. L. Billinge -# (c) 2012-2024 Trustees of the Columbia University -# in the City of New York. All rights reserved. -# -# File coded by: Pavol Juhas -# -# See AUTHORS.txt for a list of people who contributed. -# See LICENSE.txt for license information. -# -############################################################################## - -"""Unit tests for diffpy.pdfgui. -""" - -import unittest - - -def testsuite(pattern=""): - """Create a unit tests suite for diffpy.pdfgui package. - - Parameters - ---------- - pattern : str, optional - Regular expression pattern for selecting test cases. - Select all tests when empty. Ignore the pattern when - any of unit test modules fails to import. - - Returns - ------- - suite : `unittest.TestSuite` - The TestSuite object containing the matching tests. - """ - import re - from importlib.resources import files - from itertools import chain - from os.path import dirname - - loader = unittest.defaultTestLoader - thisdir = str(files(__name__)) - depth = __name__.count(".") + 1 - topdir = thisdir - for i in range(depth): - topdir = dirname(topdir) - suite_all = loader.discover(thisdir, top_level_dir=topdir) - # always filter the suite by pattern to test-cover the selection code. - suite = unittest.TestSuite() - rx = re.compile(pattern) - tsuites = list(chain.from_iterable(suite_all)) - tsok = all(isinstance(ts, unittest.TestSuite) for ts in tsuites) - if not tsok: # pragma: no cover - return suite_all - tcases = chain.from_iterable(tsuites) - for tc in tcases: - tcwords = tc.id().split(".") - shortname = ".".join(tcwords[-3:]) - if rx.search(shortname): - suite.addTest(tc) - # verify all tests are found for an empty pattern. - assert pattern or suite_all.countTestCases() == suite.countTestCases() - return suite - - -def test(): - """Execute all unit tests for the diffpy.pdfgui package. - - Returns - ------- - result : `unittest.TestResult` - """ - suite = testsuite() - runner = unittest.TextTestRunner() - result = runner.run(suite) - return result - - -# End of file diff --git a/src/diffpy/pdfgui/tests/debug.py b/src/diffpy/pdfgui/tests/debug.py deleted file mode 100644 index c26a68d2..00000000 --- a/src/diffpy/pdfgui/tests/debug.py +++ /dev/null @@ -1,36 +0,0 @@ -#!/usr/bin/env python -############################################################################## -# -# (c) 2016 Brookhaven Science Associates, Brookhaven National Laboratory. -# (c) 2024 The Trustees of Columbia University in the City of New York. -# All rights reserved. -# -# File coded by: Billinge Group members and community contributors. -# -# See GitHub contributions for a more detailed list of contributors. -# https://github.com/diffpy/diffpy.pdfgui/graphs/contributors -# -# See LICENSE.rst for license information. -# -############################################################################## - -""" -Convenience module for debugging the unit tests using - -python -m diffpy.pdfgui.tests.debug - -Exceptions raised by failed tests or other errors are not caught. -""" - - -if __name__ == "__main__": - import sys - - from diffpy.pdfgui.tests import testsuite - - pattern = sys.argv[1] if len(sys.argv) > 1 else "" - suite = testsuite(pattern) - suite.debug() - - -# End of file diff --git a/src/diffpy/pdfgui/tests/run.py b/src/diffpy/pdfgui/tests/run.py deleted file mode 100644 index 2184cda6..00000000 --- a/src/diffpy/pdfgui/tests/run.py +++ /dev/null @@ -1,38 +0,0 @@ -#!/usr/bin/env python -############################################################################## -# -# (c) 2012-2024 The Trustees of Columbia University in the City of New York. -# All rights reserved. -# -# File coded by: Billinge Group members and community contributors. -# -# See GitHub contributions for a more detailed list of contributors. -# https://github.com/diffpy/diffpy.pdfgui/graphs/contributors -# -# See LICENSE.rst for license information. -# -############################################################################## - -"""Convenience module for executing all unit tests with - -python -m diffpy.pdfgui.tests.run -""" - - -if __name__ == "__main__": - import sys - - # show warnings by default - if not sys.warnoptions: - import os - import warnings - - warnings.simplefilter("default") - # also affect subprocesses - os.environ["PYTHONWARNINGS"] = "default" - from diffpy.pdfgui.tests import test - - # produce zero exit code for a successful test - sys.exit(not test().wasSuccessful()) - -# End of file diff --git a/src/diffpy/pdfgui/tests/conftest.py b/tests/conftest.py similarity index 100% rename from src/diffpy/pdfgui/tests/conftest.py rename to tests/conftest.py diff --git a/src/diffpy/pdfgui/tests/test_aboutdialog.py b/tests/test_aboutdialog.py similarity index 96% rename from src/diffpy/pdfgui/tests/test_aboutdialog.py rename to tests/test_aboutdialog.py index 44078276..532bd2e8 100644 --- a/src/diffpy/pdfgui/tests/test_aboutdialog.py +++ b/tests/test_aboutdialog.py @@ -20,9 +20,9 @@ import unittest import wx +from testutils import GUITestCase, overridewebbrowser from diffpy.pdfgui.gui import aboutdialog -from diffpy.pdfgui.tests.testutils import GUITestCase, overridewebbrowser # ---------------------------------------------------------------------------- diff --git a/src/diffpy/pdfgui/tests/test_calculation.py b/tests/test_calculation.py similarity index 100% rename from src/diffpy/pdfgui/tests/test_calculation.py rename to tests/test_calculation.py diff --git a/src/diffpy/pdfgui/tests/test_constraint.py b/tests/test_constraint.py similarity index 100% rename from src/diffpy/pdfgui/tests/test_constraint.py rename to tests/test_constraint.py diff --git a/src/diffpy/pdfgui/tests/test_datasetpanels.py b/tests/test_datasetpanels.py similarity index 97% rename from src/diffpy/pdfgui/tests/test_datasetpanels.py rename to tests/test_datasetpanels.py index 8d01dd40..ae83979b 100644 --- a/src/diffpy/pdfgui/tests/test_datasetpanels.py +++ b/tests/test_datasetpanels.py @@ -20,9 +20,9 @@ import unittest import wx +from testutils import GUITestCase, datafile, tooltiptext from diffpy.pdfgui.gui.mainframe import MainFrame -from diffpy.pdfgui.tests.testutils import GUITestCase, datafile, tooltiptext # ---------------------------------------------------------------------------- diff --git a/src/diffpy/pdfgui/tests/test_dopingseriespanel.py b/tests/test_dopingseriespanel.py similarity index 95% rename from src/diffpy/pdfgui/tests/test_dopingseriespanel.py rename to tests/test_dopingseriespanel.py index c678c177..5dd06404 100644 --- a/src/diffpy/pdfgui/tests/test_dopingseriespanel.py +++ b/tests/test_dopingseriespanel.py @@ -20,9 +20,9 @@ import unittest import wx +from testutils import GUITestCase, datafile, overridefiledialog from diffpy.pdfgui.gui.dopingseriespanel import DopingSeriesPanel -from diffpy.pdfgui.tests.testutils import GUITestCase, datafile, overridefiledialog # ---------------------------------------------------------------------------- diff --git a/src/diffpy/pdfgui/tests/test_extendedplotframe.py b/tests/test_extendedplotframe.py similarity index 96% rename from src/diffpy/pdfgui/tests/test_extendedplotframe.py rename to tests/test_extendedplotframe.py index f97ad51a..4c7830bc 100644 --- a/src/diffpy/pdfgui/tests/test_extendedplotframe.py +++ b/tests/test_extendedplotframe.py @@ -21,11 +21,11 @@ import numpy import wx +from testutils import GUITestCase, overridefiledialog from diffpy.pdfgui.control.plotter import Plotter from diffpy.pdfgui.gui import extendedplotframe as epf from diffpy.pdfgui.gui.extendedplotframe import ExtendedPlotFrame -from diffpy.pdfgui.tests.testutils import GUITestCase, overridefiledialog # ---------------------------------------------------------------------------- diff --git a/src/diffpy/pdfgui/tests/test_fitdataset.py b/tests/test_fitdataset.py similarity index 99% rename from src/diffpy/pdfgui/tests/test_fitdataset.py rename to tests/test_fitdataset.py index d8d8aba6..994402cc 100644 --- a/src/diffpy/pdfgui/tests/test_fitdataset.py +++ b/tests/test_fitdataset.py @@ -20,10 +20,10 @@ import unittest import numpy +from testutils import datafile import diffpy.pdfgui.control.fitdataset as fds from diffpy.pdfgui.control.fitdataset import FitDataSet -from diffpy.pdfgui.tests.testutils import datafile # ---------------------------------------------------------------------------- diff --git a/src/diffpy/pdfgui/tests/test_fitstructure.py b/tests/test_fitstructure.py similarity index 99% rename from src/diffpy/pdfgui/tests/test_fitstructure.py rename to tests/test_fitstructure.py index f49caabb..090ed876 100644 --- a/src/diffpy/pdfgui/tests/test_fitstructure.py +++ b/tests/test_fitstructure.py @@ -6,11 +6,12 @@ import unittest +from testutils import datafile + from diffpy.pdfgui.control.constraint import Constraint from diffpy.pdfgui.control.controlerrors import ControlTypeError from diffpy.pdfgui.control.fitstructure import FitStructure from diffpy.pdfgui.control.pdfstructure import PDFStructure -from diffpy.pdfgui.tests.testutils import datafile from diffpy.structure import Structure # ---------------------------------------------------------------------------- diff --git a/src/diffpy/pdfgui/tests/test_insertrowsdialog.py b/tests/test_insertrowsdialog.py similarity index 96% rename from src/diffpy/pdfgui/tests/test_insertrowsdialog.py rename to tests/test_insertrowsdialog.py index 86baea93..7879582c 100644 --- a/src/diffpy/pdfgui/tests/test_insertrowsdialog.py +++ b/tests/test_insertrowsdialog.py @@ -20,9 +20,9 @@ import unittest import wx +from testutils import GUITestCase from diffpy.pdfgui.gui.insertrowsdialog import InsertRowsDialog -from diffpy.pdfgui.tests.testutils import GUITestCase # ---------------------------------------------------------------------------- diff --git a/src/diffpy/pdfgui/tests/test_loadproject.py b/tests/test_loadproject.py similarity index 98% rename from src/diffpy/pdfgui/tests/test_loadproject.py rename to tests/test_loadproject.py index 004d7e14..ac1f0443 100644 --- a/src/diffpy/pdfgui/tests/test_loadproject.py +++ b/tests/test_loadproject.py @@ -19,8 +19,9 @@ import unittest +from testutils import GUITestCase, datafile + from diffpy.pdfgui.control.controlerrors import ControlFileError -from diffpy.pdfgui.tests.testutils import GUITestCase, datafile from diffpy.pdfgui.tui import LoadProject # ---------------------------------------------------------------------------- diff --git a/src/diffpy/pdfgui/tests/test_mainframe.py b/tests/test_mainframe.py similarity index 97% rename from src/diffpy/pdfgui/tests/test_mainframe.py rename to tests/test_mainframe.py index 32922c74..3a177a1f 100644 --- a/src/diffpy/pdfgui/tests/test_mainframe.py +++ b/tests/test_mainframe.py @@ -20,9 +20,9 @@ import unittest import wx +from testutils import GUITestCase from diffpy.pdfgui.gui.mainframe import MainFrame -from diffpy.pdfgui.tests.testutils import GUITestCase # ---------------------------------------------------------------------------- diff --git a/src/diffpy/pdfgui/tests/test_parameter.py b/tests/test_parameter.py similarity index 97% rename from src/diffpy/pdfgui/tests/test_parameter.py rename to tests/test_parameter.py index 6559c42c..b0161a9f 100644 --- a/src/diffpy/pdfgui/tests/test_parameter.py +++ b/tests/test_parameter.py @@ -20,11 +20,11 @@ import unittest import wx +from testutils import GUITestCase, datafile from diffpy.pdfgui.control.controlerrors import ControlKeyError, ControlTypeError from diffpy.pdfgui.control.parameter import Parameter from diffpy.pdfgui.gui.mainframe import MainFrame -from diffpy.pdfgui.tests.testutils import GUITestCase, datafile # ---------------------------------------------------------------------------- diff --git a/src/diffpy/pdfgui/tests/test_parameterspanel.py b/tests/test_parameterspanel.py similarity index 98% rename from src/diffpy/pdfgui/tests/test_parameterspanel.py rename to tests/test_parameterspanel.py index a05574f2..ddb9a81b 100644 --- a/src/diffpy/pdfgui/tests/test_parameterspanel.py +++ b/tests/test_parameterspanel.py @@ -20,10 +20,10 @@ import unittest import wx.grid +from testutils import GUITestCase, clickcell from diffpy.pdfgui.control.parameter import Parameter from diffpy.pdfgui.gui.parameterspanel import ParametersPanel -from diffpy.pdfgui.tests.testutils import GUITestCase, clickcell # ---------------------------------------------------------------------------- diff --git a/src/diffpy/pdfgui/tests/test_pdfdataset.py b/tests/test_pdfdataset.py similarity index 98% rename from src/diffpy/pdfgui/tests/test_pdfdataset.py rename to tests/test_pdfdataset.py index d3172865..be5fe080 100644 --- a/src/diffpy/pdfgui/tests/test_pdfdataset.py +++ b/tests/test_pdfdataset.py @@ -19,8 +19,9 @@ import unittest +from testutils import datafile + from diffpy.pdfgui.control.pdfdataset import PDFDataSet -from diffpy.pdfgui.tests.testutils import datafile ############################################################################## diff --git a/src/diffpy/pdfgui/tests/test_pdfguicontrol.py b/tests/test_pdfguicontrol.py similarity index 100% rename from src/diffpy/pdfgui/tests/test_pdfguicontrol.py rename to tests/test_pdfguicontrol.py diff --git a/src/diffpy/pdfgui/tests/test_pdfstructure.py b/tests/test_pdfstructure.py similarity index 98% rename from src/diffpy/pdfgui/tests/test_pdfstructure.py rename to tests/test_pdfstructure.py index f4506ac8..2753328d 100644 --- a/src/diffpy/pdfgui/tests/test_pdfstructure.py +++ b/tests/test_pdfstructure.py @@ -6,9 +6,10 @@ import unittest +from testutils import datafile + from diffpy.pdfgui.control.controlerrors import ControlFileError, ControlKeyError from diffpy.pdfgui.control.pdfstructure import PDFStructure -from diffpy.pdfgui.tests.testutils import datafile # ---------------------------------------------------------------------------- diff --git a/src/diffpy/pdfgui/tests/test_phaseconfigurepanel.py b/tests/test_phaseconfigurepanel.py similarity index 96% rename from src/diffpy/pdfgui/tests/test_phaseconfigurepanel.py rename to tests/test_phaseconfigurepanel.py index acc01ec6..aae1a27d 100644 --- a/src/diffpy/pdfgui/tests/test_phaseconfigurepanel.py +++ b/tests/test_phaseconfigurepanel.py @@ -20,10 +20,10 @@ import unittest import wx +from testutils import GUITestCase, clickcell, datafile, overrideclipboard, tooltiptext from diffpy.pdfgui.gui.mainframe import MainFrame from diffpy.pdfgui.gui.phaseconfigurepanel import PhaseConfigurePanel -from diffpy.pdfgui.tests.testutils import GUITestCase, clickcell, datafile, overrideclipboard, tooltiptext # ---------------------------------------------------------------------------- diff --git a/src/diffpy/pdfgui/tests/showphasenotebookpanel.py b/tests/test_showphasenotebookpanel.py similarity index 97% rename from src/diffpy/pdfgui/tests/showphasenotebookpanel.py rename to tests/test_showphasenotebookpanel.py index 71c3f0d3..5fec5d5e 100644 --- a/src/diffpy/pdfgui/tests/showphasenotebookpanel.py +++ b/tests/test_showphasenotebookpanel.py @@ -18,9 +18,9 @@ import wx +from testutils import datafile from diffpy.pdfgui.gui.phasenotebookpanel import PhaseNotebookPanel -from diffpy.pdfgui.tests.testutils import datafile from diffpy.pdfgui.tui import LoadProject diff --git a/src/diffpy/pdfgui/tests/test_structureviewer.py b/tests/test_structureviewer.py similarity index 98% rename from src/diffpy/pdfgui/tests/test_structureviewer.py rename to tests/test_structureviewer.py index d9205b63..02602087 100644 --- a/src/diffpy/pdfgui/tests/test_structureviewer.py +++ b/tests/test_structureviewer.py @@ -7,9 +7,10 @@ import os import unittest +from testutils import datafile + from diffpy.pdfgui.control.controlerrors import ControlConfigError from diffpy.pdfgui.control.structureviewer import StructureViewer, getStructureViewer -from diffpy.pdfgui.tests.testutils import datafile ############################################################################## diff --git a/src/diffpy/pdfgui/tests/test_temperatureseriespanel.py b/tests/test_temperatureseriespanel.py similarity index 95% rename from src/diffpy/pdfgui/tests/test_temperatureseriespanel.py rename to tests/test_temperatureseriespanel.py index 5835bff4..02ae7897 100644 --- a/src/diffpy/pdfgui/tests/test_temperatureseriespanel.py +++ b/tests/test_temperatureseriespanel.py @@ -20,9 +20,9 @@ import unittest import wx +from testutils import GUITestCase, datafile, overridefiledialog from diffpy.pdfgui.gui.temperatureseriespanel import TemperatureSeriesPanel -from diffpy.pdfgui.tests.testutils import GUITestCase, datafile, overridefiledialog # ---------------------------------------------------------------------------- diff --git a/tests/test_version.py b/tests/test_version.py new file mode 100644 index 00000000..f7b12e23 --- /dev/null +++ b/tests/test_version.py @@ -0,0 +1,10 @@ +"""Unit tests for __version__.py +""" + +import diffpy.pdfgui + + +def test_package_version(): + """Ensure the package version is defined and not set to the initial placeholder.""" + assert hasattr(diffpy.pdfgui, "__version__") + assert diffpy.pdfgui.__version__ != "0.0.0" diff --git a/src/diffpy/pdfgui/tests/testdata/300K.gr b/tests/testdata/300K.gr similarity index 100% rename from src/diffpy/pdfgui/tests/testdata/300K.gr rename to tests/testdata/300K.gr diff --git a/src/diffpy/pdfgui/tests/testdata/550K.gr b/tests/testdata/550K.gr similarity index 100% rename from src/diffpy/pdfgui/tests/testdata/550K.gr rename to tests/testdata/550K.gr diff --git a/src/diffpy/pdfgui/tests/testdata/CdSe_bulk_wur.stru b/tests/testdata/CdSe_bulk_wur.stru similarity index 100% rename from src/diffpy/pdfgui/tests/testdata/CdSe_bulk_wur.stru rename to tests/testdata/CdSe_bulk_wur.stru diff --git a/src/diffpy/pdfgui/tests/testdata/LaMnO3.stru b/tests/testdata/LaMnO3.stru similarity index 100% rename from src/diffpy/pdfgui/tests/testdata/LaMnO3.stru rename to tests/testdata/LaMnO3.stru diff --git a/src/diffpy/pdfgui/tests/testdata/Ni.dat b/tests/testdata/Ni.dat similarity index 100% rename from src/diffpy/pdfgui/tests/testdata/Ni.dat rename to tests/testdata/Ni.dat diff --git a/src/diffpy/pdfgui/tests/testdata/Ni.stru b/tests/testdata/Ni.stru similarity index 100% rename from src/diffpy/pdfgui/tests/testdata/Ni.stru rename to tests/testdata/Ni.stru diff --git a/src/diffpy/pdfgui/tests/testdata/Ni_2-8.chi.gr b/tests/testdata/Ni_2-8.chi.gr similarity index 100% rename from src/diffpy/pdfgui/tests/testdata/Ni_2-8.chi.gr rename to tests/testdata/Ni_2-8.chi.gr diff --git a/src/diffpy/pdfgui/tests/testdata/lcmo.ddp b/tests/testdata/lcmo.ddp similarity index 100% rename from src/diffpy/pdfgui/tests/testdata/lcmo.ddp rename to tests/testdata/lcmo.ddp diff --git a/src/diffpy/pdfgui/tests/testdata/lcmo_00.gr b/tests/testdata/lcmo_00.gr similarity index 100% rename from src/diffpy/pdfgui/tests/testdata/lcmo_00.gr rename to tests/testdata/lcmo_00.gr diff --git a/src/diffpy/pdfgui/tests/testdata/lcmo_20.gr b/tests/testdata/lcmo_20.gr similarity index 100% rename from src/diffpy/pdfgui/tests/testdata/lcmo_20.gr rename to tests/testdata/lcmo_20.gr diff --git a/src/diffpy/pdfgui/tests/testdata/lcmo_full.ddp b/tests/testdata/lcmo_full.ddp similarity index 100% rename from src/diffpy/pdfgui/tests/testdata/lcmo_full.ddp rename to tests/testdata/lcmo_full.ddp diff --git a/src/diffpy/pdfgui/tests/testdata/ni.ddp b/tests/testdata/ni.ddp similarity index 100% rename from src/diffpy/pdfgui/tests/testdata/ni.ddp rename to tests/testdata/ni.ddp diff --git a/src/diffpy/pdfgui/tests/testutils.py b/tests/testutils.py similarity index 98% rename from src/diffpy/pdfgui/tests/testutils.py rename to tests/testutils.py index bf0e832f..6a887686 100644 --- a/src/diffpy/pdfgui/tests/testutils.py +++ b/tests/testutils.py @@ -29,10 +29,7 @@ def datafile(filename): - from importlib.resources import files - - rv = str(files(__name__).joinpath("testdata", filename)) - return rv + return "tests/testdata/" + filename @contextmanager From 3975fd5d6ef22f0f3f23795bef02458427d5d177 Mon Sep 17 00:00:00 2001 From: Tieqiong <123656525+Tieqiong@users.noreply.github.com> Date: Mon, 30 Sep 2024 13:53:44 -0400 Subject: [PATCH 028/102] remove six usage (#187) --- src/diffpy/pdfgui/control/calculation.py | 5 +- src/diffpy/pdfgui/control/fitdataset.py | 6 +- src/diffpy/pdfgui/control/fitting.py | 9 ++- src/diffpy/pdfgui/control/organizer.py | 16 ++--- src/diffpy/pdfgui/control/parameter.py | 4 +- src/diffpy/pdfgui/control/pdfguicontrol.py | 18 ++--- src/diffpy/pdfgui/gui/adddatapanel.py | 4 +- src/diffpy/pdfgui/gui/addphasepanel.py | 4 +- src/diffpy/pdfgui/gui/errorreportdialog.py | 2 +- src/diffpy/pdfgui/gui/fittree.py | 5 +- src/diffpy/pdfgui/gui/mainframe.py | 13 ++-- src/diffpy/pdfgui/utils.py | 78 ++-------------------- 12 files changed, 50 insertions(+), 114 deletions(-) diff --git a/src/diffpy/pdfgui/control/calculation.py b/src/diffpy/pdfgui/control/calculation.py index 13819b81..ec6928f9 100644 --- a/src/diffpy/pdfgui/control/calculation.py +++ b/src/diffpy/pdfgui/control/calculation.py @@ -18,10 +18,11 @@ import copy import math +import pickle from diffpy.pdfgui.control.controlerrors import ControlConfigError, ControlKeyError, ControlValueError from diffpy.pdfgui.control.pdfcomponent import PDFComponent -from diffpy.pdfgui.utils import pickle_loads, safeCPickleDumps +from diffpy.pdfgui.utils import safeCPickleDumps class Calculation(PDFComponent): @@ -253,7 +254,7 @@ def load(self, z, subpath): returns a tree of internal hierachy """ - config = pickle_loads(z.read(subpath + "config")) + config = pickle.loads(z.read(subpath + "config"), encoding="latin1") self.rmin = config["rmin"] self.rstep = config["rstep"] self.rmax = config["rmax"] diff --git a/src/diffpy/pdfgui/control/fitdataset.py b/src/diffpy/pdfgui/control/fitdataset.py index eb3d6a80..45a0e8e1 100644 --- a/src/diffpy/pdfgui/control/fitdataset.py +++ b/src/diffpy/pdfgui/control/fitdataset.py @@ -461,7 +461,9 @@ def load(self, z, subpath): z -- zipped project file subpath -- path to its own storage within project file """ - from diffpy.pdfgui.utils import asunicode, pickle_loads + import pickle + + from diffpy.pdfgui.utils import asunicode self.clear() subs = subpath.split("/") @@ -471,7 +473,7 @@ def load(self, z, subpath): self.readObsStr(obsdata) # data from calculation - content = pickle_loads(z.read(subpath + "calc")) + content = pickle.loads(z.read(subpath + "calc"), encoding="latin1") for item in FitDataSet.persistentItems: # skip items which are not in the project file if item not in content: diff --git a/src/diffpy/pdfgui/control/fitting.py b/src/diffpy/pdfgui/control/fitting.py index 0d56df89..0c534c8f 100644 --- a/src/diffpy/pdfgui/control/fitting.py +++ b/src/diffpy/pdfgui/control/fitting.py @@ -15,12 +15,13 @@ from __future__ import print_function +import pickle import threading import time from diffpy.pdfgui.control.controlerrors import ControlError, ControlStatusError, ControlValueError from diffpy.pdfgui.control.organizer import Organizer -from diffpy.pdfgui.utils import pickle_loads, safeCPickleDumps +from diffpy.pdfgui.utils import safeCPickleDumps # helper routines to deal with PDFfit2 exceptions @@ -210,9 +211,11 @@ def load(self, z, subpath): self.parameters = CtrlUnpickler.loads(z.read(subpath + "parameters")) if "steps" in rootDict: - self.itemIndex, self.dataNameDict, self.snapshots = pickle_loads(z.read(subpath + "steps")) + self.itemIndex, self.dataNameDict, self.snapshots = pickle.loads( + z.read(subpath + "steps"), encoding="latin1" + ) if "result" in rootDict: - self.rw, self.res = pickle_loads(z.read(subpath + "result")) + self.rw, self.res = pickle.loads(z.read(subpath + "result"), encoding="latin1") return Organizer.load(self, z, subpath) diff --git a/src/diffpy/pdfgui/control/organizer.py b/src/diffpy/pdfgui/control/organizer.py index e5c74d37..d44dfb41 100644 --- a/src/diffpy/pdfgui/control/organizer.py +++ b/src/diffpy/pdfgui/control/organizer.py @@ -160,25 +160,25 @@ def load(self, z, subpath): returns a tree of internal hierachy """ # subpath = projName/myName/ - from diffpy.pdfgui.utils import unquote_plain + from urllib.parse import unquote_plus subs = subpath.split("/") rootDict = z.fileTree[subs[0]][subs[1]] if "structure" in rootDict: for strucName in rootDict["structure"].keys(): - struc = FitStructure(unquote_plain(strucName)) + struc = FitStructure(unquote_plus(strucName)) struc.load(z, subpath + "structure/" + strucName + "/") self.add(struc) if "dataset" in rootDict: for datasetName in rootDict["dataset"].keys(): - dataset = FitDataSet(unquote_plain(datasetName)) + dataset = FitDataSet(unquote_plus(datasetName)) dataset.load(z, subpath + "dataset/" + datasetName + "/") self.add(dataset) if "calculation" in rootDict: for calcName in rootDict["calculation"].keys(): - calc = Calculation(unquote_plain(calcName)) + calc = Calculation(unquote_plus(calcName)) calc.load(z, subpath + "calculation/" + calcName + "/") self.add(calc) @@ -193,14 +193,14 @@ def save(self, z, subpath): subpath -- path to its own storage within project file """ # strucs and datasets - from diffpy.pdfgui.utils import quote_plain + from urllib.parse import quote_plus for struc in self.strucs: - struc.save(z, subpath + "structure/" + quote_plain(struc.name) + "/") + struc.save(z, subpath + "structure/" + quote_plus(struc.name) + "/") for dataset in self.datasets: - dataset.save(z, subpath + "dataset/" + quote_plain(dataset.name) + "/") + dataset.save(z, subpath + "dataset/" + quote_plus(dataset.name) + "/") for calc in self.calcs: - calc.save(z, subpath + "calculation/" + quote_plain(calc.name) + "/") + calc.save(z, subpath + "calculation/" + quote_plus(calc.name) + "/") return def copy(self, other=None): diff --git a/src/diffpy/pdfgui/control/parameter.py b/src/diffpy/pdfgui/control/parameter.py index cf8bbe94..06e89b02 100644 --- a/src/diffpy/pdfgui/control/parameter.py +++ b/src/diffpy/pdfgui/control/parameter.py @@ -17,8 +17,6 @@ To be stored in Fitting.parameters { idx : parameter } dictionary """ -import six - from diffpy.pdfgui.control.controlerrors import ( ControlError, ControlKeyError, @@ -79,7 +77,7 @@ def setInitial(self, initial): if isinstance(initial, Fitting): self.__initial = "=" + initial.name self.__fitrepr = repr(initial) - elif isinstance(initial, six.string_types) and initial[:1] == "=": + elif isinstance(initial, str) and initial[:1] == "=": self.__initial = initial self.__findLinkedFitting() else: diff --git a/src/diffpy/pdfgui/control/pdfguicontrol.py b/src/diffpy/pdfgui/control/pdfguicontrol.py index f7d480f5..87f3b39d 100644 --- a/src/diffpy/pdfgui/control/pdfguicontrol.py +++ b/src/diffpy/pdfgui/control/pdfguicontrol.py @@ -15,13 +15,13 @@ from __future__ import print_function +import io import os +import pickle import sys import threading import time - -import six -import six.moves.cPickle as pickle +from urllib.parse import quote_plus from diffpy.pdfgui.control.calculation import Calculation from diffpy.pdfgui.control.controlerrors import ControlError, ControlFileError, ControlTypeError @@ -30,7 +30,7 @@ from diffpy.pdfgui.control.fitting import Fitting from diffpy.pdfgui.control.organizer import Organizer from diffpy.pdfgui.control.pdflist import PDFList -from diffpy.pdfgui.utils import asunicode, quote_plain +from diffpy.pdfgui.utils import asunicode class PDFGuiControl: @@ -395,7 +395,7 @@ def _nameParser(namelist): continue fit = Fitting(name) # fitting name stored in rootDict should be quoted - rdname = quote_plain(name) + rdname = quote_plus(name) # but let's also handle old project files if rdname not in rootDict: rdname = name @@ -450,7 +450,7 @@ def save(self, projfile=None): # fits also contain calculations for fit in self.fits: name = fit.name - fit.save(z, projName + "/" + quote_plain(fit.name) + "/") + fit.save(z, projName + "/" + quote_plus(fit.name) + "/") fitnames.append(name) if self.journal: z.writestr(projName + "/journal", asunicode(self.journal)) @@ -516,7 +516,7 @@ def redirectStdout(self): from diffpy.pdffit2 import output, redirect_stdout if output.stdout is sys.stdout: - redirect_stdout(six.StringIO()) + redirect_stdout(io.StringIO()) return def getEngineOutput(self): @@ -525,7 +525,7 @@ def getEngineOutput(self): txt = output.stdout.getvalue() output.stdout.close() - redirect_stdout(six.StringIO()) + redirect_stdout(io.StringIO()) return txt @@ -571,7 +571,7 @@ def loads(s): missedModule = str(err).split(" ")[-1] if missedModule.find("pdfgui.control") == -1: raise err - f = six.StringIO(s) + f = io.StringIO(s) unpickler = pickle.Unpickler(f) unpickler.find_global = _find_global return unpickler.load() diff --git a/src/diffpy/pdfgui/gui/adddatapanel.py b/src/diffpy/pdfgui/gui/adddatapanel.py index 15cb48ca..6e9ff4ae 100644 --- a/src/diffpy/pdfgui/gui/adddatapanel.py +++ b/src/diffpy/pdfgui/gui/adddatapanel.py @@ -106,7 +106,7 @@ def readConfiguration(self): if remember: if self.cP.has_option("DATASET", "last"): - self.fullpath = self.cP.getquoted("DATASET", "last") + self.fullpath = self.cP.get("DATASET", "last") import os.path if not os.path.exists(self.fullpath): @@ -119,7 +119,7 @@ def updateConfiguration(self): """Update the configuration for the 'DATASET'.""" if not self.cP.has_section("DATASET"): self.cP.add_section("DATASET") - self.cP.setquoted("DATASET", "last", self.fullpath) + self.cP.set("DATASET", "last", self.fullpath) return # EVENT CODE #### diff --git a/src/diffpy/pdfgui/gui/addphasepanel.py b/src/diffpy/pdfgui/gui/addphasepanel.py index cc8bbdd3..20e6cce6 100644 --- a/src/diffpy/pdfgui/gui/addphasepanel.py +++ b/src/diffpy/pdfgui/gui/addphasepanel.py @@ -128,7 +128,7 @@ def readConfiguration(self): if remember: if self.cP.has_option("PHASE", "last"): - self.fullpath = self.cP.getquoted("PHASE", "last") + self.fullpath = self.cP.get("PHASE", "last") import os.path if not os.path.exists(self.fullpath): @@ -141,7 +141,7 @@ def updateConfiguration(self): """Update the configuration for the 'DATASET'.""" if not self.cP.has_section("PHASE"): self.cP.add_section("PHASE") - self.cP.setquoted("PHASE", "last", self.fullpath) + self.cP.set("PHASE", "last", self.fullpath) return # EVENT CODE #### diff --git a/src/diffpy/pdfgui/gui/errorreportdialog.py b/src/diffpy/pdfgui/gui/errorreportdialog.py index 308954c0..1eea082e 100644 --- a/src/diffpy/pdfgui/gui/errorreportdialog.py +++ b/src/diffpy/pdfgui/gui/errorreportdialog.py @@ -151,7 +151,7 @@ def onGoogle(self, event): # wxGlade: ErrorReportDialog. Search for path-independent module and function names and for error message extracted from exception traceback. """ - from six.moves.urllib.parse import quote_plus + from urllib.parse import quote_plus traceback = self.text_ctrl_log.GetValue() terms = _extractSearchTerms(traceback) diff --git a/src/diffpy/pdfgui/gui/fittree.py b/src/diffpy/pdfgui/gui/fittree.py index 250656e3..afd0fcc8 100644 --- a/src/diffpy/pdfgui/gui/fittree.py +++ b/src/diffpy/pdfgui/gui/fittree.py @@ -23,6 +23,7 @@ """ import base64 +import pickle import re import wx @@ -31,7 +32,7 @@ from diffpy.pdfgui.control.fitting import Fitting from diffpy.pdfgui.gui.pdfguiglobals import iconpath from diffpy.pdfgui.gui.wxextensions import wx12 -from diffpy.pdfgui.utils import pickle_loads, safeCPickleDumps +from diffpy.pdfgui.utils import safeCPickleDumps class FitTree(wx12.TreeCtrl): @@ -610,7 +611,7 @@ def GetClipboard(self): if cdatabytes[:16] == "pdfgui_cliboard=".encode(): cdatabytes = cdatabytes[16:] - cdata = pickle_loads(cdatabytes) + cdata = pickle.loads(cdatabytes, encoding="latin1") except Exception: pass return cdata diff --git a/src/diffpy/pdfgui/gui/mainframe.py b/src/diffpy/pdfgui/gui/mainframe.py index bbe63bca..1e96261a 100644 --- a/src/diffpy/pdfgui/gui/mainframe.py +++ b/src/diffpy/pdfgui/gui/mainframe.py @@ -18,6 +18,7 @@ """This module contains the main window of PDFgui.""" import os.path +from configparser import ConfigParser import wx import wx.aui @@ -48,7 +49,6 @@ from diffpy.pdfgui.gui.temperatureseriespanel import TemperatureSeriesPanel from diffpy.pdfgui.gui.welcomepanel import WelcomePanel from diffpy.pdfgui.gui.wxextensions import wx12 -from diffpy.pdfgui.utils import QuotedConfigParser (PDFCustomEvent, EVT_PDFCUSTOM) = wx.lib.newevent.NewEvent() @@ -300,9 +300,9 @@ def __customProperties(self): self.runningDict = {} # The configuration parser for getting configuration data. - # self.cP = QuotedConfigParser() + # self.cP = Configparser() # Long try this to avoid DuplicateSectionError and ParsingError - self.cP = QuotedConfigParser(strict=False, allow_no_value=True) + self.cP = ConfigParser(strict=False, allow_no_value=True, interpolation=None) # Set the program mode self.mode = "fitting" @@ -984,7 +984,7 @@ def loadConfiguration(self): self.cP.read(localpath) for i in range(pdfguiglobals.MAXMRU, 0, -1): if self.cP.has_option("MRU", str(i)): - filename = self.cP.getquoted("MRU", str(i)) + filename = self.cP.get("MRU", str(i)) if filename: self.fileHistory.AddFileToHistory(filename) @@ -1029,7 +1029,7 @@ def updateConfiguration(self): for i in range(self.fileHistory.GetCount()): item = self.fileHistory.GetHistoryFile(i) - self.cP.setquoted("MRU", str(i + 1), item) + self.cP.set("MRU", str(i + 1), item) # Window size if not self.cP.has_section("SIZE"): @@ -2522,8 +2522,7 @@ def onSaveCalc(self, event): def onDocumentation(self, event): """Show information about the documentation.""" import webbrowser - - from six.moves.urllib.request import pathname2url + from urllib.request import pathname2url url = "file://" + pathname2url(docMainFile) webbrowser.open(url) diff --git a/src/diffpy/pdfgui/utils.py b/src/diffpy/pdfgui/utils.py index 4a052a8e..e53a4c68 100644 --- a/src/diffpy/pdfgui/utils.py +++ b/src/diffpy/pdfgui/utils.py @@ -19,14 +19,6 @@ """ -import six -import six.moves.cPickle as pickle -from six.moves.configparser import RawConfigParser - -# protocol=2 keep project files compatible with Python 2 -# PDFGUI_PICKLE_PROTOCOL = 2 - - def numericStringSort(lst): """Sort list of strings inplace according to general numeric value. Each string gets split to string and integer segments to create keys @@ -47,18 +39,6 @@ def numericStringSort(lst): return -def pickle_loads(sdata, encoding="latin1"): - """Mimic interface of Python 3 pickle.loads. - - Using encoding='latin1' is required for unpickling NumPy arrays and - instances of datetime, date and time pickled by Python 2. - - Return the reconstructed object hierarchy. - """ - rv = pickle.loads(sdata, encoding=encoding) if six.PY3 else pickle.loads(sdata) - return rv - - def safeCPickleDumps(obj): """Get pickle representation of an object possibly containing NaN or Inf. By default it uses pickle.HIGHEST_PROTOCOL, but falls back to ASCII @@ -68,6 +48,9 @@ def safeCPickleDumps(obj): Return pickle string. """ + + import pickle + ascii_protocol = 0 try: s = pickle.dumps(obj, pickle.HIGHEST_PROTOCOL) @@ -76,61 +59,10 @@ def safeCPickleDumps(obj): return s -# This should be unnecessary in Python 3 -# TODO - replace getquoted/setquoted with get/set after dropping Python 2 - - -class QuotedConfigParser(RawConfigParser): - def getquoted(self, section, option): - """Retrieve option value previously set with setquoted. - - This allows to work with unicode strings. - """ - vq = self.get(section, option) - rv = vq.decode("utf-8") if six.PY2 else vq - return rv - - def setquoted(self, section, option, value): - """Set option to a value encoded with urllib.quote. - - This allows to store and write out unicode strings. - Use getquoted to recover the decoded value. - """ - vq = value.encode("utf-8") if six.PY2 else value - return self.set(section, option, vq) - - -# class QuotedConfigParser - - -def quote_plain(s): - """Return a possibly Unicode string quoted as plain ASCII. - - The returned value is suitable as a path component in the - project file format. - """ - from six.moves.urllib.parse import quote_plus - - rv = quote_plus(asunicode(s).encode("utf-8")) - return rv - - -def unquote_plain(s): - """Unquote string previously encoded with quote_plain.""" - from six.moves.urllib.parse import unquote_plus - - u = unquote_plus(s) - rv = asunicode(u) - return rv - - def asunicode(s): - """Convert string or bytes object to a text type. - - This is `unicode` in Python 2 and `str` in Python 3. - """ + """Convert string or bytes object to a text type.""" rv = s - if not isinstance(s, six.text_type): + if not isinstance(s, str): rv = s.decode("utf-8") return rv From 1f0b9a31e8be04bfa5f115fc7684b9fadd019943 Mon Sep 17 00:00:00 2001 From: Sangjoon Bob Lee Date: Mon, 30 Sep 2024 17:42:30 -0400 Subject: [PATCH 029/102] Remove numpy < 2.0 pinning (#214) * Remove numpy pinning * Add copy none * Add news --- news/numpy.rst | 23 +++++++++++++++++++++++ requirements/run.txt | 2 +- src/diffpy/pdfgui/control/fitdataset.py | 6 +++--- 3 files changed, 27 insertions(+), 4 deletions(-) create mode 100644 news/numpy.rst diff --git a/news/numpy.rst b/news/numpy.rst new file mode 100644 index 00000000..8cab0e07 --- /dev/null +++ b/news/numpy.rst @@ -0,0 +1,23 @@ +**Added:** + +* numpy >= 2.0 support + +**Changed:** + +* + +**Deprecated:** + +* + +**Removed:** + +* + +**Fixed:** + +* + +**Security:** + +* diff --git a/requirements/run.txt b/requirements/run.txt index 949c77f6..5b4d7ebd 100644 --- a/requirements/run.txt +++ b/requirements/run.txt @@ -1,4 +1,4 @@ -numpy < 2.0.0 +numpy wxpython diffpy.pdffit2 diffpy.structure diff --git a/src/diffpy/pdfgui/control/fitdataset.py b/src/diffpy/pdfgui/control/fitdataset.py index 45a0e8e1..c6c8e931 100644 --- a/src/diffpy/pdfgui/control/fitdataset.py +++ b/src/diffpy/pdfgui/control/fitdataset.py @@ -785,10 +785,10 @@ def grid_interpolation(x0, y0, x1, youtleft=0.0, youtright=0.0): Return numpy.array of interpolated y1 values. """ - x0 = numpy.array(x0, copy=False, dtype=float) - y0 = numpy.array(y0, copy=False, dtype=float) + x0 = numpy.asarray(x0, copy=None, dtype=float) + y0 = numpy.asarray(y0, copy=None, dtype=float) n0 = len(x0) - x1 = numpy.array(x1, copy=False, dtype=float) + x1 = numpy.asarray(x1, copy=None, dtype=float) n1 = len(x1) y1 = youtright * numpy.ones(n1, dtype=float) if n0: From a75f3475f2a6dacfd28f5469ae96f68e3c5fc5df Mon Sep 17 00:00:00 2001 From: Sangjoon Bob Lee Date: Tue, 1 Oct 2024 09:59:01 -0400 Subject: [PATCH 030/102] Fix plotting warnings in Pytest, add news for removal of six support (#215) * Add news and fix warnings * Add back original file content --- news/six.rst | 23 ++++++++++++++++++++++ news/warning.rst | 23 ++++++++++++++++++++++ src/diffpy/pdfgui/gui/extendedplotframe.py | 7 ++++--- 3 files changed, 50 insertions(+), 3 deletions(-) create mode 100644 news/six.rst create mode 100644 news/warning.rst diff --git a/news/six.rst b/news/six.rst new file mode 100644 index 00000000..9f5136ce --- /dev/null +++ b/news/six.rst @@ -0,0 +1,23 @@ +**Added:** + +* + +**Changed:** + +* + +**Deprecated:** + +* + +**Removed:** + +* six dependency in run.txt + +**Fixed:** + +* + +**Security:** + +* diff --git a/news/warning.rst b/news/warning.rst new file mode 100644 index 00000000..06065114 --- /dev/null +++ b/news/warning.rst @@ -0,0 +1,23 @@ +**Added:** + +* + +**Changed:** + +* + +**Deprecated:** + +* + +**Removed:** + +* + +**Fixed:** + +* two warnings with (1) linestyle redundantly defined and (2) no artists with labels found to put in legend + +**Security:** + +* diff --git a/src/diffpy/pdfgui/gui/extendedplotframe.py b/src/diffpy/pdfgui/gui/extendedplotframe.py index bdc65f23..b9962451 100644 --- a/src/diffpy/pdfgui/gui/extendedplotframe.py +++ b/src/diffpy/pdfgui/gui/extendedplotframe.py @@ -182,9 +182,10 @@ def insertCurve(self, xData, yData, style): style -- the way curve should be plotted return: internal reference to the newly added curve """ - stylestr, properties = self.__translateStyles(style) - curveRef = self.subplot.plot(xData, yData, stylestr, **properties)[0] - self.subplot.legend(**legendBoxProperties()) + _, properties = self.__translateStyles(style) + curveRef = self.subplot.plot(xData, yData, **properties)[0] + if "legend" in style: + self.subplot.legend(**legendBoxProperties()) try: self.datalims[curveRef] = (min(xData), max(xData), min(yData), max(yData)) except ValueError: From abaf8d5d29a14fc4b7c7f9088c13c26295b7193c Mon Sep 17 00:00:00 2001 From: Sangjoon Bob Lee Date: Wed, 2 Oct 2024 13:32:20 -0400 Subject: [PATCH 031/102] Remove conda-recipe folder (#221) * Remove conda-recipe * Add news for conda-recipe removal --- conda-recipe/bld.bat | 17 ------- conda-recipe/build.sh | 8 --- conda-recipe/conda_build_config.yaml | 7 --- conda-recipe/dont_run.py | 5 -- conda-recipe/expandpdfguibase.py | 16 ------ conda-recipe/menu-windows.json | 25 ---------- conda-recipe/meta.suppress_yaml | 71 --------------------------- conda-recipe/pdfgui.ico | Bin 22382 -> 0 bytes conda-recipe/pdfgui_64x64.png | Bin 8944 -> 0 bytes news/conda-recipe.rst | 23 +++++++++ 10 files changed, 23 insertions(+), 149 deletions(-) delete mode 100644 conda-recipe/bld.bat delete mode 100644 conda-recipe/build.sh delete mode 100644 conda-recipe/conda_build_config.yaml delete mode 100644 conda-recipe/dont_run.py delete mode 100644 conda-recipe/expandpdfguibase.py delete mode 100644 conda-recipe/menu-windows.json delete mode 100644 conda-recipe/meta.suppress_yaml delete mode 100644 conda-recipe/pdfgui.ico delete mode 100644 conda-recipe/pdfgui_64x64.png create mode 100644 news/conda-recipe.rst diff --git a/conda-recipe/bld.bat b/conda-recipe/bld.bat deleted file mode 100644 index 65bb32b3..00000000 --- a/conda-recipe/bld.bat +++ /dev/null @@ -1,17 +0,0 @@ -%PYTHON% -m easy_install --no-deps . -if errorlevel 1 exit 1 - -:: Add more build steps here, if they are necessary. - -set MENU_DIR=%PREFIX%\Menu -if not exist (%MENU_DIR%) mkdir %MENU_DIR% - -cd %RECIPE_DIR% -%PYTHON% expandpdfguibase.py menu-windows.json > %MENU_DIR%\menu-windows.json -if errorlevel 1 exit 1 - -copy pdfgui.ico %MENU_DIR%\ -if errorlevel 1 exit 1 - -:: See http://docs.continuum.io/conda/build.html -:: for a list of environment variables that are set during the build process. diff --git a/conda-recipe/build.sh b/conda-recipe/build.sh deleted file mode 100644 index 1f9526d3..00000000 --- a/conda-recipe/build.sh +++ /dev/null @@ -1,8 +0,0 @@ -#!/bin/bash - -$PYTHON -m easy_install --no-deps . - -# Add more build steps here, if they are necessary. - -# See http://docs.continuum.io/conda/build.html -# for a list of environment variables that are set during the build process. diff --git a/conda-recipe/conda_build_config.yaml b/conda-recipe/conda_build_config.yaml deleted file mode 100644 index c933d898..00000000 --- a/conda-recipe/conda_build_config.yaml +++ /dev/null @@ -1,7 +0,0 @@ -python: - - 3.11 - - 3.10 - - 3.9 - - 3.8 - - 3.7 - - 2.7 diff --git a/conda-recipe/dont_run.py b/conda-recipe/dont_run.py deleted file mode 100644 index a2a69494..00000000 --- a/conda-recipe/dont_run.py +++ /dev/null @@ -1,5 +0,0 @@ -#!/usr/bin/env python - -import diffpy.pdfgui.tests - -assert diffpy.pdfgui.tests.testdeps().wasSuccessful() diff --git a/conda-recipe/expandpdfguibase.py b/conda-recipe/expandpdfguibase.py deleted file mode 100644 index 84381557..00000000 --- a/conda-recipe/expandpdfguibase.py +++ /dev/null @@ -1,16 +0,0 @@ -#!/usr/bin/env python - -import sys - -from pkg_resources import Requirement, resource_filename - -pkg = Requirement.parse("diffpy.pdfgui") -PDFGUIPATH = resource_filename(pkg, "") -assert PDFGUIPATH.lower().startswith(sys.prefix.lower()) -PDFGUIBASE = PDFGUIPATH[len(sys.prefix) :].replace("\\", "/").strip("/") - -if __name__ == "__main__": - with open(sys.argv[1]) as fp: - content = fp.read() - output = content.replace("@PDFGUIBASE@", PDFGUIBASE) - sys.stdout.write(output) diff --git a/conda-recipe/menu-windows.json b/conda-recipe/menu-windows.json deleted file mode 100644 index d2cea178..00000000 --- a/conda-recipe/menu-windows.json +++ /dev/null @@ -1,25 +0,0 @@ -{ - "menu_name" : "DiffPy", - "menu_items" : - [ - { - "name" : "PDFgui", - "pywscript" : "${PYTHON_SCRIPTS}/pdfgui-script.pyw", - "workdir" : "${PERSONALDIR}", - "icon" : "${MENU_DIR}/pdfgui.ico", - "desktop" : true - }, - { - "name" : "PDFgui Manual", - "webbrowser" : "${PREFIX}/@PDFGUIBASE@/doc/manual/pdfgui.html" - }, - { - "name" : "PDFgui Tutorial Files", - "webbrowser" : "${PREFIX}/@PDFGUIBASE@/doc/tutorial" - }, - { - "name" : "PDFgui Reference Paper", - "webbrowser" : "${PREFIX}/@PDFGUIBASE@/doc/Farrow-jpcm-2007.pdf" - } - ] -} diff --git a/conda-recipe/meta.suppress_yaml b/conda-recipe/meta.suppress_yaml deleted file mode 100644 index 568d0c7d..00000000 --- a/conda-recipe/meta.suppress_yaml +++ /dev/null @@ -1,71 +0,0 @@ -{% set setupdata = load_setup_py_data() %} - -package: - name: diffpy.pdfgui - version: {{ setupdata['version'] }} - -source: - # git_url: https://github.com/diffpy/diffpy.pdfgui.git - git_url: .. - -build: - preserve_egg_dir: True - - # If this is a new build for the same version, increment the build - # number. If you do not include this key, it defaults to 0. - number: 0 - - entry_points: - - pdfgui = diffpy.pdfgui.applications.pdfgui:main - - osx_is_app: True - -app: - entry: pdfgui [not win] - entry: pythonw -m diffpy.pdfgui.applications.pdfgui [win] - icon: pdfgui_64x64.png - summary: materials structure analysis from Pair Distribution Function - -requirements: - host: - - python {{ python }} - - pip - - setuptools - - run: - - python - - setuptools - - six - - matplotlib - - wxpython 4.* - - menuinst [win] - - diffpy.pdffit2 - - diffpy.structure >=3 - - diffpy.utils - -test: - # Python imports - imports: - - diffpy.pdfgui.tui - - diffpy.pdfgui.tests - - # commands: - # You can put test commands to be run here. Use this to test that the - # entry points work. - - - # You can also put a file called dont_run.py in the recipe that will be run - # at test time. - - # requires: - # Put any additional test requirements here. 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z`jI3TvRudG4pOORD3;=QJw1i{9(rFG;Ip49^5KsKUy=g<<w|T5TkfOH?Wu><;0c@7(>nZ{`)?CH*gO z%iHeYj_=;WN8bNv&%*Ml_lXv3S2xtnc3Zv9F4+<$vwrN}`~UE}H@xmk-1o!xzHBAl zar0MhTHA=<)fd@@D2h}nX*5j*0W4-4g2_arXOw7UgnFYwv6Mnpx>RZz!olFPU%%t# zLl56;@Y)-Ne;oq;U*N+Z`2MBK%d4L?n>;h3Rl;nxFh07A<<*mPJ2EbJ5CnlrB}J=M zK@iNi-R{Qj9sOgG-f-^L4;^?#a!vnM2-rF?@WlNOe`JrMW>2=7WhBW>Jh6lzSnznm zRI3>>nZ;iOz#fJMLpR)W-+SHpV&@eb|8MFB0DR_?&vDzw5Ae=gzH(Ek+ + +**Changed:** + +* + +**Deprecated:** + +* + +**Removed:** + +* + +**Fixed:** + +* remove conda-recipe folder - feedstock repo has the latest version + +**Security:** + +* From 094900cd1b2e1dc74c3ca4659561da1398f36dde Mon Sep 17 00:00:00 2001 From: Sparky <59151395+Sparks29032@users.noreply.github.com> Date: Wed, 2 Oct 2024 17:46:28 -0400 Subject: [PATCH 032/102] pip, pipx not compatible with matplotlib-base (#222) --- pyproject.toml | 2 +- requirements/pip.txt | 6 ++++++ 2 files changed, 7 insertions(+), 1 deletion(-) diff --git a/pyproject.toml b/pyproject.toml index 8f24911f..7304a8db 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -51,7 +51,7 @@ exclude = [] # exclude packages matching these glob patterns (empty by default) namespaces = false # to disable scanning PEP 420 namespaces (true by default) [tool.setuptools.dynamic] -dependencies = {file = ["requirements/run.txt"]} +dependencies = {file = ["requirements/pip.txt"]} [tool.black] line-length = 115 diff --git a/requirements/pip.txt b/requirements/pip.txt index e69de29b..d398d156 100644 --- a/requirements/pip.txt +++ b/requirements/pip.txt @@ -0,0 +1,6 @@ +numpy +wxpython +diffpy.pdffit2 +diffpy.structure +diffpy.utils +matplotlib From 33194a0dae4824709a3ad9356d4956c49c3908ad Mon Sep 17 00:00:00 2001 From: Sangjoon Bob Lee Date: Wed, 2 Oct 2024 22:06:22 -0400 Subject: [PATCH 033/102] Remove importable package warnings during `python -m build`, use conda.txt instead of pip.txt (#223) * Add __init__.py for static files, use conda.txt * Add news for warning fix and conda.txt * Fix typo in news --- news/build-warning.rst | 24 ++++++++++++++++++++++++ requirements/{run.txt => conda.txt} | 0 src/diffpy/pdfgui/gui/design/__init__.py | 0 src/diffpy/pdfgui/icons/__init__.py | 0 4 files changed, 24 insertions(+) create mode 100644 news/build-warning.rst rename requirements/{run.txt => conda.txt} (100%) create mode 100644 src/diffpy/pdfgui/gui/design/__init__.py create mode 100644 src/diffpy/pdfgui/icons/__init__.py diff --git a/news/build-warning.rst b/news/build-warning.rst new file mode 100644 index 00000000..ef0033fd --- /dev/null +++ b/news/build-warning.rst @@ -0,0 +1,24 @@ +**Added:** + +* + +**Changed:** + +* + +**Deprecated:** + +* + +**Removed:** + +* + +**Fixed:** + +* fix "absent from setuptools' packages configuration" warnings during python -m build +* use conda.txt instead of run.txt for conda package dependencies + +**Security:** + +* diff --git a/requirements/run.txt b/requirements/conda.txt similarity index 100% rename from requirements/run.txt rename to requirements/conda.txt diff --git a/src/diffpy/pdfgui/gui/design/__init__.py b/src/diffpy/pdfgui/gui/design/__init__.py new file mode 100644 index 00000000..e69de29b diff --git a/src/diffpy/pdfgui/icons/__init__.py b/src/diffpy/pdfgui/icons/__init__.py new file mode 100644 index 00000000..e69de29b From ed56f4652a7671c57ed23faa69a86d5a61bc2277 Mon Sep 17 00:00:00 2001 From: Sangjoon Bob Lee Date: Thu, 24 Oct 2024 07:34:39 -0400 Subject: [PATCH 034/102] Recut - update README for installation, issue templates, getting started (#227) * Add workflow files and issues * Add py312 to pyproject * Update getting started, installation in readme * Add cookiecutter src init * Use existing version.py file * Fix preposition in readme * Add news * Reference online doc for manual instead * Use pdfgui instead of srmise in readme --- .github/ISSUE_TEMPLATE/bug_feature.md | 16 +++++++++++++ .github/ISSUE_TEMPLATE/release_checklist.md | 22 ++++++++++++++++++ .../workflows/build-wheel-release-upload.yml | 16 +++++++++++++ README.rst | 15 ++++++++---- news/recut.rst | 23 +++++++++++++++++++ pyproject.toml | 1 + src/diffpy/__init__.py | 20 +++++++--------- src/diffpy/pdfgui/version.py | 22 ++++++++++-------- 8 files changed, 109 insertions(+), 26 deletions(-) create mode 100644 .github/ISSUE_TEMPLATE/bug_feature.md create mode 100644 .github/ISSUE_TEMPLATE/release_checklist.md create mode 100644 .github/workflows/build-wheel-release-upload.yml create mode 100644 news/recut.rst diff --git a/.github/ISSUE_TEMPLATE/bug_feature.md b/.github/ISSUE_TEMPLATE/bug_feature.md new file mode 100644 index 00000000..b3454deb --- /dev/null +++ b/.github/ISSUE_TEMPLATE/bug_feature.md @@ -0,0 +1,16 @@ +--- +name: Bug Report or Feature Request +about: Report a bug or suggest a new feature! +title: "" +labels: "" +assignees: "" +--- + +### Problem + + + +### Proposed solution diff --git a/.github/ISSUE_TEMPLATE/release_checklist.md b/.github/ISSUE_TEMPLATE/release_checklist.md new file mode 100644 index 00000000..a87a44a8 --- /dev/null +++ b/.github/ISSUE_TEMPLATE/release_checklist.md @@ -0,0 +1,22 @@ +--- +name: Release +about: Checklist and communication channel for PyPI and GitHub release +title: "Ready for PyPI/GitHub release" +labels: "release" +assignees: "" +--- + +### Release checklist for GitHub contributors + +- [ ] All PRs/issues attached to the release are merged. +- [ ] All the badges on the README are passing. +- [ ] License information is verified as correct. If you are unsure, please comment below. +- [ ] Locally rendered documentation contains all appropriate pages, including API references (check no modules are + missing), tutorials, and other human written text is up-to-date with any changes in the code. +- [ ] Installation instructions in the README, documentation and on the website (e.g., diffpy.org) are updated and + tested +- [ ] Successfully run any tutorial examples or do functional testing in some other way. +- [ ] Grammar and writing quality have been checked (no typos). + +Please mention @sbillinge when you are ready for release. Include any additional comments necessary, such as +version information and details about the pre-release. diff --git a/.github/workflows/build-wheel-release-upload.yml b/.github/workflows/build-wheel-release-upload.yml new file mode 100644 index 00000000..86fd9ddb --- /dev/null +++ b/.github/workflows/build-wheel-release-upload.yml @@ -0,0 +1,16 @@ +name: Release (GitHub/PyPI) + +on: + workflow_dispatch: + push: + tags: + - '*' # Trigger on all tags initially, but tag and release privilege are verified in _build-wheel-release-upload.yml + +jobs: + release: + uses: Billingegroup/release-scripts/.github/workflows/_build-wheel-release-upload.yml@v0 + with: + project: diffpy.pdfgui + secrets: + PYPI_TOKEN: ${{ secrets.PYPI_TOKEN }} + PAT_TOKEN: ${{ secrets.PAT_TOKEN }} diff --git a/README.rst b/README.rst index 74ca65ab..694fa749 100644 --- a/README.rst +++ b/README.rst @@ -78,14 +78,16 @@ To add "conda-forge" to the conda channels, run the following in a terminal. :: We want to install our packages in a suitable conda environment. The following creates and activates a new environment named ``diffpy.pdfgui_env`` :: - conda create -n diffpy.pdfgui_env python=3 + conda create -n diffpy.pdfgui_env diffpy.pdfgui conda activate diffpy.pdfgui_env -Then, to fully install ``diffpy.pdfgui`` in our active environment, run :: +To confirm that the installation was successful, type :: - conda install diffpy.pdfgui + python -c "import diffpy.pdfgui; print(diffpy.pdfgui.__version__)" -Another option is to use ``pip`` to download and install the latest release from +The output should print the latest version displayed on the badges above. + +If the above does not work, you can use ``pip`` to download and install the latest release from `Python Package Index `_. To install using ``pip`` into your ``diffpy.pdfgui_env`` environment, type :: @@ -97,6 +99,11 @@ and run the following :: pip install . +Getting Started +--------------- + +You may consult our `online documentation `_ for tutorials and API references. + Support and Contribute ---------------------- diff --git a/news/recut.rst b/news/recut.rst new file mode 100644 index 00000000..ce91ede6 --- /dev/null +++ b/news/recut.rst @@ -0,0 +1,23 @@ +**Added:** + +* + +**Changed:** + +* + +**Deprecated:** + +* + +**Removed:** + +* + +**Fixed:** + +* Re-cookiecut to include GH issues templates, getting started, and install updates + +**Security:** + +* diff --git a/pyproject.toml b/pyproject.toml index 7304a8db..2f5dc4e6 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -27,6 +27,7 @@ classifiers = [ 'Operating System :: Unix', 'Programming Language :: Python :: 3.10', 'Programming Language :: Python :: 3.11', + 'Programming Language :: Python :: 3.12', 'Topic :: Scientific/Engineering :: Physics', 'Topic :: Scientific/Engineering :: Chemistry', ] diff --git a/src/diffpy/__init__.py b/src/diffpy/__init__.py index 50128bcc..db812766 100644 --- a/src/diffpy/__init__.py +++ b/src/diffpy/__init__.py @@ -1,27 +1,23 @@ #!/usr/bin/env python ############################################################################## # -# diffpy by DANSE Diffraction group -# Simon J. L. Billinge -# (c) 2008 trustees of the Michigan State University. -# All rights reserved. +# (c) 2024 The Trustees of Columbia University in the City of New York. +# All rights reserved. # -# File coded by: Pavol Juhas +# File coded by: Billinge Group members and community contributors. # -# See AUTHORS.txt for a list of people who contributed. -# See LICENSE.txt for license information. +# See GitHub contributions for a more detailed list of contributors. +# https://github.com/diffpy/diffpy.pdfgui/graphs/contributors +# +# See LICENSE.rst for license information. # ############################################################################## -"""diffpy - tools for structure analysis by diffraction. - -Blank namespace package. -""" +"""Blank namespace package for module diffpy.""" from pkgutil import extend_path __path__ = extend_path(__path__, __name__) - # End of file diff --git a/src/diffpy/pdfgui/version.py b/src/diffpy/pdfgui/version.py index faf07aea..b1181880 100644 --- a/src/diffpy/pdfgui/version.py +++ b/src/diffpy/pdfgui/version.py @@ -1,25 +1,27 @@ #!/usr/bin/env python ############################################################################## # -# PDFgui by DANSE Diffraction group -# Simon J. L. Billinge -# (c) 2008 trustees of the Michigan State University. -# All rights reserved. +# (c) 2024 The Trustees of Columbia University in the City of New York. +# All rights reserved. # -# File coded by: Pavol Juhas +# File coded by: Billinge Group members and community contributors. # -# See AUTHORS.txt for a list of people who contributed. -# See LICENSE.txt for license information. +# See GitHub contributions for a more detailed list of contributors. +# https://github.com/diffpy/diffpy.pdfgui/graphs/contributors +# +# See LICENSE.rst for license information. # ############################################################################## -"""Definition of __version__ and __date__.""" +"""Definition of __version__.""" + +# We do not use the other three variables, but can be added back if needed. +# __all__ = ["__date__", "__git_commit__", "__timestamp__", "__version__"] import os import time from importlib.metadata import distribution, version +# obtain version information __date__ = time.ctime(os.path.getctime(distribution("diffpy.pdfgui")._path)) __version__ = version("diffpy.pdfgui") - -# End of file From dd9f98989405f1ff6d0fc27b4c67fa59d37b316e Mon Sep 17 00:00:00 2001 From: Sangjoon Bob Lee Date: Sat, 7 Dec 2024 14:27:44 -0500 Subject: [PATCH 035/102] Re-cookiecut: implement codecov, install pdffit2 rc, limit to py3.12 (#235) * Add codespell, github workflows * Reset codecov.yml, fix github CI with non-reusable * Add pre-commit - codespell * Manually install pdffit2 and wxpython diffpy.utils matplotlib * apply precomit * Conda install wxpython * Add news * Set latest python version in matrix CI to 3.12 * Fix spelling suggested by codespell --- .codecov.yml | 42 ++++-------- .codespell/ignore_lines.txt | 2 + .codespell/ignore_words.txt | 20 ++++++ .coveragerc | 13 ---- .github/ISSUE_TEMPLATE/release_checklist.md | 42 +++++++++--- .../workflows/build-wheel-release-upload.yml | 2 +- .github/workflows/check-news-item.yml | 2 +- .../matrix-and-codecov-on-merge-to-main.yml | 65 +++++++++++++++++-- .github/workflows/publish-docs-on-release.yml | 7 +- .github/workflows/tests-on-pr.yml | 54 +++++++++++++-- .pre-commit-config.yaml | 6 ++ README.rst | 2 +- doc/manual/html/readme.txt | 2 +- doc/manual/pdfgui.texinfo | 2 +- news/codecov.rst | 24 +++++++ pyproject.toml | 8 ++- src/diffpy/pdfgui/control/calculation.py | 2 +- src/diffpy/pdfgui/control/fitstructure.py | 2 +- src/diffpy/pdfgui/control/fitting.py | 12 ++-- src/diffpy/pdfgui/control/organizer.py | 4 +- src/diffpy/pdfgui/control/parameter.py | 2 +- src/diffpy/pdfgui/control/pdfdataset.py | 4 +- src/diffpy/pdfgui/control/plotter.py | 4 +- src/diffpy/pdfgui/gui/DesignNotes.txt | 4 +- src/diffpy/pdfgui/gui/aboutdialog.py | 2 +- src/diffpy/pdfgui/gui/calculationpanel.py | 2 +- src/diffpy/pdfgui/gui/errorwrapper.py | 2 +- src/diffpy/pdfgui/gui/fittree.py | 6 +- src/diffpy/pdfgui/gui/gui_organization.txt | 4 +- src/diffpy/pdfgui/gui/mainframe.py | 22 +++---- src/diffpy/pdfgui/gui/phaseconfigurepanel.py | 4 +- src/diffpy/pdfgui/gui/phasepanelutils.py | 2 +- src/diffpy/pdfgui/gui/plotpanel.py | 2 +- src/diffpy/pdfgui/gui/sgconstraindialog.py | 2 +- src/diffpy/pdfgui/gui/sgstructuredialog.py | 2 +- .../pdfgui/gui/temperatureseriespanel.py | 2 +- .../gui/wxextensions/autowidthlabelsgrid.py | 2 +- .../pdfgui/gui/wxextensions/listctrls.py | 2 +- 38 files changed, 263 insertions(+), 120 deletions(-) create mode 100644 .codespell/ignore_lines.txt create mode 100644 .codespell/ignore_words.txt delete mode 100644 .coveragerc create mode 100644 news/codecov.rst diff --git a/.codecov.yml b/.codecov.yml index 04dd6510..5a94096e 100644 --- a/.codecov.yml +++ b/.codecov.yml @@ -1,34 +1,14 @@ -# codecov can find this file anywhere in the repo, so we don't need to clutter -# the root folder. -#comment: false - -codecov: - notify: - require_ci_to_pass: no - coverage: status: - patch: + project: # more options at https://docs.codecov.com/docs/commit-status default: - target: '70' - if_no_uploads: error - if_not_found: success - if_ci_failed: failure - project: - default: false - library: - target: auto - if_no_uploads: error - if_not_found: success - if_ci_failed: error - paths: '!*/tests/.*' - - tests: - target: 97.9% - paths: '*/tests/.*' - if_not_found: success - -flags: - tests: - paths: - - tests/ + target: auto # use the coverage from the base commit, fail if coverage is lower + threshold: 0% # allow the coverage to drop by + +comment: + layout: " diff, flags, files" + behavior: default + require_changes: false + require_base: false # [true :: must have a base report to post] + require_head: false # [true :: must have a head report to post] + hide_project_coverage: false # [true :: only show coverage on the git diff aka patch coverage] diff --git a/.codespell/ignore_lines.txt b/.codespell/ignore_lines.txt new file mode 100644 index 00000000..07fa7c8c --- /dev/null +++ b/.codespell/ignore_lines.txt @@ -0,0 +1,2 @@ +;; Please include filenames and explanations for each ignored line. +;; See https://docs.openverse.org/meta/codespell.html for docs. diff --git a/.codespell/ignore_words.txt b/.codespell/ignore_words.txt new file mode 100644 index 00000000..bf5b7379 --- /dev/null +++ b/.codespell/ignore_words.txt @@ -0,0 +1,20 @@ +;; Please include explanations for each ignored word (lowercase). +;; See https://docs.openverse.org/meta/codespell.html for docs. + +;; abbreviation for "materials" often used in a journal title +mater + +;; alternative use of socioeconomic +socio-economic + +;; Frobenius norm used in np.linalg.norm +fro + +;; abbreviation for "structure" +struc + +;; method name within JournalPanel class +onText + +;; a method name within JournalPanel class +delt diff --git a/.coveragerc b/.coveragerc deleted file mode 100644 index 77556cdf..00000000 --- a/.coveragerc +++ /dev/null @@ -1,13 +0,0 @@ -[run] -source = - diffpy.pdfgui -[report] -omit = - */python?.?/* - */site-packages/nose/* - # ignore _version.py and versioneer.py - .*version.* - *_version.py - -exclude_lines = - if __name__ == '__main__': diff --git a/.github/ISSUE_TEMPLATE/release_checklist.md b/.github/ISSUE_TEMPLATE/release_checklist.md index a87a44a8..11df804d 100644 --- a/.github/ISSUE_TEMPLATE/release_checklist.md +++ b/.github/ISSUE_TEMPLATE/release_checklist.md @@ -6,17 +6,41 @@ labels: "release" assignees: "" --- -### Release checklist for GitHub contributors +### PyPI/GitHub rc-release preparation checklist: - [ ] All PRs/issues attached to the release are merged. - [ ] All the badges on the README are passing. - [ ] License information is verified as correct. If you are unsure, please comment below. - [ ] Locally rendered documentation contains all appropriate pages, including API references (check no modules are - missing), tutorials, and other human written text is up-to-date with any changes in the code. -- [ ] Installation instructions in the README, documentation and on the website (e.g., diffpy.org) are updated and - tested -- [ ] Successfully run any tutorial examples or do functional testing in some other way. -- [ ] Grammar and writing quality have been checked (no typos). - -Please mention @sbillinge when you are ready for release. Include any additional comments necessary, such as -version information and details about the pre-release. + missing), tutorials, and other human-written text is up-to-date with any changes in the code. +- [ ] Installation instructions in the README, documentation, and the website (e.g., diffpy.org) are updated. +- [ ] Successfully run any tutorial examples or do functional testing with the latest Python version. +- [ ] Grammar and writing quality are checked (no typos). +- [ ] Install `pip install build twine`, run `python -m build` and `twine check dist/*` to ensure that the package can be built and is correctly formatted for PyPI release. + +Please mention @sbillinge here when you are ready for PyPI/GitHub release. Include any additional comments necessary, such as version information and details about the pre-release here: + +### PyPI/GitHub full-release preparation checklist: + +- [ ] Create a new conda environment and install the rc from PyPI (`pip install ==??`) +- [ ] License information on PyPI is correct. +- [ ] Docs are deployed successfully to `https://www.diffpy.org/`. +- [ ] Successfully run all tests, tutorial examples or do functional testing. + +Please let @sbillinge know that all checks are done and the package is ready for full release. + +### conda-forge release preparation checklist: + + + +- [ ] Ensure that the full release has appeared on PyPI successfully. +- [ ] New package dependencies listed in `conda.txt` and `test.txt` are added to `meta.yaml` in the feedstock. +- [ ] Close any open issues on the feedstock. Reach out to @bobleesj if you have questions. +- [ ] Tag @sbillinge and @bobleesj for conda-forge release. + +### Post-release checklist + + + +- [ ] Run tutorial examples and conduct functional testing using the installation guide in the README. Attach screenshots/results as comments. +- [ ] Documentation (README, tutorials, API references, and websites) is deployed without broken links or missing figures. diff --git a/.github/workflows/build-wheel-release-upload.yml b/.github/workflows/build-wheel-release-upload.yml index 86fd9ddb..41507c5b 100644 --- a/.github/workflows/build-wheel-release-upload.yml +++ b/.github/workflows/build-wheel-release-upload.yml @@ -1,4 +1,4 @@ -name: Release (GitHub/PyPI) +name: Release (GitHub/PyPI) and Deploy Docs on: workflow_dispatch: diff --git a/.github/workflows/check-news-item.yml b/.github/workflows/check-news-item.yml index 3982a783..03bb7d1d 100644 --- a/.github/workflows/check-news-item.yml +++ b/.github/workflows/check-news-item.yml @@ -6,7 +6,7 @@ on: - main jobs: - build: + check-news-item: uses: Billingegroup/release-scripts/.github/workflows/_check-news-item.yml@v0 with: project: diffpy.pdfgui diff --git a/.github/workflows/matrix-and-codecov-on-merge-to-main.yml b/.github/workflows/matrix-and-codecov-on-merge-to-main.yml index 23dd9d8f..3034fdf7 100644 --- a/.github/workflows/matrix-and-codecov-on-merge-to-main.yml +++ b/.github/workflows/matrix-and-codecov-on-merge-to-main.yml @@ -12,10 +12,61 @@ on: jobs: coverage: - uses: Billingegroup/release-scripts/.github/workflows/_matrix-and-codecov-on-merge-to-main.yml@v0 - with: - project: diffpy.pdfgui - c_extension: false - headless: true - secrets: - CODECOV_TOKEN: ${{ secrets.CODECOV_TOKEN }} + defaults: + run: + shell: bash -l {0} + + runs-on: ${{ matrix.os }} + strategy: + fail-fast: false + matrix: + os: [ubuntu-latest, windows-latest, macos-13, macos-14] + python-version: ["3.11", "3.12"] + env: + LATEST_PYTHON_VERSION: "3.12" + steps: + - name: Check out diffpy.pdfgui + uses: actions/checkout@v4 + + - name: Initialize miniconda + uses: conda-incubator/setup-miniconda@v3 + with: + activate-environment: test + auto-update-conda: true + environment-file: environment.yml + auto-activate-base: false + python-version: ${{ matrix.python-version }} + + - name: Conda config + run: >- + conda config --set always_yes yes + --set changeps1 no + + - name: Install diffpy.pdfgui and requirements + run: | + conda install --file requirements/test.txt + conda install wxpython diffpy.utils matplotlib-base + pip install diffpy.pdffit2==1.4.4rc6 + python -m pip install . --no-deps + + - name: Start Xvfb for ubuntu-latest only + if: matrix.os == 'ubuntu-latest' + run: | + sudo apt-get install -y xvfb + export DISPLAY=:99 + Xvfb :99 -screen 0 1024x768x16 & + + - name: Validate diffpy.pdfgui + run: | + if [[ "${{ matrix.os }}" == "ubuntu-latest" ]]; then + export DISPLAY=:99 + fi + pytest --cov + coverage report -m + codecov + + - name: Upload coverage to Codecov + if: matrix.os == 'ubuntu-latest' && matrix.python-version == env.LATEST_PYTHON_VERSION + uses: codecov/codecov-action@v4 + env: + CODECOV_TOKEN: ${{ secrets.CODECOV_TOKEN }} diff --git a/.github/workflows/publish-docs-on-release.yml b/.github/workflows/publish-docs-on-release.yml index 51215241..e56e7010 100644 --- a/.github/workflows/publish-docs-on-release.yml +++ b/.github/workflows/publish-docs-on-release.yml @@ -1,9 +1,8 @@ -name: Build and Deploy Docs +name: Deploy Documentation on Release on: release: - types: - - published + types: [published] workflow_dispatch: jobs: @@ -12,3 +11,5 @@ jobs: with: project: diffpy.pdfgui c_extension: false + headless: true + python_version: 3.12 diff --git a/.github/workflows/tests-on-pr.yml b/.github/workflows/tests-on-pr.yml index a5fb414f..218ec327 100644 --- a/.github/workflows/tests-on-pr.yml +++ b/.github/workflows/tests-on-pr.yml @@ -9,8 +9,52 @@ on: jobs: validate: - uses: Billingegroup/release-scripts/.github/workflows/_tests-on-pr.yml@v0 - with: - project: diffpy.pdfgui - c_extension: false - headless: true + defaults: + run: + shell: bash -l {0} + + runs-on: ubuntu-latest + steps: + - name: Check out diffpy.pdfgui + uses: actions/checkout@v4 + + - name: Initialize miniconda + uses: conda-incubator/setup-miniconda@v3 + with: + activate-environment: test + auto-update-conda: true + environment-file: environment.yml + auto-activate-base: false + python-version: 3.12 + + - name: Conda config + run: >- + conda config --set always_yes yes + --set changeps1 no + + - name: Install diffpy.pdfgui and requirements + run: | + conda install --file requirements/test.txt + conda install wxpython diffpy.utils matplotlib-base + pip install diffpy.pdffit2==1.4.4rc6 + python -m pip install . --no-deps + + - name: Start Xvfb + run: | + sudo apt-get install -y xvfb + export DISPLAY=:99 + Xvfb :99 -screen 0 1024x768x16 & + + - name: Validate diffpy.pdfgui + run: | + export DISPLAY=:99 + pytest --cov + coverage report -m + codecov + + - name: Upload coverage to Codecov + uses: codecov/codecov-action@v4 + with: + verbose: true + fail_ci_if_error: true + token: ${{ secrets.CODECOV_TOKEN }} diff --git a/.pre-commit-config.yaml b/.pre-commit-config.yaml index 3070e199..9cf0556f 100644 --- a/.pre-commit-config.yaml +++ b/.pre-commit-config.yaml @@ -44,3 +44,9 @@ repos: name: Prevent Commit to Main Branch args: ["--branch", "main"] stages: [pre-commit] + - repo: https://github.com/codespell-project/codespell + rev: v2.3.0 + hooks: + - id: codespell + additional_dependencies: + - tomli diff --git a/README.rst b/README.rst index 694fa749..8ad9c35d 100644 --- a/README.rst +++ b/README.rst @@ -132,7 +132,7 @@ trying to commit again. Improvements and fixes are always appreciated. -Before contribuing, please read our `Code of Conduct `_. +Before contributing, please read our `Code of Conduct `_. Contact ------- diff --git a/doc/manual/html/readme.txt b/doc/manual/html/readme.txt index e1100ec8..cf60cf43 100644 --- a/doc/manual/html/readme.txt +++ b/doc/manual/html/readme.txt @@ -1,2 +1,2 @@ -This directory need to be relativly the same as doc/build/html/manual from +This directory need to be relatively the same as doc/build/html/manual from doc/source/_static/images diff --git a/doc/manual/pdfgui.texinfo b/doc/manual/pdfgui.texinfo index 587a214e..8c79bbe7 100644 --- a/doc/manual/pdfgui.texinfo +++ b/doc/manual/pdfgui.texinfo @@ -243,7 +243,7 @@ requirements. This can be done either for all atoms in the structure or for an arbitrary subset - for example when it is known that only a certain species show a local distortion. The code for space group definitions was provided by the Python Macromolecular Library (mmLib, -@url{http://pymmlib.sourceforge.net}). This was extened to include +@url{http://pymmlib.sourceforge.net}). This was extended to include non-standard space groups using the Computational Crystallography Toolbox (cctbx, @uref{https://cctbx.github.io}). PDFgui also supports supercell expansion of a normal unit cell. diff --git a/news/codecov.rst b/news/codecov.rst new file mode 100644 index 00000000..2329edfc --- /dev/null +++ b/news/codecov.rst @@ -0,0 +1,24 @@ +**Added:** + +* Codecov coverage report in PRs +* Spelling check with Codespell in pre-commit + +**Changed:** + +* + +**Deprecated:** + +* + +**Removed:** + +* + +**Fixed:** + +* + +**Security:** + +* diff --git a/pyproject.toml b/pyproject.toml index 2f5dc4e6..796a10af 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -14,7 +14,7 @@ maintainers = [ description = "GUI for PDF simulation and structure refinement." keywords = ['PDF structure refinement GUI'] readme = "README.rst" -requires-python = ">=3.10" +requires-python = ">=3.11, <3.13" classifiers = [ 'Development Status :: 5 - Production/Stable', 'Environment :: Console', @@ -25,7 +25,6 @@ classifiers = [ 'Operating System :: Microsoft :: Windows', 'Operating System :: POSIX', 'Operating System :: Unix', - 'Programming Language :: Python :: 3.10', 'Programming Language :: Python :: 3.11', 'Programming Language :: Python :: 3.12', 'Topic :: Scientific/Engineering :: Physics', @@ -54,6 +53,11 @@ namespaces = false # to disable scanning PEP 420 namespaces (true by default) [tool.setuptools.dynamic] dependencies = {file = ["requirements/pip.txt"]} +[tool.codespell] +exclude-file = ".codespell/ignore_lines.txt" +ignore-words = ".codespell/ignore_words.txt" +skip = "*.cif,*.dat,*.html,*.m,*.textinfo" + [tool.black] line-length = 115 include = '\.pyi?$' diff --git a/src/diffpy/pdfgui/control/calculation.py b/src/diffpy/pdfgui/control/calculation.py index ec6928f9..27f98dc2 100644 --- a/src/diffpy/pdfgui/control/calculation.py +++ b/src/diffpy/pdfgui/control/calculation.py @@ -252,7 +252,7 @@ def load(self, z, subpath): z -- zipped project file subpath -- path to its own storage within project file - returns a tree of internal hierachy + returns a tree of internal hierarchy """ config = pickle.loads(z.read(subpath + "config"), encoding="latin1") self.rmin = config["rmin"] diff --git a/src/diffpy/pdfgui/control/fitstructure.py b/src/diffpy/pdfgui/control/fitstructure.py index 515fdec5..6d12c840 100644 --- a/src/diffpy/pdfgui/control/fitstructure.py +++ b/src/diffpy/pdfgui/control/fitstructure.py @@ -35,7 +35,7 @@ class FitStructure(PDFStructure): Class data members: symposeps -- tolerance for recognizing site as symmetry position - Data members (in adition to those in PDFStructure): + Data members (in addition to those in PDFStructure): owner -- instance of parent Fitting (set in Organizer.add()) initial -- initial structure, same as self refined -- refined structure when available or None diff --git a/src/diffpy/pdfgui/control/fitting.py b/src/diffpy/pdfgui/control/fitting.py index 0c534c8f..e89e0fcb 100644 --- a/src/diffpy/pdfgui/control/fitting.py +++ b/src/diffpy/pdfgui/control/fitting.py @@ -73,7 +73,7 @@ class Fitting(Organizer): Fitting will start a new thread to interact with the PdfFit server. rw: fitness parameter - tolerancy: accurancy requirement + tolerancy: accuracy requirement step: current refinement step res: fitting result string parameters: parameter dictionary @@ -200,7 +200,7 @@ def load(self, z, subpath): z -- zipped project file subpath -- path to its own storage within project file - returns a tree of internal hierachy + returns a tree of internal hierarchy """ # subpath = projName/fitName/ subs = subpath.split("/") @@ -349,7 +349,7 @@ def configure(self): for key, var in struc.constraints.items(): self.server.constrain(key, var.formula) - # phase paramters configured + # phase parameters configured for dataset in self.datasets: dataset.clearRefined() @@ -493,7 +493,7 @@ def outputBondLengthAtoms(self, struc, i, j): return def outputBondLengthTypes(self, struc, a1, a2, lb, ub): - """Output all a1-a2 bond lenghts within specified range. + """Output all a1-a2 bond lengths within specified range. struc -- instance of PDFStructure a1 -- symbol of the first element in pair or "ALL" @@ -589,7 +589,7 @@ def buildNameDict(self): """build up a data name dictionary, which will map data name to a unique index - The private dataNameDict has such strcture: + The private dataNameDict has such structure: { 'd_data1':{'Gobs':12, 'Gcalc':11, ....}, 'd_data2':{'Gobs':10, 'Gcalc':9, ....}, ... @@ -660,7 +660,7 @@ def appendStep(self, source): snapshot[nameDict["crw"]] = dataset.crw seq += 1 - # udpate strucs + # update strucs seq = 1 for struc in self.strucs: id = struc._getStrId() diff --git a/src/diffpy/pdfgui/control/organizer.py b/src/diffpy/pdfgui/control/organizer.py index d44dfb41..51898fb7 100644 --- a/src/diffpy/pdfgui/control/organizer.py +++ b/src/diffpy/pdfgui/control/organizer.py @@ -157,7 +157,7 @@ def load(self, z, subpath): z -- zipped project file subpath -- path to its own storage within project file - returns a tree of internal hierachy + returns a tree of internal hierarchy """ # subpath = projName/myName/ from urllib.parse import unquote_plus @@ -223,7 +223,7 @@ def copy(self, other=None): def organization(self): """get internal organization - returns a tree of internal hierachy + returns a tree of internal hierarchy """ org = [None] * 4 org[0] = self diff --git a/src/diffpy/pdfgui/control/parameter.py b/src/diffpy/pdfgui/control/parameter.py index 06e89b02..a162b96c 100644 --- a/src/diffpy/pdfgui/control/parameter.py +++ b/src/diffpy/pdfgui/control/parameter.py @@ -137,7 +137,7 @@ def __getLinkedValue(self): srcfit = self.__findLinkedFitting() if srcfit is None: raise ControlKeyError("Fitting '%s' does not exist" % fitname) - # Check to see if srcfit has paramter srcidx + # Check to see if srcfit has parameter srcidx try: srcpar = srcfit.parameters[srcidx] except KeyError: diff --git a/src/diffpy/pdfgui/control/pdfdataset.py b/src/diffpy/pdfgui/control/pdfdataset.py index 6caa978a..d7d76725 100644 --- a/src/diffpy/pdfgui/control/pdfdataset.py +++ b/src/diffpy/pdfgui/control/pdfdataset.py @@ -229,7 +229,7 @@ def readStr(self, datastring): if res: self.metadata["doping"] = float(res.groups()[0]) - # parsing gerneral metadata + # parsing general metadata if metadata: regexp = r"\b(\w+)\ *=\ *(%(f)s)\b" % rx while True: @@ -374,7 +374,7 @@ def copy(self, other=None): class PDFDataFormatError(Exception): - """Exception class marking failure to proccess PDF data string.""" + """Exception class marking failure to process PDF data string.""" pass diff --git a/src/diffpy/pdfgui/control/plotter.py b/src/diffpy/pdfgui/control/plotter.py index 39359cbd..6fa5594c 100644 --- a/src/diffpy/pdfgui/control/plotter.py +++ b/src/diffpy/pdfgui/control/plotter.py @@ -90,7 +90,7 @@ def _buildStyle(plotter, name, group, yNames): name -- what is to be plotted (y name) group -- which group the curve is in (group = -1 means it is the only group) yNames -- all y to be plotted - return: style dictionay + return: style dictionary """ if name in ("Gcalc", "Gdiff", "crw"): style = plotter.buildLineStyle() @@ -639,7 +639,7 @@ def export(self, filename): def _exportCompactData(fp, xylist, xynames=None): """Write the xylist data in a text format to the file object fp. - The curves with the same x are groupped in the same datasets. + The curves with the same x are grouped in the same datasets. The datasets are marked with "#S 1", "#S 2", etc. labels according to the spec format http://www.certif.com/cplot_manual/ch0c_C_11_3.html diff --git a/src/diffpy/pdfgui/gui/DesignNotes.txt b/src/diffpy/pdfgui/gui/DesignNotes.txt index 13862e76..1f24a270 100644 --- a/src/diffpy/pdfgui/gui/DesignNotes.txt +++ b/src/diffpy/pdfgui/gui/DesignNotes.txt @@ -3,7 +3,7 @@ Copying and Pasting: The project is going to allow copying and pasting on all levels of the fit tree. By default, when changing the metadata or constraints of a copied -data set or structure, the change will be local. The same is true of chaning a +data set or structure, the change will be local. The same is true of changing a structure. If, however, many identical copies are selected simultaneously, changes will take place to all of them. If many items are highlighted, but are not identical, the display only shows information for the first item. If the @@ -26,6 +26,6 @@ the tree. Future Options: * Highlight many items, copy from one to all others from right click. * Remember history of constraints. -* Hava a "Link to results" copy option in the right click menu. +* Have a "Link to results" copy option in the right click menu. * Be able to describe a parameter. Hovering over the parameter in the windows where it appears will show user's description as a tool tip diff --git a/src/diffpy/pdfgui/gui/aboutdialog.py b/src/diffpy/pdfgui/gui/aboutdialog.py index f0700cbb..a15c0d7f 100644 --- a/src/diffpy/pdfgui/gui/aboutdialog.py +++ b/src/diffpy/pdfgui/gui/aboutdialog.py @@ -120,7 +120,7 @@ def __init__(self, *args, **kwds): # setup acknowledgement and copyright text labels self.label_acknowledgement.SetLabel(_acknowledgement) self.label_copyright.SetLabel(_copyright) - # display version and svn revison numbers + # display version and svn revision numbers verwords = __version__.split(".post", 1) version = verwords[0] revision = "0" if len(verwords) == 1 else verwords[1] diff --git a/src/diffpy/pdfgui/gui/calculationpanel.py b/src/diffpy/pdfgui/gui/calculationpanel.py index 4c8b0041..70b3ae1a 100644 --- a/src/diffpy/pdfgui/gui/calculationpanel.py +++ b/src/diffpy/pdfgui/gui/calculationpanel.py @@ -156,7 +156,7 @@ def __init__(self, *args, **kwds): # USER CONFIGURATION CODE ################################################# def __customProperties(self): - """Set up the custom properites.""" + """Set up the custom properties.""" self._focusedText = None self.calculation = None self.stypeMap = {0: "N", 1: "X"} diff --git a/src/diffpy/pdfgui/gui/errorwrapper.py b/src/diffpy/pdfgui/gui/errorwrapper.py index de99d93b..1757bcdb 100644 --- a/src/diffpy/pdfgui/gui/errorwrapper.py +++ b/src/diffpy/pdfgui/gui/errorwrapper.py @@ -110,7 +110,7 @@ def catchObjectErrors(obj, exclude=None): instance, which contains information about how and when to display errors. exclude -- An iterable of additional function names to exclude. These are - excluded in addtion to names in _EXCLUDED_METHODS defined above. + excluded in addition to names in _EXCLUDED_METHODS defined above. All functions starting with '_' are excluded. """ diff --git a/src/diffpy/pdfgui/gui/fittree.py b/src/diffpy/pdfgui/gui/fittree.py index afd0fcc8..03abeb01 100644 --- a/src/diffpy/pdfgui/gui/fittree.py +++ b/src/diffpy/pdfgui/gui/fittree.py @@ -44,7 +44,7 @@ class FitTree(wx12.TreeCtrl): _ fit (*) | |____ phase (5) - |____ datset (*) + |____ dataset (*) |____ calculation (*) Fits are at the top level. Under fits there are phases, datasets, and @@ -760,7 +760,7 @@ def __copyLabel(self, oldlabel, entrypoint): return label def __InsertBranch(self, cdata, entrypoint, label, insertafter=None, prepend=False): - """Instert control data into the tree. + """Insert control data into the tree. cdata -- The control data that goes with the branch entrypoint -- The subbranch (fit root) to paste into @@ -859,7 +859,7 @@ def ExtendProjectTree(self, treelist, clear=True, paste=False): Note that node[1] should be empty if the node is a calculation. - Returns the last insterted fit or calculation node + Returns the last inserted fit or calculation node """ # Clean slate if clear: diff --git a/src/diffpy/pdfgui/gui/gui_organization.txt b/src/diffpy/pdfgui/gui/gui_organization.txt index e79140e6..8bc18cdb 100644 --- a/src/diffpy/pdfgui/gui/gui_organization.txt +++ b/src/diffpy/pdfgui/gui/gui_organization.txt @@ -12,7 +12,7 @@ pdfpanel.py). PDFPanel is a 'mix-in' class that contains variables and methods needed by dynamic panels. The most important of these is the refresh() method. The dynamic panel's refresh() method is called by MainPanel whenever a given dynamic panel is made visible (it becomes the rightPanel). refresh() must be -redefined in a sublass of PDFPanel otherwise a NotImplementedError will be +redefined in a subclass of PDFPanel otherwise a NotImplementedError will be thrown whenever refresh() is called. MainPanel only calls refresh() for the rightPanel, not any of its children. It is up to a dynamic panel to take care of its children. @@ -48,7 +48,7 @@ selected phase in the FitTree. The information must be shared with the children by rightPanel (perhaps as part of the refresh() method.) Objects given to the rightPanel in these cases is as follows. -_configuration - The configuation data for the panel. This is either a +_configuration - The configuration data for the panel. This is either a dictionary or other object that tells how to set up the configuration window. _constraints - The constraints data for the panel. diff --git a/src/diffpy/pdfgui/gui/mainframe.py b/src/diffpy/pdfgui/gui/mainframe.py index 1e96261a..efd2de05 100644 --- a/src/diffpy/pdfgui/gui/mainframe.py +++ b/src/diffpy/pdfgui/gui/mainframe.py @@ -227,7 +227,7 @@ def __cmdLineLoad(self): def __defineLocalIds(self): """Several user functions are duplicated many times throughout the gui. - This occurrs mostly between the main menu, the right-click menu, and the + This occurs mostly between the main menu, the right-click menu, and the many buttons in the gui. This method defines local Ids that can be used for all of these. """ @@ -1217,7 +1217,7 @@ def onTreeSelChanging(self, event): # wxGlade: MainPanel. "dseries" mode: * can only select fit items """ - # THIS DOESNT WORK ON WINDOWS! + # THIS DOESN'T WORK ON WINDOWS! node = event.GetItem() if not node: return @@ -1918,7 +1918,7 @@ def onRun(self, event): This also runs calculations that are children of a running fit. """ - # Make sure that the tree is focued. This will trigger the KILL_FOCUS + # Make sure that the tree is focused. This will trigger the KILL_FOCUS # events of the other panels. self.treeCtrlMain.SetFocus() @@ -2164,7 +2164,7 @@ def onRequest(self, event): return def onCommunity(self, event): - """Open the brower and go to the diffpy-users Google Group.""" + """Open the browser and go to the diffpy-users Google Group.""" import webbrowser try: @@ -2223,7 +2223,7 @@ def onOpen(self, event): def onSave(self, event): """Save the project to a predetermined location.""" - # Make sure that the tree is focued. This will trigger the KILL_FOCUS + # Make sure that the tree is focused. This will trigger the KILL_FOCUS # events of the other panels. self.treeCtrlMain.SetFocus() @@ -2239,7 +2239,7 @@ def onSave(self, event): def onSaveAs(self, event): """Open a save dialog so the current project can be saved.""" - # Make sure that the tree is focued. This will trigger the KILL_FOCUS + # Make sure that the tree is focused. This will trigger the KILL_FOCUS # events of the other panels. self.treeCtrlMain.SetFocus() @@ -2334,7 +2334,7 @@ def onExportRes(self, event): if d.ShowModal() == wx.ID_OK: path = d.GetPath() self.workpath, savename = os.path.split(path) - # Add the right extention if it doesn't already have it. + # Add the right extension if it doesn't already have it. if len(savename) < 3 or savename[-3:] != "res": savename += ".res" path = os.path.join(self.workpath, savename) @@ -2397,7 +2397,7 @@ def onExportNewStruct(self, event): i = d.GetFilterIndex() path = d.GetPath() self.workpath, savename = os.path.split(path) - # Add the right extention if the file needs it. + # Add the right extension if the file needs it. if len(savename) < 3 or (extlist[i] and savename[-3:] != extlist[i][-3:]): savename += ".%s" % extlist[i] path = os.path.join(self.workpath, savename) @@ -2443,7 +2443,7 @@ def onExportStruct(self, event): i = d.GetFilterIndex() path = d.GetPath() self.workpath, savename = os.path.split(path) - # Add the right extention if the file needs it. + # Add the right extension if the file needs it. if len(savename) < 3 or (extlist[i] and savename[-3:] != extlist[i][-3:]): savename += ".%s" % extlist[i] path = os.path.join(self.workpath, savename) @@ -2479,7 +2479,7 @@ def onExportPDF(self, event): if d.ShowModal() == wx.ID_OK: path = d.GetPath() self.workpath, savename = os.path.split(path) - # Add the right extention if it doesn't already have it. + # Add the right extension if it doesn't already have it. if len(savename) < 3 or savename[-3:] != "fgr": savename += ".fgr" path = os.path.join(self.workpath, savename) @@ -2511,7 +2511,7 @@ def onSaveCalc(self, event): if d.ShowModal() == wx.ID_OK: path = d.GetPath() self.workpath, savename = os.path.split(path) - # Add the right extention if it doesn't already have it. + # Add the right extension if it doesn't already have it. if len(savename) < 3 or savename[-3:] != "cgr": savename += ".cgr" path = os.path.join(self.workpath, savename) diff --git a/src/diffpy/pdfgui/gui/phaseconfigurepanel.py b/src/diffpy/pdfgui/gui/phaseconfigurepanel.py index d5d44ed4..1050ef42 100644 --- a/src/diffpy/pdfgui/gui/phaseconfigurepanel.py +++ b/src/diffpy/pdfgui/gui/phaseconfigurepanel.py @@ -39,8 +39,8 @@ class PhaseConfigurePanel(wx.Panel, PDFPanel): structure -- reference to PDFStructure _focusedText -- value of a cell or textctrl before it changes lConstraintsMap -- map of TextCtrl name to parameter name - _row -- row, where rightclick occured - _col -- column, where rightclick occured + _row -- row, where rightclick occurred + _col -- column, where rightclick occurred """ def __init__(self, *args, **kwds): diff --git a/src/diffpy/pdfgui/gui/phasepanelutils.py b/src/diffpy/pdfgui/gui/phasepanelutils.py index 8459294e..50f348b2 100644 --- a/src/diffpy/pdfgui/gui/phasepanelutils.py +++ b/src/diffpy/pdfgui/gui/phasepanelutils.py @@ -161,7 +161,7 @@ def showSelectAtomsDialog(panel): No return value. """ - # do nothing for non-existant or empty structure + # do nothing for non-existent or empty structure if not panel.structure: return msg = "\n".join( diff --git a/src/diffpy/pdfgui/gui/plotpanel.py b/src/diffpy/pdfgui/gui/plotpanel.py index 8aaaec39..f6a6d918 100644 --- a/src/diffpy/pdfgui/gui/plotpanel.py +++ b/src/diffpy/pdfgui/gui/plotpanel.py @@ -140,7 +140,7 @@ def updateWidgets(self): xdata.append("step") break - # index is added if mutiple selections are chosen from different fits + # index is added if multiple selections are chosen from different fits if len(fits) > 1: xdata.append("index") diff --git a/src/diffpy/pdfgui/gui/sgconstraindialog.py b/src/diffpy/pdfgui/gui/sgconstraindialog.py index 5c8ecbc3..d676dc4f 100644 --- a/src/diffpy/pdfgui/gui/sgconstraindialog.py +++ b/src/diffpy/pdfgui/gui/sgconstraindialog.py @@ -233,7 +233,7 @@ def onSGSelect(self, event): # wxGlade: SGConstrainDialog. return def onOk(self, event): # wxGlade: SGConstrainDialog. - # check to see if the space group is consistant + # check to see if the space group is consistent if not self.structure.isSpaceGroupPossible(self.spacegroup): message = "The chosen space group is not consistent\n" message += "with the lattice parameters.\n" diff --git a/src/diffpy/pdfgui/gui/sgstructuredialog.py b/src/diffpy/pdfgui/gui/sgstructuredialog.py index 7819579a..1e2daffa 100644 --- a/src/diffpy/pdfgui/gui/sgstructuredialog.py +++ b/src/diffpy/pdfgui/gui/sgstructuredialog.py @@ -227,7 +227,7 @@ def onOZTextEnter(self, event): # wxGlade: SGStructureDialog. return def onOk(self, event): # wxGlade: SGStructureDialog. - # check to see if the space group is consistant + # check to see if the space group is consistent if not self.structure.isSpaceGroupPossible(self.spacegroup): message = "The chosen space group is not consistent\n" message += "with the lattice parameters.\n" diff --git a/src/diffpy/pdfgui/gui/temperatureseriespanel.py b/src/diffpy/pdfgui/gui/temperatureseriespanel.py index 66956fc2..14d9ce31 100644 --- a/src/diffpy/pdfgui/gui/temperatureseriespanel.py +++ b/src/diffpy/pdfgui/gui/temperatureseriespanel.py @@ -225,7 +225,7 @@ def onAdd(self, event): # wxGlade: TemperatureSeriesPanel. rx = {"f": r"(?:\d+(?:\.\d*)?|\d*\.\d+)"} # Search for T123, t123, Temp123, temp123, 123k, 123K. # Some filenames fool this, e.g. "test1.dat" will match '1' since it - # is preceeded by a 't'. + # is preceded by a 't'. # Is there a better regexp? Probably... regexp = ( r"""(?:[Tt](?:emp(?:erature)?)?(%(f)s))| diff --git a/src/diffpy/pdfgui/gui/wxextensions/autowidthlabelsgrid.py b/src/diffpy/pdfgui/gui/wxextensions/autowidthlabelsgrid.py index 77d3f891..154f1fae 100644 --- a/src/diffpy/pdfgui/gui/wxextensions/autowidthlabelsgrid.py +++ b/src/diffpy/pdfgui/gui/wxextensions/autowidthlabelsgrid.py @@ -23,7 +23,7 @@ class AutoWidthLabelsGrid(wx.grid.Grid): - """wx grid which allows lables auto sizing""" + """wx grid which allows labels auto sizing""" # def __init__(self, parent, state, size): # wx.grid.Grid.__init__(self, parent, state, size) diff --git a/src/diffpy/pdfgui/gui/wxextensions/listctrls.py b/src/diffpy/pdfgui/gui/wxextensions/listctrls.py index c6cfc588..0d7ef8a3 100644 --- a/src/diffpy/pdfgui/gui/wxextensions/listctrls.py +++ b/src/diffpy/pdfgui/gui/wxextensions/listctrls.py @@ -68,7 +68,7 @@ class ColumnSortListCtrl(AutoWidthListCtrl, listmix.ColumnSorterMixin): is pressed. This ListCtrl requires an itemDataMap member dictionary to be initialized - before the sorting capabilites can be realized. This dictionary simply references + before the sorting capabilities can be realized. This dictionary simply references the ListCtrl's entries by a unique number. This number must be stored as the ItemData (with SetItemData) of the entry. The member data must be in the form of a tuple, where the tuple has a number of entries as the ListCtrl has From 0e230e0e04d0dec32c0e09e67f99be50c75e973b Mon Sep 17 00:00:00 2001 From: Tieqiong <123656525+Tieqiong@users.noreply.github.com> Date: Thu, 26 Dec 2024 10:52:13 -0500 Subject: [PATCH 036/102] replace danse links (without documentations) (#239) * replace danse links (without documentations) * add news --- AUTHORS.rst | 7 ++++--- news/danselink.rst | 23 +++++++++++++++++++++++ src/diffpy/pdfgui/gui/aboutdialog.py | 2 +- tests/test_aboutdialog.py | 2 +- 4 files changed, 29 insertions(+), 5 deletions(-) create mode 100644 news/danselink.rst diff --git a/AUTHORS.rst b/AUTHORS.rst index 739f2f4b..8d20fa4f 100644 --- a/AUTHORS.rst +++ b/AUTHORS.rst @@ -4,9 +4,10 @@ Authors DiffPy was initiated as part of the Distributed Data Analysis of Neutron Scattering Experiments (DANSE) project, funded by the National Science Foundation under grant DMR-0520547. More information on DANSE can be -found at http://danse.us. Any opinions, findings, and conclusions or -recommendations expressed in this material are those of the author(s) -and do not necessarily reflect the views of the NSF. +found at `DANSE Project Legacy Page `_. +Any opinions, findings, and conclusions or recommendations expressed +in this material are those of the author(s) and do not necessarily reflect +the views of the NSF. Main Contributors ----------------- diff --git a/news/danselink.rst b/news/danselink.rst new file mode 100644 index 00000000..1657f426 --- /dev/null +++ b/news/danselink.rst @@ -0,0 +1,23 @@ +**Added:** + +* no news: small changes to links + +**Changed:** + +* + +**Deprecated:** + +* + +**Removed:** + +* + +**Fixed:** + +* + +**Security:** + +* diff --git a/src/diffpy/pdfgui/gui/aboutdialog.py b/src/diffpy/pdfgui/gui/aboutdialog.py index a15c0d7f..589e6569 100644 --- a/src/diffpy/pdfgui/gui/aboutdialog.py +++ b/src/diffpy/pdfgui/gui/aboutdialog.py @@ -221,7 +221,7 @@ def onNsfLogo(self, event): # wxGlade: DialogAbout. event.Skip() def onDanseLogo(self, event): # wxGlade: DialogAbout. - launchBrowser("http://danse.us") + launchBrowser("https://www.its.caltech.edu/~matsci/btf/DANSE_web_page.html") event.Skip() def onMsuLogo(self, event): # wxGlade: DialogAbout. diff --git a/tests/test_aboutdialog.py b/tests/test_aboutdialog.py index 532bd2e8..547821a3 100644 --- a/tests/test_aboutdialog.py +++ b/tests/test_aboutdialog.py @@ -53,7 +53,7 @@ def test_LogoClicks(self): self._clickbutton(d.bitmap_button_nsf) self.assertTrue(self.url.endswith("www.nsf.gov")) self._clickbutton(d.bitmap_button_danse) - self.assertTrue(self.url.endswith("danse.us")) + self.assertTrue(self.url.endswith("www.its.caltech.edu/~matsci/btf/DANSE_web_page.html")) self._clickbutton(d.bitmap_button_msu) self.assertTrue(self.url.endswith("www.msu.edu")) self._clickbutton(d.bitmap_button_columbia) From 5e5cc7f348d9f17ddbce3a020ef5f6a379868acb Mon Sep 17 00:00:00 2001 From: Tieqiong <123656525+Tieqiong@users.noreply.github.com> Date: Sat, 4 Jan 2025 06:17:13 -0500 Subject: [PATCH 037/102] fix failing CI tests (#240) * fix failing CI tests * install gsl * add news --- .github/workflows/tests-on-pr.yml | 4 ++-- news/ci.rst | 23 +++++++++++++++++++++++ 2 files changed, 25 insertions(+), 2 deletions(-) create mode 100644 news/ci.rst diff --git a/.github/workflows/tests-on-pr.yml b/.github/workflows/tests-on-pr.yml index 218ec327..09e0c18e 100644 --- a/.github/workflows/tests-on-pr.yml +++ b/.github/workflows/tests-on-pr.yml @@ -35,8 +35,8 @@ jobs: - name: Install diffpy.pdfgui and requirements run: | conda install --file requirements/test.txt - conda install wxpython diffpy.utils matplotlib-base - pip install diffpy.pdffit2==1.4.4rc6 + conda install wxpython diffpy.utils matplotlib-base gsl + pip install diffpy.pdffit2==1.4.4rc4 python -m pip install . --no-deps - name: Start Xvfb diff --git a/news/ci.rst b/news/ci.rst new file mode 100644 index 00000000..622844e0 --- /dev/null +++ b/news/ci.rst @@ -0,0 +1,23 @@ +**Added:** + +* no news: modification on CI workflow + +**Changed:** + +* + +**Deprecated:** + +* + +**Removed:** + +* + +**Fixed:** + +* + +**Security:** + +* From 8f7183415fbbfab0b9907773f849d4b116895f0c Mon Sep 17 00:00:00 2001 From: Tieqiong <123656525+Tieqiong@users.noreply.github.com> Date: Tue, 14 Jan 2025 08:21:20 -0500 Subject: [PATCH 038/102] feat: add support for py3.13 (#244) * feat: add support for py3.13 * tab align --- .../matrix-and-codecov-on-merge-to-main.yml | 6 ++--- .github/workflows/tests-on-pr.yml | 6 ++--- news/3.13.rst | 23 +++++++++++++++++++ pyproject.toml | 3 ++- 4 files changed, 31 insertions(+), 7 deletions(-) create mode 100644 news/3.13.rst diff --git a/.github/workflows/matrix-and-codecov-on-merge-to-main.yml b/.github/workflows/matrix-and-codecov-on-merge-to-main.yml index 3034fdf7..316ae780 100644 --- a/.github/workflows/matrix-and-codecov-on-merge-to-main.yml +++ b/.github/workflows/matrix-and-codecov-on-merge-to-main.yml @@ -21,9 +21,9 @@ jobs: fail-fast: false matrix: os: [ubuntu-latest, windows-latest, macos-13, macos-14] - python-version: ["3.11", "3.12"] + python-version: ["3.11", "3.12", "3.13"] env: - LATEST_PYTHON_VERSION: "3.12" + LATEST_PYTHON_VERSION: "3.13" steps: - name: Check out diffpy.pdfgui uses: actions/checkout@v4 @@ -46,7 +46,7 @@ jobs: run: | conda install --file requirements/test.txt conda install wxpython diffpy.utils matplotlib-base - pip install diffpy.pdffit2==1.4.4rc6 + pip install diffpy.pdffit2==1.5.0rc1 python -m pip install . --no-deps - name: Start Xvfb for ubuntu-latest only diff --git a/.github/workflows/tests-on-pr.yml b/.github/workflows/tests-on-pr.yml index 09e0c18e..69180175 100644 --- a/.github/workflows/tests-on-pr.yml +++ b/.github/workflows/tests-on-pr.yml @@ -25,7 +25,7 @@ jobs: auto-update-conda: true environment-file: environment.yml auto-activate-base: false - python-version: 3.12 + python-version: 3.13 - name: Conda config run: >- @@ -35,8 +35,8 @@ jobs: - name: Install diffpy.pdfgui and requirements run: | conda install --file requirements/test.txt - conda install wxpython diffpy.utils matplotlib-base gsl - pip install diffpy.pdffit2==1.4.4rc4 + conda install wxpython diffpy.utils matplotlib-base + pip install diffpy.pdffit2==1.5.0rc1 python -m pip install . --no-deps - name: Start Xvfb diff --git a/news/3.13.rst b/news/3.13.rst new file mode 100644 index 00000000..482e7164 --- /dev/null +++ b/news/3.13.rst @@ -0,0 +1,23 @@ +**Added:** + +* Added support for python 3.13 + +**Changed:** + +* + +**Deprecated:** + +* + +**Removed:** + +* + +**Fixed:** + +* + +**Security:** + +* diff --git a/pyproject.toml b/pyproject.toml index 796a10af..852f9dec 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -14,7 +14,7 @@ maintainers = [ description = "GUI for PDF simulation and structure refinement." keywords = ['PDF structure refinement GUI'] readme = "README.rst" -requires-python = ">=3.11, <3.13" +requires-python = ">=3.11, <3.14" classifiers = [ 'Development Status :: 5 - Production/Stable', 'Environment :: Console', @@ -27,6 +27,7 @@ classifiers = [ 'Operating System :: Unix', 'Programming Language :: Python :: 3.11', 'Programming Language :: Python :: 3.12', + 'Programming Language :: Python :: 3.13', 'Topic :: Scientific/Engineering :: Physics', 'Topic :: Scientific/Engineering :: Chemistry', ] From 0542b8660f1dabbd8c4bcf71a5ee3d53de151f4e Mon Sep 17 00:00:00 2001 From: Tieqiong <123656525+Tieqiong@users.noreply.github.com> Date: Tue, 14 Jan 2025 08:22:23 -0500 Subject: [PATCH 039/102] ci: update workflows align with scikit-package (#245) * ci: update workflows align with scikit-package * add news --- .github/ISSUE_TEMPLATE/release_checklist.md | 8 +++---- .../workflows/build-wheel-release-upload.yml | 4 +++- .github/workflows/check-news-item.yml | 2 +- .github/workflows/publish-docs-on-release.yml | 1 - news/updatewf.rst | 23 +++++++++++++++++++ 5 files changed, 31 insertions(+), 7 deletions(-) create mode 100644 news/updatewf.rst diff --git a/.github/ISSUE_TEMPLATE/release_checklist.md b/.github/ISSUE_TEMPLATE/release_checklist.md index 11df804d..fa94779e 100644 --- a/.github/ISSUE_TEMPLATE/release_checklist.md +++ b/.github/ISSUE_TEMPLATE/release_checklist.md @@ -12,11 +12,11 @@ assignees: "" - [ ] All the badges on the README are passing. - [ ] License information is verified as correct. If you are unsure, please comment below. - [ ] Locally rendered documentation contains all appropriate pages, including API references (check no modules are - missing), tutorials, and other human-written text is up-to-date with any changes in the code. + missing), tutorials, and other human-written text is up-to-date with any changes in the code. - [ ] Installation instructions in the README, documentation, and the website (e.g., diffpy.org) are updated. - [ ] Successfully run any tutorial examples or do functional testing with the latest Python version. - [ ] Grammar and writing quality are checked (no typos). -- [ ] Install `pip install build twine`, run `python -m build` and `twine check dist/*` to ensure that the package can be built and is correctly formatted for PyPI release. +- [ ] Install `pip install build twine`, run `python -m build` and `twine check dist/*` to ensure that the package can be built and is correctly formatted for PyPI release. Please mention @sbillinge here when you are ready for PyPI/GitHub release. Include any additional comments necessary, such as version information and details about the pre-release here: @@ -42,5 +42,5 @@ Please let @sbillinge know that all checks are done and the package is ready for -- [ ] Run tutorial examples and conduct functional testing using the installation guide in the README. Attach screenshots/results as comments. -- [ ] Documentation (README, tutorials, API references, and websites) is deployed without broken links or missing figures. +- [ ] Run tutorial examples and conduct functional testing using the installation guide in the README. Attach screenshots/results as comments. +- [ ] Documentation (README, tutorials, API references, and websites) is deployed without broken links or missing figures. diff --git a/.github/workflows/build-wheel-release-upload.yml b/.github/workflows/build-wheel-release-upload.yml index 41507c5b..1ed2e6b3 100644 --- a/.github/workflows/build-wheel-release-upload.yml +++ b/.github/workflows/build-wheel-release-upload.yml @@ -4,13 +4,15 @@ on: workflow_dispatch: push: tags: - - '*' # Trigger on all tags initially, but tag and release privilege are verified in _build-wheel-release-upload.yml + - "*" # Trigger on all tags initially, but tag and release privilege are verified in _build-wheel-release-upload.yml jobs: release: uses: Billingegroup/release-scripts/.github/workflows/_build-wheel-release-upload.yml@v0 with: project: diffpy.pdfgui + c_extension: false + github_admin_username: sbillinge secrets: PYPI_TOKEN: ${{ secrets.PYPI_TOKEN }} PAT_TOKEN: ${{ secrets.PAT_TOKEN }} diff --git a/.github/workflows/check-news-item.yml b/.github/workflows/check-news-item.yml index 03bb7d1d..33a188fd 100644 --- a/.github/workflows/check-news-item.yml +++ b/.github/workflows/check-news-item.yml @@ -3,7 +3,7 @@ name: Check for News on: pull_request_target: branches: - - main + - main jobs: check-news-item: diff --git a/.github/workflows/publish-docs-on-release.yml b/.github/workflows/publish-docs-on-release.yml index e56e7010..b4593308 100644 --- a/.github/workflows/publish-docs-on-release.yml +++ b/.github/workflows/publish-docs-on-release.yml @@ -12,4 +12,3 @@ jobs: project: diffpy.pdfgui c_extension: false headless: true - python_version: 3.12 diff --git a/news/updatewf.rst b/news/updatewf.rst new file mode 100644 index 00000000..622844e0 --- /dev/null +++ b/news/updatewf.rst @@ -0,0 +1,23 @@ +**Added:** + +* no news: modification on CI workflow + +**Changed:** + +* + +**Deprecated:** + +* + +**Removed:** + +* + +**Fixed:** + +* + +**Security:** + +* From c7ac08434d96fd988ece7bf2a67aaca6a6cdf6f1 Mon Sep 17 00:00:00 2001 From: Tieqiong <123656525+Tieqiong@users.noreply.github.com> Date: Tue, 14 Jan 2025 09:06:08 -0500 Subject: [PATCH 040/102] style: update pre-commit and auto fix (#246) * update pre-commit with autofix * add news * conflicts to be reverted --------- Co-authored-by: Simon Billinge --- .codecov.yml | 8 +- .pre-commit-config.yaml | 38 +- doc/manual/extractEquations.py | 3 + doc/manual/fixHTMLCode.py | 3 +- doc/manual/html/pdfgui.html | 8486 +++++++++++------ .../manual_resources/tui_mno_bond_lengths.py | 9 +- news/updatepcmt.rst | 23 + src/diffpy/__init__.py | 1 - src/diffpy/pdfgui/__init__.py | 1 - src/diffpy/pdfgui/applications/pdfgui.py | 7 +- src/diffpy/pdfgui/control/calculation.py | 34 +- src/diffpy/pdfgui/control/constraint.py | 20 +- src/diffpy/pdfgui/control/controlerrors.py | 26 +- src/diffpy/pdfgui/control/fitdataset.py | 45 +- src/diffpy/pdfgui/control/fitstructure.py | 95 +- src/diffpy/pdfgui/control/fitting.py | 76 +- src/diffpy/pdfgui/control/organizer.py | 32 +- src/diffpy/pdfgui/control/parameter.py | 18 +- src/diffpy/pdfgui/control/pdfcomponent.py | 4 +- src/diffpy/pdfgui/control/pdfdataset.py | 20 +- src/diffpy/pdfgui/control/pdfguicontrol.py | 82 +- src/diffpy/pdfgui/control/pdfguimacros.py | 1 - src/diffpy/pdfgui/control/pdflist.py | 17 +- src/diffpy/pdfgui/control/pdfstructure.py | 16 +- src/diffpy/pdfgui/control/plotter.py | 46 +- src/diffpy/pdfgui/control/structureviewer.py | 23 +- src/diffpy/pdfgui/gui/aboutdialog.py | 8 +- src/diffpy/pdfgui/gui/adddatapanel.py | 5 +- src/diffpy/pdfgui/gui/addphasepanel.py | 11 +- src/diffpy/pdfgui/gui/blankpanel.py | 1 - src/diffpy/pdfgui/gui/bondangledialog.py | 4 +- src/diffpy/pdfgui/gui/bondlengthdialog.py | 4 +- .../pdfgui/gui/datasetconfigurepanel.py | 8 +- .../pdfgui/gui/datasetconstraintpanel.py | 6 +- src/diffpy/pdfgui/gui/debugoptions.py | 16 +- src/diffpy/pdfgui/gui/errorreportdialog.py | 6 +- .../gui/errorreportdialog_control_fix.py | 3 +- src/diffpy/pdfgui/gui/errorwrapper.py | 6 +- src/diffpy/pdfgui/gui/extendedplotframe.py | 37 +- src/diffpy/pdfgui/gui/fitnotebookpanel.py | 3 +- src/diffpy/pdfgui/gui/fittree.py | 52 +- src/diffpy/pdfgui/gui/main.py | 9 +- src/diffpy/pdfgui/gui/mainframe.py | 68 +- src/diffpy/pdfgui/gui/parameterspanel.py | 17 +- src/diffpy/pdfgui/gui/pdfguiglobals.py | 6 +- src/diffpy/pdfgui/gui/pdfpanel.py | 11 +- src/diffpy/pdfgui/gui/phaseconfigurepanel.py | 5 +- .../pdfgui/gui/phaseconstraintspanel.py | 5 +- src/diffpy/pdfgui/gui/phasepanelutils.py | 46 +- src/diffpy/pdfgui/gui/phaseresultspanel.py | 3 +- src/diffpy/pdfgui/gui/plotpanel.py | 5 +- src/diffpy/pdfgui/gui/preferencespanel.py | 5 +- src/diffpy/pdfgui/gui/sgconstraindialog.py | 1 + src/diffpy/pdfgui/gui/sgstructuredialog.py | 1 + src/diffpy/pdfgui/gui/tooltips.py | 4 +- src/diffpy/pdfgui/gui/windowperspective.py | 1 - .../pdfgui/gui/wxextensions/__init__.py | 4 +- .../gui/wxextensions/autowidthlabelsgrid.py | 6 +- .../pdfgui/gui/wxextensions/listctrls.py | 27 +- .../pdfgui/gui/wxextensions/paneldialog.py | 21 +- .../pdfgui/gui/wxextensions/textctrlutils.py | 1 - .../pdfgui/gui/wxextensions/validators.py | 9 +- src/diffpy/pdfgui/gui/wxextensions/wx12.py | 4 +- src/diffpy/pdfgui/tui.py | 1 - src/diffpy/pdfgui/utils.py | 7 +- src/diffpy/pdfgui/version.py | 1 - tests/test_aboutdialog.py | 5 +- tests/test_calculation.py | 6 +- tests/test_constraint.py | 14 +- tests/test_datasetpanels.py | 5 +- tests/test_dopingseriespanel.py | 5 +- tests/test_extendedplotframe.py | 5 +- tests/test_fitdataset.py | 8 +- tests/test_fitstructure.py | 23 +- tests/test_insertrowsdialog.py | 5 +- tests/test_loadproject.py | 16 +- tests/test_mainframe.py | 5 +- tests/test_parameter.py | 5 +- tests/test_parameterspanel.py | 5 +- tests/test_pdfdataset.py | 8 +- tests/test_pdfguicontrol.py | 6 +- tests/test_pdfstructure.py | 13 +- tests/test_phaseconfigurepanel.py | 5 +- tests/test_showphasenotebookpanel.py | 6 +- tests/test_structureviewer.py | 15 +- tests/test_temperatureseriespanel.py | 5 +- tests/test_version.py | 6 +- tests/testutils.py | 6 +- 88 files changed, 6125 insertions(+), 3624 deletions(-) create mode 100644 news/updatepcmt.rst diff --git a/.codecov.yml b/.codecov.yml index 5a94096e..4af5eb24 100644 --- a/.codecov.yml +++ b/.codecov.yml @@ -1,14 +1,14 @@ coverage: status: - project: # more options at https://docs.codecov.com/docs/commit-status + project: # more options at https://docs.codecov.com/docs/commit-status default: target: auto # use the coverage from the base commit, fail if coverage is lower - threshold: 0% # allow the coverage to drop by + threshold: 0% # allow the coverage to drop by comment: layout: " diff, flags, files" behavior: default require_changes: false - require_base: false # [true :: must have a base report to post] - require_head: false # [true :: must have a head report to post] + require_base: false # [true :: must have a base report to post] + require_head: false # [true :: must have a head report to post] hide_project_coverage: false # [true :: only show coverage on the git diff aka patch coverage] diff --git a/.pre-commit-config.yaml b/.pre-commit-config.yaml index 9cf0556f..0e4a84d1 100644 --- a/.pre-commit-config.yaml +++ b/.pre-commit-config.yaml @@ -1,14 +1,14 @@ default_language_version: - python: python3 + python: python3 ci: - autofix_commit_msg: | - [pre-commit.ci] auto fixes from pre-commit hooks - autofix_prs: true - autoupdate_branch: 'pre-commit-autoupdate' - autoupdate_commit_msg: '[pre-commit.ci] pre-commit autoupdate' - autoupdate_schedule: monthly - skip: [no-commit-to-branch] - submodules: false + autofix_commit_msg: | + [pre-commit.ci] auto fixes from pre-commit hooks + autofix_prs: true + autoupdate_branch: "pre-commit-autoupdate" + autoupdate_commit_msg: "[pre-commit.ci] pre-commit autoupdate" + autoupdate_schedule: monthly + skip: [no-commit-to-branch] + submodules: false repos: - repo: https://github.com/pre-commit/pre-commit-hooks rev: v4.6.0 @@ -47,6 +47,20 @@ repos: - repo: https://github.com/codespell-project/codespell rev: v2.3.0 hooks: - - id: codespell - additional_dependencies: - - tomli + - id: codespell + additional_dependencies: + - tomli + # prettier - multi formatter for .json, .yml, and .md files + - repo: https://github.com/pre-commit/mirrors-prettier + rev: f12edd9c7be1c20cfa42420fd0e6df71e42b51ea # frozen: v4.0.0-alpha.8 + hooks: + - id: prettier + additional_dependencies: + - "prettier@^3.2.4" + # docformatter - PEP 257 compliant docstring formatter + - repo: https://github.com/s-weigand/docformatter + rev: 5757c5190d95e5449f102ace83df92e7d3b06c6c + hooks: + - id: docformatter + additional_dependencies: [tomli] + args: [--in-place, --config, ./pyproject.toml] diff --git a/doc/manual/extractEquations.py b/doc/manual/extractEquations.py index 8a5923c0..6be47249 100644 --- a/doc/manual/extractEquations.py +++ b/doc/manual/extractEquations.py @@ -37,6 +37,7 @@ def loadEquations(): """Search for equation codes preceded by @EquationMark macro. + Store equation codes in rc['eqns']. """ lines = [] @@ -116,6 +117,7 @@ def convertToPNG(texfile): def getBoundingBox(psfilename): """Run ghostscript to obtain effective bounding box of psfilename. + Return a list of bounding box coordinates. """ cmd = "gs -dNOPAUSE -dBATCH -q -sDEVICE=bbox %r" % psfilename @@ -132,6 +134,7 @@ def getBoundingBox(psfilename): def getPageBoundingBox(psfilename): """Obtain bounding box value defined in psfilename. + Return a list of bounding box coordinates. """ import re diff --git a/doc/manual/fixHTMLCode.py b/doc/manual/fixHTMLCode.py index 0495fa40..3929573a 100644 --- a/doc/manual/fixHTMLCode.py +++ b/doc/manual/fixHTMLCode.py @@ -25,7 +25,7 @@ def eqreplace(mx): - """helper function to replace equation marks. + """Helper function to replace equation marks. mx -- regular expression match object @@ -41,6 +41,7 @@ def eqreplace(mx): def replaceEquationMarks(s): """Replace equation marks in given string. + Return modified string. """ s1 = re.sub(eqmark, eqreplace, s) diff --git a/doc/manual/html/pdfgui.html b/doc/manual/html/pdfgui.html index 5c4a963f..8d7eaacd 100644 --- a/doc/manual/html/pdfgui.html +++ b/doc/manual/html/pdfgui.html @@ -1,6 +1,6 @@ - - - -PDFgui user guide, release 2.0, May 2023 - - - - - - - - - - - - - - - -

PDFgui user guide

-

2.0 release

-

May 2023

-C. L. Farrow, P. Juhás, J. W. Liu, D. Bryndin, E. S. Božin,
-J. Bloch, Th. Proffen, and S. J. L. Billinge
- - - -
- - - - - - - - -
[ < ][ > ]   [Contents][Index][ ? ]
- -

Acknowledgments

- -

This software was originally developed by the Billinge group as part -of the Distributed Data Analysis of Neutron Scattering Experiments -(DANSE) project funded by the US National Science Foundation under -grant DMR-0520547. Developments of PDFfit2 were funded by NSF grant -DMR-0304391 in the Billinge group, and with support from Michigan State -University and Columbia University. Any opinions, findings, and conclusions -or recommendations expressed in this material are those of the author(s) -and do not necessarily reflect the views of the respective funding bodies. -Subsequent development was done in the Billinge group at Columbia University -and then in collaboration between the Billinge group at Columbia and Pavol -Juhas at Brookhaven National Laboratory. Moving forward, PDFgui will be -maintained as a community project with contributions welcomed from many people. -

-

Several of the examples in the tutorial part were made possible and benefited from samples -synthesized by J. F. Mitchell, and from data collected and processed by M. -Schmidt, P. G. Radaelli, and X. Qiu. -

-

If you use this program to do productive scientific research that leads -to publication, we ask that you acknowledge use of the program by citing -the following paper in your publication: -

-
-

C. L. Farrow, P. Juhás, J. W. Liu, D. Bryndin, E. S. Božin, -J. Bloch, Th. Proffen and S. J. L. Billinge, -PDFfit2 and PDFgui: computer programs for studying nanostructure in crystals, -J. Phys.: Condens. Matter, 19, 335219 (2007) -

- -

Up to the release 1.1.2 (February 2017) the copyright was held by -the institutions that hosted the work as follows: -Copyright 2006-2007, Board of Trustees of Michigan State University, -Copyright 2008-2012, Board of Trustees of Columbia University in the -city of New York. -Copyright 2013, Brookhaven National Laboratory (Copyright holder -indicated in each source file). -

-

As of February 2017, and the 1.1.2 release, PDFgui has moved to a shared copyright model. -PDFgui uses a shared copyright model. Each contributor maintains copyright over their -contributions to PDFgui. But, it is important to note that these contributions are -typically only changes to the repositories. Thus, the PDFgui source code, in its entirety, -is not the copyright of any single person or institution. Instead, it is the collective -copyright of the entire PDFgui Development Team. If individual contributors want to -maintain a record of what changes/contributions they have specific copyright on, they -should indicate their copyright in the commit message of the change, when they commit -the change to one of the PDFgui repositories. -The PDFgui Development Team is the set of all contributors to the PDFgui project. -A full list can be obtained from the git version control logs. -For more information please visit https://www.diffpy.org -or contact Prof. Simon Billinge at sb2896@columbia.edu. -

- - - -

Preface

- -

Using PDFgui and PDFfit2

-

Redistribution and use in source and binary forms, with or without -modification, are permitted provided that the following conditions are met: -

- -

Redistributions of source code must retain the above copyright notice, this -list of conditions and the following disclaimer. -

- -

Redistributions in binary form must reproduce the above copyright notice, this -list of conditions and the following disclaimer in the documentation and/or -other materials provided with the distribution. -

- -

Neither the names of COLUMBIA UNIVERSITY, MICHIGAN STATE UNIVERSITY nor the -names of their contributors may be used to endorse or promote products derived -from this software without specific prior written permission. -

- - -

Disclaimer

- -

THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS -"AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT -LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR -A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT -OWNER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, -SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED -TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR -PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF -LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING -NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS -SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. -

- - - - - - - - - - - -
1 Introduction   -
2 Quick start   -
3 Examples and tutorials   -
4 Extras   -
5 PDFgui reference sheets   -
Index   -
- - - -
- - - - - - - - - - - - - - - -
[ << ][ < ][ Up ][ > ][ >> ]         [Top][Contents][Index][ ? ]
- -

1 Introduction

- - -

PDFgui is a graphical interface built on the PDFfit2 engine, which is a program -and programming library for real-space refinement of crystal structures based -on the atomic pair distribution function (PDF) method. PDFgui organizes fits -and simplifies many data analysis tasks, such as configuring and plotting -multiple fits. PDFfit2 is capable of fitting a theoretical three dimensional -structure to atomic pair distribution function data and is ideal for nanoscale -investigations. The fit system accounts for lattice constants, atomic positions -and anisotropic atomic displacement parameters, correlated atomic motion, and -experimental factors that may affect the data. The atomic positions and thermal -coefficients can be constrained to follow symmetry requirements of an arbitrary -space group. The PDFfit2 engine is written in C++ and accessible via Python, -allowing it to inter-operate with other Python programs. -

- - - - - - - - -
1.1 PDFfit2   -
1.2 PDFgui   -
1.3 Availability   -
1.4 Installation   -
1.5 What is new   -
1.6 Community   -
- -
- - - - - - - - - - - - - - - -
[ << ][ < ][ Up ][ > ][ >> ]         [Top][Contents][Index][ ? ]
- -

1.1 PDFfit2

- - -

PDFfit2 is a major upgrade to PDFfit, and inherits many of its -features. PDFfit is capable of fitting a theoretical three-dimensional -structure to an experimentally determined PDF. It can simultaneously -fit multiple structures, accounting for different structural phases -in a material. PDFfit has a constraint system that allows expressing -structure variables as simple functions of fitted parameters. PDFfit -structure variables include lattice constants, data and phase scale -factors, atomic site occupation, anisotropic atomic displacement -parameters (ADPs), and atomic vibrational correlations. PDFfit has a built-in -FORTRAN-style command language that understands simple FOR loops and -some built in arithmetic functions. -

-

The original PDFfit was written in FORTRAN-77, which imposes some -limitations on the program. For example, it uses fixed-size arrays -for internal storage. This precludes the analysis of structures with -large cells without modifying the code. Though the constraint system -is powerful, it requires that a constraint equation be accompanied -by its first derivative. This places the burden of determining the -derivatives on the user, which can introduce errors that lead to -instability in the convergence. Furthermore, the code is monolithic, -not easily extensible and hard to integrate with external programs. -

-

The primary focus of PDFfit2 development was to remedy the limitations of -PDFfit while extending its functionality. The old PDFfit engine has been -completely rewritten in C++, and many bugs have been fixed. The new engine -uses dynamic memory allocation so that the size of the structure or extent -of the fit-range of the PDF is limited only by the physical memory available. -The constraint system has also been upgraded. The program automatically -computes the analytical derivatives of the constraints that are required by -the minimization routine. This simplifies user input and reduces the -possibility of errors. In addition, new fitting parameters for handling -dynamic atomic correlations and experimental resolution have been introduced -as well. -

-

Instead of rewriting the PDFfit command interpreter, which is used -to define the fitting problem and to control and run the refinement, -its functions are carried out using the Python language -(https://www.python.org). Python is a powerful, cross-platform, -open-source interpreted programming language (i.e., it does not need -to be compiled to run, similar to scripting) that emphasizes -object-oriented and modular design. PDFfit2 scripts written in -Python syntax take the place of PDFfit macros and the Python -interpreter can handle everything that the old interpreter could, -and more. Using Python as an interpreter allows PDFfit2 to be -combined with and enhanced by other Python libraries. We make use -of this capability with PDFgui as described below. -

- -
- - - - - - - - - - - - - - - -
[ << ][ < ][ Up ][ > ][ >> ]         [Top][Contents][Index][ ? ]
- -

1.2 PDFgui

- - -

The PDFfit2 engine can be used either directly from the Python command line, or -as part of larger and more complex software applications. The first application -built on PDFfit2 is PDFgui, a graphical environment for PDF fitting. -

-
- - - - - - - - - - - - - - - -
[ << ][ < ][ Up ][ > ][ >> ]         [Top][Contents][Index][ ? ]
-

1.2.1 Design principles

- -

PDFgui has been designed to provide users with an easy-to-use yet powerful -interface for fitting structure models to PDF data. It makes use of an -object-oriented architecture, which makes it highly extensible and -maintainable. This allows for powerful usability features such as real-time -plotting. PDFgui has been designed with multitasking in mind. It is -multi-threaded so that the work being done by the PDFfit2 engine does not -interfere with the tasks of the user interface. -

-

PDFgui is written in the Python programming language. Python features a relaxed -and friendly syntax, supports “write once, run anywhere” portability, and has -extensive libraries and modules for virtually every task. Software codes -written in a variety of programming languages can be bound into Python, which -allows them to be used together. Python is becoming a popular choice in the -scientific computation community. -

-

PDFgui’s interface is built using wxPython (https://www.wxpython.org), the -Python package for wxWidgets, a mature cross-platform GUI library. Graphical -applications written in wxPython provide a look and feel native to the platform -on which they are run. PDFgui is designed to run on Windows, Mac OS, Linux, -and all major Unix systems. -

-
- - - - - - - - - - - - - - - -
[ << ][ < ][ Up ][ > ][ >> ]         [Top][Contents][Index][ ? ]
-

1.2.2 Capabilities

- -

PDFgui contains all of the functionality of PDFfit2 along with additional -enhancements for usability. Mundane tasks are handled by the program and -difficult tasks are made simple. PDFgui can manage multiple fits at once. Each -fit can have multiple experimental data sets and structure models. Fits in a -sequence can call upon other fits for their starting parameters, and configured -fits can be queued to run while the user is away. All the initial, final, and -intermediate data are stored in a platform independent project file that can be -loaded on any computer. All management tasks, such as fit creation, -configuration, modification, and visualization, can be done through the -graphical interface. -

-

PDFgui supports space group operations. Users can define an asymmetric unit -and let PDFgui expand it to a full cell with all symmetry related positions. -PDFgui can also generate symmetry constraints for atom positions and atomic -ADPs. Users just need to specify the space group, and the program will identify -equivalent sites and generate constraint equations for their coordinates and -temperature factors to keep the structure consistent with the symmetry -requirements. This can be done either for all atoms in the structure or for an -arbitrary subset - for example when it is known that only a certain species -show a local distortion. The code for space group definitions was provided by -the Python Macromolecular Library (mmLib, -http://pymmlib.sourceforge.net). This was extened to include -non-standard space groups using the Computational Crystallography Toolbox -(cctbx, https://cctbx.github.io). PDFgui also supports supercell -expansion of a normal unit cell. -

-

PDFgui uses the matplotlib (https://matplotlib.org) Python -package for 2D plotting of data and results. Matplotlib has a friendly -interface so the user can quickly and easily view the results of a fitting. -PDFgui lets users plot data from a series of fits and plot it against selected -meta-data (temperature, doping, etc.), plot the results of several fits in the -same window, plot the PDF in real time as the fitting is running, plot the -parameters or variables in real time as the refinement evolves, and save plots -in common image formats or export the data to a text file. PDFgui can be -configured to use one of many structure visualization packages, such as AtomEye -(http://li.mit.edu/A/Graphics/A/) or PyMOL -(https://www.pymol.org). -

-

PDFgui supports built-in macros for advanced fits. For a set of experimental -data from one system at different temperatures or doping levels, PDFgui can -expand a template fit to a series of related fits. Another PDFgui macro makes -it easy to set up boxcar fits, where the same model is fit over different -r-ranges of the PDF data. -

-
- - - - - - - - - - - - - - - -
[ << ][ < ][ Up ][ > ][ >> ]         [Top][Contents][Index][ ? ]
- -

1.3 Availability

- - -

PDFfit2 and PDFgui are open source and distributed under a BSD license. They -run on Windows, Mac OS, Linux, and all major Unix systems. The source code is -freely available. For more information please contact Professor Simon Billinge -(sb2896@columbia.edu) or consult the web-page -https://www.diffpy.org. News of updates and releases will be posted at -this website and on the diffpy-users group at -https://groups.google.com/d/forum/diffpy-users. -

-
- - - - - - - - - - - - - - - -
[ << ][ < ][ Up ][ > ][ >> ]         [Top][Contents][Index][ ? ]
- -

1.4 Installation

- - -

PDFgui is included as a part of DiffPy, a suite of Python and C++ -libraries for structure analysis from diffraction data. For more -information about DiffPy products visit the project homepage at -https://www.diffpy.org. -

- - - - -
1.4.1 Installation for Anaconda Python   -
1.4.2 Configuration of structure viewer   -
1.4.3 Installation from sources   -
- -
- - - - - - - - - - - - - - - -
[ << ][ < ][ Up ][ > ][ >> ]         [Top][Contents][Index][ ? ]
- -

1.4.1 Installation for Anaconda Python

- -

As of version 1.1 PDFgui is distributed as a pre-built package for -Anaconda Python. This method makes it -easier to distribute software updates and also results in the same -installation procedure on all supported platforms. -

-

To install PDFgui, download and install Anaconda for Python 2.7 from -https://www.anaconda.com/download. When ready open a terminal -application (or Anaconda Command Prompt on Windows) and use the -conda package manager to install PDFgui from the “diffpy” -channel of Anaconda packages -

-
-
conda config --add channels diffpy
+  
+    PDFgui user guide, release 2.0, May 2023
+
+    
+    
+    
+    
+    
+    
+    
+  
+
+  
+    
PDFgui user guide

+    
2.0 release

+    
May 2023

+    C. L. Farrow, P. Juhás, J. W. Liu, D. Bryndin, E. S. Božin,

+    J. Bloch, Th. Proffen, and S. J. L. Billinge

+
+    

+    
+    
+      
+        
+        
+        
+        
+        
+        
+      
+    
[ < ]
+          [
+            > ]
+         
+          [Contents]
+        
+          [Index]
+        
+          [ ? ]
+        

+    
+    
Acknowledgments

+    
+    

+      This software was originally developed by the Billinge group as part of
+      the Distributed Data Analysis of Neutron Scattering Experiments (DANSE)
+      project funded by the US National Science Foundation under grant
+      DMR-0520547. Developments of PDFfit2 were funded by NSF grant DMR-0304391
+      in the Billinge group, and with support from Michigan State University and
+      Columbia University. Any opinions, findings, and conclusions or
+      recommendations expressed in this material are those of the author(s) and
+      do not necessarily reflect the views of the respective funding bodies.
+      Subsequent development was done in the Billinge group at Columbia
+      University and then in collaboration between the Billinge group at
+      Columbia and Pavol Juhas at Brookhaven National Laboratory. Moving
+      forward, PDFgui will be maintained as a community project with
+      contributions welcomed from many people.
+    

+    

+      Several of the examples in the tutorial part were made possible and
+      benefited from samples synthesized by J. F. Mitchell, and from data
+      collected and processed by M. Schmidt, P. G. Radaelli, and X. Qiu.
+    

+    

+      If you use this program to do productive scientific research that leads to
+      publication, we ask that you acknowledge use of the program by citing the
+      following paper in your publication:
+    

+    

+      

+        C. L. Farrow, P. Juhás, J. W. Liu, D. Bryndin, E. S. Božin, J. Bloch,
+        Th. Proffen and S. J. L. Billinge,
+        PDFfit2 and PDFgui: computer programs for studying nanostructure in
+          crystals, J. Phys.: Condens. Matter, 19, 335219 (2007)
+      

+    

+
+    

+      Up to the release 1.1.2 (February 2017) the copyright was held by the
+      institutions that hosted the work as follows: Copyright 2006-2007, Board
+      of Trustees of Michigan State University, Copyright 2008-2012, Board of
+      Trustees of Columbia University in the city of New York. Copyright 2013,
+      Brookhaven National Laboratory (Copyright holder indicated in each source
+      file).
+    

+    
+    

+      As of February 2017, and the 1.1.2 release, PDFgui has moved to a shared
+      copyright model. PDFgui uses a shared copyright model. Each contributor
+      maintains copyright over their contributions to PDFgui. But, it is
+      important to note that these contributions are typically only changes to
+      the repositories. Thus, the PDFgui source code, in its entirety, is not
+      the copyright of any single person or institution. Instead, it is the
+      collective copyright of the entire PDFgui Development Team. If individual
+      contributors want to maintain a record of what changes/contributions they
+      have specific copyright on, they should indicate their copyright in the
+      commit message of the change, when they commit the change to one of the
+      PDFgui repositories. The PDFgui Development Team is the set of all
+      contributors to the PDFgui project. A full list can be obtained from the
+      git version control logs. For more information please visit
+      https://www.diffpy.org or contact
+      Prof. Simon Billinge at
+      sb2896@columbia.edu.
+    

+
+    
+    
Preface

+    
+    
Using PDFgui and PDFfit2

+    

+      Redistribution and use in source and binary forms, with or without
+      modification, are permitted provided that the following conditions are
+      met:
+    

+
+    

+      Redistributions of source code must retain the above copyright notice,
+      this list of conditions and the following disclaimer.
+    

+
+    

+      Redistributions in binary form must reproduce the above copyright notice,
+      this list of conditions and the following disclaimer in the documentation
+      and/or other materials provided with the distribution.
+    

+
+    

+      Neither the names of COLUMBIA UNIVERSITY, MICHIGAN STATE UNIVERSITY nor
+      the names of their contributors may be used to endorse or promote products
+      derived from this software without specific prior written permission.
+    

+
+    
+    
Disclaimer

+
+    

+      THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS
+      "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT
+      NOT LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR
+      A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT OWNER
+      OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+      EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+      PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+      PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+      LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+      NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+      SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+    

+    
+    
+
+    
+      
+        
+        
+        
+      
+      
+        
+        
+        
+      
+      
+        
+        
+        
+      
+      
+        
+        
+        
+      
+      
+        
+        
+        
+      
+      
+        
+        
+        
+      
+    

+          1 Introduction
+          

+          2 Quick start
+          

+          3 Examples and tutorials
+          
4 Extras  

+          5 PDFgui reference sheets
+          
Index  

+
+    

+    
+    
+      
+        
+        
+        
+        
+        
+        
+        
+        
+        
+        
+        
+        
+        
+      
+    

+          [
+            << ]
+        
+          [ < ]
+        
+          [ Up ]
+        
+          [ > ]
+        
+          [ >> ]
+            
+          [Top]
+        
+          [Contents]
+        
+          [Index]
+        
+          [ ? ]
+        

+    
+    
1 Introduction

+    
+
+    

+      PDFgui is a graphical interface built on the PDFfit2 engine, which is a
+      program and programming library for real-space refinement of crystal
+      structures based on the atomic pair distribution function (PDF) method.
+      PDFgui organizes fits and simplifies many data analysis tasks, such as
+      configuring and plotting multiple fits. PDFfit2 is capable of fitting a
+      theoretical three dimensional structure to atomic pair distribution
+      function data and is ideal for nanoscale investigations. The fit system
+      accounts for lattice constants, atomic positions and anisotropic atomic
+      displacement parameters, correlated atomic motion, and experimental
+      factors that may affect the data. The atomic positions and thermal
+      coefficients can be constrained to follow symmetry requirements of an
+      arbitrary space group. The PDFfit2 engine is written in C++ and accessible
+      via Python, allowing it to inter-operate with other Python programs.
+    

+
+    
+      
+        
+        
+        
+      
+      
+        
+        
+        
+      
+      
+        
+        
+        
+      
+      
+        
+        
+        
+      
+      
+        
+        
+        
+      
+      
+        
+        
+        
+      
+    
1.1 PDFfit2  
1.2 PDFgui  

+          1.3 Availability
+          

+          1.4 Installation
+          

+          1.5 What is new
+          

+          1.6 Community
+          

+
+    

+    
+    
+      
+        
+        
+        
+        
+        
+        
+        
+        
+        
+        
+        
+        
+        
+      
+    

+          [
+            << ]
+        
+          [
+            < ]
+        
+          [ Up ]
+        
+          [ > ]
+        
+          [ >> ]
+            
+          [Top]
+        
+          [Contents]
+        
+          [Index]
+        
+          [ ? ]
+        

+    
+    
1.1 PDFfit2

+    
+
+    

+      PDFfit2 is a major upgrade to PDFfit, and inherits many of its features.
+      PDFfit is capable of fitting a theoretical three-dimensional structure to
+      an experimentally determined PDF. It can simultaneously fit multiple
+      structures, accounting for different structural phases in a material.
+      PDFfit has a constraint system that allows expressing structure variables
+      as simple functions of fitted parameters. PDFfit structure variables
+      include lattice constants, data and phase scale factors, atomic site
+      occupation, anisotropic atomic displacement parameters (ADPs), and atomic
+      vibrational correlations. PDFfit has a built-in FORTRAN-style command
+      language that understands simple FOR loops and some built in arithmetic
+      functions.
+    

+    

+      The original PDFfit was written in FORTRAN-77, which imposes some
+      limitations on the program. For example, it uses fixed-size arrays for
+      internal storage. This precludes the analysis of structures with large
+      cells without modifying the code. Though the constraint system is
+      powerful, it requires that a constraint equation be accompanied by its
+      first derivative. This places the burden of determining the derivatives on
+      the user, which can introduce errors that lead to instability in the
+      convergence. Furthermore, the code is monolithic, not easily extensible
+      and hard to integrate with external programs.
+    

+    

+      The primary focus of PDFfit2 development was to remedy the limitations of
+      PDFfit while extending its functionality. The old PDFfit engine has been
+      completely rewritten in C++, and many bugs have been fixed. The new engine
+      uses dynamic memory allocation so that the size of the structure or extent
+      of the fit-range of the PDF is limited only by the physical memory
+      available. The constraint system has also been upgraded. The program
+      automatically
+      computes the analytical derivatives of the constraints that are required
+      by the minimization routine. This simplifies user input and reduces the
+      possibility of errors. In addition, new fitting parameters for handling
+      dynamic atomic correlations and experimental resolution have been
+      introduced as well.
+    

+    

+      Instead of rewriting the PDFfit command interpreter, which is used to
+      define the fitting problem and to control and run the refinement, its
+      functions are carried out using the Python language (https://www.python.org). Python is a powerful, cross-platform, open-source interpreted
+      programming language (i.e., it does not need to be compiled to run,
+      similar to scripting) that emphasizes object-oriented and modular design.
+      PDFfit2 scripts written in Python syntax take the place of PDFfit macros
+      and the Python interpreter can handle everything that the old interpreter
+      could, and more. Using Python as an interpreter allows PDFfit2 to be
+      combined with and enhanced by other Python libraries. We make use of this
+      capability with PDFgui as described below.
+    

+
+    

+    
+    
+      
+        
+        
+        
+        
+        
+        
+        
+        
+        
+        
+        
+        
+        
+      
+    

+          [
+            << ]
+        
+          [
+            < ]
+        
+          [ Up ]
+        
+          [
+            > ]
+        
+          [ >> ]
+            
+          [Top]
+        
+          [Contents]
+        
+          [Index]
+        
+          [ ? ]
+        

+    
+    
1.2 PDFgui

+    
+
+    

+      The PDFfit2 engine can be used either directly from the Python command
+      line, or as part of larger and more complex software applications. The
+      first application built on PDFfit2 is PDFgui, a graphical environment for
+      PDF fitting.
+    

+    

+    
+    
+      
+        
+        
+        
+        
+        
+        
+        
+        
+        
+        
+        
+        
+        
+      
+    

+          [
+            << ]
+        
+          [ < ]
+        
+          [ Up ]
+        
+          [
+            > ]
+        
+          [ >> ]
+            
+          [Top]
+        
+          [Contents]
+        
+          [Index]
+        
+          [ ? ]
+        

+    
1.2.1 Design principles

+
+    

+      PDFgui has been designed to provide users with an easy-to-use yet powerful
+      interface for fitting structure models to PDF data. It makes use of an
+      object-oriented architecture, which makes it highly extensible and
+      maintainable. This allows for powerful usability features such as
+      real-time plotting. PDFgui has been designed with multitasking in mind. It
+      is multi-threaded so that the work being done by the PDFfit2 engine does
+      not interfere with the tasks of the user interface.
+    

+    

+      PDFgui is written in the Python programming language. Python features a
+      relaxed and friendly syntax, supports “write once, run
+      anywhere” portability, and has extensive libraries and modules for
+      virtually every task. Software codes written in a variety of programming
+      languages can be bound into Python, which allows them to be used together.
+      Python is becoming a popular choice in the scientific computation
+      community.
+    

+    

+      PDFgui’s interface is built using wxPython (https://www.wxpython.org), the Python package for wxWidgets, a mature cross-platform GUI library.
+      Graphical applications written in wxPython provide a look and feel native
+      to the platform on which they are run. PDFgui is designed to run on
+      Windows, Mac OS, Linux, and all major Unix systems.
+    

+    

+    
+    
+      
+        
+        
+        
+        
+        
+        
+        
+        
+        
+        
+        
+        
+        
+      
+    

+          [
+            << ]
+        
+          [
+            < ]
+        
+          [ Up ]
+        
+          [
+            > ]
+        
+          [ >> ]
+            
+          [Top]
+        
+          [Contents]
+        
+          [Index]
+        
+          [ ? ]
+        

+    
1.2.2 Capabilities

+
+    

+      PDFgui contains all of the functionality of PDFfit2 along with additional
+      enhancements for usability. Mundane tasks are handled by the program and
+      difficult tasks are made simple. PDFgui can manage multiple fits at once.
+      Each fit can have multiple experimental data sets and structure models.
+      Fits in a sequence can call upon other fits for their starting parameters,
+      and configured fits can be queued to run while the user is away. All the
+      initial, final, and intermediate data are stored in a platform independent
+      project file that can be loaded on any computer. All management tasks,
+      such as fit creation, configuration, modification, and visualization, can
+      be done through the graphical interface.
+    

+    

+      PDFgui supports space group operations. Users can define an asymmetric
+      unit and let PDFgui expand it to a full cell with all symmetry related
+      positions. PDFgui can also generate symmetry constraints for atom
+      positions and atomic ADPs. Users just need to specify the space group, and
+      the program will identify equivalent sites and generate constraint
+      equations for their coordinates and temperature factors to keep the
+      structure consistent with the symmetry requirements. This can be done
+      either for all atoms in the structure or for an arbitrary subset - for
+      example when it is known that only a certain species show a local
+      distortion. The code for space group definitions was provided by the
+      Python Macromolecular Library (mmLib,
+      http://pymmlib.sourceforge.net). This was extened to include non-standard space groups using the
+      Computational Crystallography Toolbox (cctbx,
+      https://cctbx.github.io). PDFgui
+      also supports supercell expansion of a normal unit cell.
+    

+    

+      PDFgui uses the matplotlib (https://matplotlib.org) Python package for 2D plotting of data and results. Matplotlib has a
+      friendly interface so the user can quickly and easily view the results of
+      a fitting. PDFgui lets users plot data from a series of fits and plot it
+      against selected meta-data (temperature, doping, etc.), plot the results
+      of several fits in the same window, plot the PDF in real time as the
+      fitting is running, plot the parameters or variables in real time as the
+      refinement evolves, and save plots in common image formats or export the
+      data to a text file. PDFgui can be configured to use one of many structure
+      visualization packages, such as AtomEye (http://li.mit.edu/A/Graphics/A/) or PyMOL (https://www.pymol.org).
+    

+    

+      PDFgui supports built-in macros for advanced fits. For a set of
+      experimental data from one system at different temperatures or doping
+      levels, PDFgui can expand a template fit to a series of related fits.
+      Another PDFgui macro makes it easy to set up boxcar fits, where the same
+      model is fit over different r-ranges of the PDF data.
+    

+    

+    
+    
+      
+        
+        
+        
+        
+        
+        
+        
+        
+        
+        
+        
+        
+        
+      
+    

+          [
+            << ]
+        
+          [
+            < ]
+        
+          [ Up ]
+        
+          [
+            > ]
+        
+          [ >> ]
+            
+          [Top]
+        
+          [Contents]
+        
+          [Index]
+        
+          [ ? ]
+        

+    
+    
1.3 Availability

+    
+
+    

+      PDFfit2 and PDFgui are open source and distributed under a BSD license.
+      They run on Windows, Mac OS, Linux, and all major Unix systems. The source
+      code is freely available. For more information please contact Professor
+      Simon Billinge (sb2896@columbia.edu) or consult the web-page
+      https://www.diffpy.org. News of
+      updates and releases will be posted at this website and on the
+      diffpy-users group at
+      https://groups.google.com/d/forum/diffpy-users.
+    

+    

+    
+    
+      
+        
+        
+        
+        
+        
+        
+        
+        
+        
+        
+        
+        
+        
+      
+    

+          [
+            << ]
+        
+          [
+            < ]
+        
+          [ Up ]
+        
+          [
+            > ]
+        
+          [ >> ]
+            
+          [Top]
+        
+          [Contents]
+        
+          [Index]
+        
+          [ ? ]
+        

+    
+    
1.4 Installation

+    
+
+    

+      PDFgui is included as a part of DiffPy, a suite of Python and C++
+      libraries for structure analysis from diffraction data. For more
+      information about DiffPy products visit the project homepage at
+      https://www.diffpy.org.
+    

+    
+      
+        
+        
+        
+      
+      
+        
+        
+        
+      
+      
+        
+        
+        
+      
+    

+          1.4.1 Installation for Anaconda Python
+          

+          1.4.2 Configuration of structure viewer
+          

+          1.4.3 Installation from sources
+          

+
+    

+    
+    
+      
+        
+        
+        
+        
+        
+        
+        
+        
+        
+        
+        
+        
+        
+      
+    

+          [
+            << ]
+        
+          [
+            < ]
+        
+          [ Up ]
+        
+          [
+            > ]
+        
+          [ >> ]
+            
+          [Top]
+        
+          [Contents]
+        
+          [Index]
+        
+          [ ? ]
+        

+    
+    
1.4.1 Installation for Anaconda Python

+
+    

+      As of version 1.1 PDFgui is distributed as a pre-built package for
+      Anaconda Python. This method makes
+      it easier to distribute software updates and also results in the same
+      installation procedure on all supported platforms.
+    

+    

+      To install PDFgui, download and install Anaconda for Python 2.7 from
+      https://www.anaconda.com/download. When ready open a terminal application (or
+      Anaconda Command Prompt on Windows) and use the
+      conda package manager to install PDFgui from the
+      “diffpy” channel of Anaconda packages
+    

+    

+      
+conda config --add channels diffpy
 conda install diffpy.pdfgui
-

-
-
The first command instructs Anaconda system to always check the
-“diffpy” channel for any new software.  Such configuration
-allows to obtain PDFgui updates using
-

-

-
conda update diffpy.pdfgui
-

-
-
It is however not strictly necessary to make the “diffpy”
-channel permanent.  The same effect can be accomplished by adding the
-‘--channel=diffpy’ option to either of
-conda install or conda update commands.
-

-
After installation is complete PDFgui can be started from a terminal by
-entering pdfgui command or on Windows by using the DiffPy
-start menu.  PDFgui can be also started from the “Launcher” program
-that is included with Anaconda.
-

-

-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
[ << ][ < ][ Up ][ > ][ >> ]            [Top][Contents][Index][ ? ]

-
-
1.4.2 Configuration of structure viewer

-
-
-
PDFgui can visualize 3D structures by displaying them with an external
-visualization program.  The visualization program needs to
-be specified together with a suitable structure format in the
-“Edit → Preferences” menu in PDFgui.  The structure plotting
-feature has been tested with the following programs:
-

-

-
AtomEye

-
AtomEye structure viewer, XCFG format 

-http://li.mit.edu/A/Graphics/A/
-

-

-
PyMOL

-
PyMOL structure viewer, PDB format 

-https://www.pymol.org
-

-

-
-
A note for AtomEye users:
-
-

-
AtomEye requires its standard output is connected to a terminal.
-On Unix this happens when pdfgui is started from a terminal.
-However if you prefer to start PDFgui using a desktop shortcut or via
-“Run Application” dialog of the window manager, you need to put the
-following information to the “Edit → Preferences” menu of PDFgui.
-

-
Structure viewer executable: xterm
+

+    

+
+    

+      The first command instructs Anaconda system to always check the
+      “diffpy” channel for any new software. Such configuration
+      allows to obtain PDFgui updates using
+    

+    

+      
+conda update diffpy.pdfgui
+

+    

+
+    

+      It is however not strictly necessary to make the “diffpy”
+      channel permanent. The same effect can be accomplished by adding the
+      ‘--channel=diffpy’ option to either of conda install or
+      conda update commands.
+    

+    

+      After installation is complete PDFgui can be started from a terminal by
+      entering pdfgui command or on Windows by using the DiffPy
+      start menu. PDFgui can be also started from the “Launcher”
+      program that is included with Anaconda.
+    

+    

+    
+    
+      
+        
+        
+        
+        
+        
+        
+        
+        
+        
+        
+        
+        
+        
+      
+    

+          [
+            << ]
+        
+          [
+            < ]
+        
+          [ Up ]
+        
+          [
+            > ]
+        
+          [ >> ]
+            
+          [Top]
+        
+          [Contents]
+        
+          [Index]
+        
+          [ ? ]
+        

+    
+    
1.4.2 Configuration of structure viewer

+    
+
+    

+      PDFgui can visualize 3D structures by displaying them with an external
+      visualization program. The visualization program needs to be specified
+      together with a suitable structure format in the “Edit →
+      Preferences” menu in PDFgui. The structure plotting feature has been
+      tested with the following programs:
+    

+    

+      
AtomEye

+      

+        

+          AtomEye structure viewer, XCFG format 

+          http://li.mit.edu/A/Graphics/A/
+        

+      

+      
PyMOL

+      

+        

+          PyMOL structure viewer, PDB format 

+          https://www.pymol.org
+        

+      

+    

+
+    

+      A note for AtomEye users:
+      
+    

+    

+      AtomEye requires its standard output is connected to a terminal. On Unix
+      this happens when pdfgui is started from a terminal. However
+      if you prefer to start PDFgui using a desktop shortcut or via “Run
+      Application” dialog of the window manager, you need to put the
+      following information to the “Edit → Preferences” menu of
+      PDFgui.
+    

+    

+      
+Structure viewer executable: xterm
 Argument string: -iconic -e ATOMEYE %s
 Structure format: xcfg
-

-
In the above, ATOMEYE is the path to the ATOMEYE executable.
-

-
For Cygwin users,
-the workaround is to launch the executable from a batch file.
-Batch files can only run in a command window on Windows and so
-AtomEye’s requirements would be for sure satisfied.
-In addition the batch file can be used to adjust environment
-variables:
-

-
atomeye.bat
+

+    

+    
In the above, ATOMEYE is the path to the ATOMEYE executable.

+    

+      For Cygwin users, the workaround is to launch the executable from a batch
+      file. Batch files can only run in a command window on Windows and so
+      AtomEye’s requirements would be for sure satisfied. In addition the
+      batch file can be used to adjust environment variables:
+    

+    

+      
+atomeye.bat
 ------------------------------------------------------------------------
 set DISPLAY=localhost:0
 set PATH=C:\cygwin\bin;C:\cygwin\usr\X11R6\bin;C:\ATOMEYE_DIR;%PATH%
 start A.exe %*
 ------------------------------------------------------------------------
-

-
-
Here ATOMEYE_DIR needs to be replaced with a proper path.  Make sure
-that the X-server application included with Cygwin is started.
-

-

-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
[ << ][ < ][ Up ][ > ][ >> ]            [Top][Contents][Index][ ? ]

-
-
1.4.3 Installation from sources

-
-
-
-
-
PDFgui sources are available in a public
-Git repository at
-https://github.com/diffpy/diffpy.pdfgui.
-Feel free to fork this project on GitHub and contribute.  To
-use the latest development version clone the Git repository
-to your computer and install it in a development mode so that sources
-are used directly rather than copied to a system location.  It is also
-recommended to uninstall the Anaconda package for PDFgui, so that
-there is no confusion as to what version is the active one.
-Here are the shell commands that would do it:
-

-

-
# Install PDFgui together with software dependencies.
+

+    

+
+    

+      Here ATOMEYE_DIR needs to be replaced with a proper path. Make
+      sure that the X-server application included with Cygwin is started.
+    

+    

+    
+    
+      
+        
+        
+        
+        
+        
+        
+        
+        
+        
+        
+        
+        
+        
+      
+    

+          [
+            << ]
+        
+          [
+            < ]
+        
+          [ Up ]
+        
+          [
+            > ]
+        
+          [ >> ]
+            
+          [Top]
+        
+          [Contents]
+        
+          [Index]
+        
+          [ ? ]
+        

+    
+    
1.4.3 Installation from sources

+
+    
+    
+
+    

+      PDFgui sources are available in a public
+      Git repository at
+      https://github.com/diffpy/diffpy.pdfgui. Feel free to fork this project on GitHub and contribute. To use the
+      latest development version clone the Git repository to your computer and
+      install it in a development mode so that sources are used directly rather
+      than copied to a system location. It is also recommended to uninstall the
+      Anaconda package for PDFgui, so that there is no confusion as to what
+      version is the active one. Here are the shell commands that would do it:
+    

+    

+      
+# Install PDFgui together with software dependencies.
 conda install --channel=diffpy diffpy.pdfgui
 
 # Make room for the version from sources.  Keep dependencies installed.
@@ -673,1262 +1142,2031 @@ 
1.4.3 Installation from sources

 # Install PDFgui sources in a development mode.
 cd diffpy.pdfgui
 python setup.py develop
-

-
-
To verify that PDFgui is indeed loaded from the local source
-repository run
-

-

-
python -m pydoc diffpy.pdfgui
-

-
-
and check the path displayed in the FILE section.  The application
-integrity can be verified by executing all builtin tests using
-

-

-
python -m diffpy.pdfgui.tests.rundeps
-

-
-
Use git pull to bring your source directory into sync
-with the latest updates in the main repository.  It is recommend
-to afterwards do `setup.py develop again to refresh
-the version metadata associated with the program:
-

-

-
git pull
+

+    

+
+    

+      To verify that PDFgui is indeed loaded from the local source repository
+      run
+    

+    

+      
+python -m pydoc diffpy.pdfgui
+

+    

+
+    

+      and check the path displayed in the FILE section. The application
+      integrity can be verified by executing all builtin tests using
+    

+    

+      
+python -m diffpy.pdfgui.tests.rundeps
+

+    

+
+    

+      Use git pull to bring your source directory into sync with
+      the latest updates in the main repository. It is recommend to afterwards
+      do `setup.py develop again to refresh the version metadata
+      associated with the program:
+    

+    

+      
+git pull
 python setup.py develop
-

-
-
To revert PDFgui installation from the source-code installation
-back to the pre-built Anaconda package do
-

-

-
pip uninstall diffpy.pdfgui
+

+    

+
+    

+      To revert PDFgui installation from the source-code installation back to
+      the pre-built Anaconda package do
+    

+    

+      
+pip uninstall diffpy.pdfgui
 conda install --channel=diffpy diffpy.pdfgui
-

-
-
-

-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
[ << ][ < ][ Up ][ > ][ >> ]            [Top][Contents][Index][ ? ]

-
-
1.5 What is new

-
-
-
-
-
Version 1.1, released March 2016

-
-
Improvements and modifications since the last major release
-1.0-r3067 from April 2009.
-

-

-
Anaconda installer

-

-
PDFgui is now distributed as a pre-built package for Anaconda Python.
-The program is available for all platforms supported by Anaconda, i.e.,
-for 32 and 64-bit Linux, Mac OS X, and for 32 and 64-bit Windows.
-

-

-
upgrade for recent GUI libraries

-

-
Source codes were updated to work with WX GUI toolkit 2.9 or later.
-Fixed blacked-out text fields on Mac OS X.  Fixed missing toolbar
-in plot-windows on Mac OS X.
-

-

-
select atoms menu

-

-
Added “Select Atoms” context menu to the Phase Configuration and Phase
-Constraints panels.  This selects atom rows by a range of indices
-or by atom type.  Added keyboard shortcut / for activating the
-atom-selection dialog.
-

-

-
small enhancements

-

-
Fixed problems with r-grid interpolation near data boundaries.  Allow
-use of CIF-defined space groups for symmetry constraints.  Use consistent
-numbering for parameters created by symmetry constraints.  Improved
-export data tool in plot windows to group y-arrays that are on
-the same x grid.  Enhanced supercell expansion to also adjust
-the coordinate constraints.
-

-

-
project moved to GitHub

-

-
PDFgui source repository was converted from subversion to a Git repository at
-https://github.com/diffpy/diffpy.pdfgui.  Project now uses Git tags
-to define software release and version data.
-

-

-
Unicode support

-

-
Allow accented characters in project filenames and in folder paths
-where located.  Allow accented characters for naming the fit tree
-items.  Note that such projects are unlikely to work with older
-versions of PDFgui.  Fix failure to exit when there is some
-uncaught error in the at-exit cleanup functions.
-

-

-
PDFgui tests

-

-
PDFgui installation now includes built-in tests.  Added facility to
-test PDFgui and all its DiffPy components.  Implemented automated
-testing and generation of test coverage reports when sources on
-GitHub change.
-

-

-
bug fixes

-
Quite a few.  Consult the code history at
-https://github.com/diffpy/diffpy.pdfgui/commits.
-

-

-

-
-
-
Version 1.0, released April 2009

-
-
This section describes improvements and modifications since the
-last beta-release 1.0b.1792 from December 2007.
-

-

-
updates and installation

-
PDFgui can be installed or updated
-with a simple run of the easy_install script.  easy_install
-checks our online code repository for any newer versions and takes
-care of their download and installation.  It can be also used to
-add future DiffPy components as they become available.  This should
-work for Linux, Mac and Windows.
-

-

-
Windows installer

-
The updated Windows package includes full installation of
-Python 2.5 and script for code updates.  PDFgui
-can be installed under normal Python2.5 tree if it has the
-easy_install script.
-

-

-
particle shape correction stored with phase

-
The previous release of PDFgui had
-spherical shape correction factors stored with PDF dataset.  The
-new layout is more logical and allows multi-phase refinements with
-separate shape corrections.
-

-

-
step shape factor

-
Defined new shape factor that cuts off the
-simulated PDF at user defined r-limit.
-

-

-
cumulative Rw

-
Implemented calculation of cumulative Rw
-and option to show it in PDFgui plot window.
-

-

-
project post-processing

-
Implemented new module
-‘tui’ (text user interface) for simple access to the data
-in PDFgui project files.  The ‘tui’ module can be used
-in easy-to-understand Python scripts for arbitrary data extraction
-or conversion.  It should be useful for project files with large
-temperature or compositional series of PDF refinements.
-

-

-
structure visualization

-
PDFgui can now show structures with any external structure viewer,
-that accepts structure file as a command-line argument.
-

-

-
space group representations

-
Added 249 space group
-representations in non-standard settings.  The new representations
-were generated using the
-cctbx library and helpful
-hints from Ralf W. Grosse-Kunstleve.
-

-

-
symmetry constraints

-
Fixed issues with generation of
-symmetry requirements for the ADP tensors.
-

-

-
default ADP tensors

-
PDF contributions are not counted for atoms that have
-ADP tensors Uij equal zero.  Atoms are now inserted with
-a non-zero Uij matrix.  Added warning when a phase
-loaded from file has atoms with zero ADPs.
-

-

-
temperature series macro

-
The temperature series macro was broken for datasets at equal temperature
-or when temperature contained decimal point.  Improved file
-and temperature sorting in the temperature series dialog.
-

-

-
journal panel

-
Fixed shortcut key handling and font size issues.
-

-

-
startup option ‘--db-pdb’

-
The new command-line option starts Python debugger on
-PDFgui crash instead of displaying error report dialog.
-

-

-
grid interpolation

-
Fixed problems with r-grid interpolation appearing due to round-off errors.
-

-

-
data load on Windows

-
Windows version could not read PDF datasets with NaN (not-a-number)
-values in the dGr column, because NaN is not supported by the Windows
-C-library.  Added check for NaN-s before converting to float.
-

-

-

-
-

-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
[ << ][ < ][ Up ][ > ][ >> ]            [Top][Contents][Index][ ? ]

-
-
1.6 Community

-
-
-
-
-
There are two Google groups for support and development of PDFgui and other
-DiffPy software.  Visit the links below for message archives or instructions on
-subscription and posting.
-

-

-
diffpy-users https://groups.google.com/d/forum/diffpy-users

-
Help on usage of PDFgui, PDFfit2 and other DiffPy packages.  This group should
-become a knowledge base of PDFgui user tips, tricks and troubleshooting.  Feel
-free to ask your question here.
-

-

-
diffpy-dev https://groups.google.com/d/forum/diffpy-dev

-
For discussions about development and changes of PDFgui, PDFfit2 and DiffPy
-library in general.
-

-

-
-
-
-

-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
[ << ][ < ][ Up ][ > ][ >> ]            [Top][Contents][Index][ ? ]

-
-
2 Quick start

-
-
-
In this chapter the PDFgui layout is briefly described, followed by a simple
-tutorial example, spanning the GUI functionality and aimed at novice users.
-Users familiar with the basics can proceed to Examples and tutorials, or
-use PDFgui reference sheets.  All the files used in examples are
-available in the source distribution or can be downloaded from the DiffPy
-website.
-

-
-
-
-
2.1 PDFgui layout  
-
2.2 Creating a simple fit using a preexisting structure file  
-

-
-

-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
[ << ][ < ][ Up ][ > ][ >> ]            [Top][Contents][Index][ ? ]

-
-
2.1 PDFgui layout

-
-
-
Once PDFgui is invoked, a PDFgui window comes up. Its layout consists of a
-“Menu Bar”, a “Tool Bar”, and a set of four panes. The menu bar contains
-drop-down menus that provide various aspects of PDFgui functionality.  The tool
-bar features icons for commonly used operations: creating a new project,
-opening an existing project, saving a project, executing a refinement or
-calculation, stopping a refinement or calculation, and making a quick plot. The
-four panes consist of the “Fit Tree”, “Plot Control”, the“Current Action”
-pane, and the “PDFfit2 Output” panel.  These are all shown in Figure 2.1.
-

-
The fit tree is used in setting up a fit protocol.  The plot control serves the
-user’s needs for graphically displaying the fits, as well as various
-fit-related parameters. The content of the current action panel changes as the
-refinement is being set up. It is a functional panel through which the user
-configures the fit attributes, sets the fit constraints, reviews the fit
-settings, displays fitting results, and also carries out other setup steps. The
-progress of the PDFfit2 refinement engine is displayed in the PDFfit2 output
-panel. All panels except the current action panel are dockable windows that can
-be dragged across the screen, resized and arranged to accommodate the
-individual visual needs of the user. The window layout can also be controlled
-via the “View” drop-down menu on the menu bar. An important part of the PDFgui
-operativity is also conveniently available through mouse operations such as
-select and right-click.
-

-

-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
[ << ][ < ][ Up ][ > ][ >> ]            [Top][Contents][Index][ ? ]

-
-
2.2 Creating a simple fit using a preexisting structure file

-
-
-
-
The purpose of this example is to familiarize the novice user with the PDFgui
-basics. The goal is to create a simple fit of Ni PDF from a preexisting
-structure file, associate a dataset with the refinement, configure and execute
-a refinement, and display the result. Files to be used in this exercise are
-Ni.stru and Ni-xray.gr (found in the tutorial directory). To start,
-invoke PDFgui by clicking on the icon on your desktop, selecting the program
-from your system’s program menu, or by typing pdfgui in a terminal window.
-

-
First a new fit needs to be established. In the fit tree right-click the mouse
-button, and select New Fit. This will generate a new fit called “Fit 1”
-in the fit tree. The name of the fit is highlighted and editable, so you need
-only to start typing to give the fit a new name. The current action panel will
-display the pages that will hold the fit and the results output.  Note that the
-same action could be achieved by selecting the New Fit option from the
-“Fits” drop-down menu on the menu bar.
-

-
The next step in populating the fit tree is to load a structural model.  First,
-select the fit icon in the fit tree pane. Then, right-click the mouse, invoking a
-drop-down menu. Select Insert Phase, which will modify the current action
-panel. The same action could be performed from the “Phases” drop-down menu on
-the menu bar by selecting New Phase. In the current action panel options are
-offered to load a structure from a file or to generate it from scratch. In this
-exercise a preexisting structure file Ni.stru is to be loaded.
-

-

-images/fig2-01
-
-
Figure 2.1: PDFgui window with fit tree and Plot Control panels to the left and
-current action panel to the right. The fit tree panel features the current fit
-and the loaded Ni structure which is selected. The current action panel displays
-phase configuration within the “Configure” tab.
-
-

-
Figure 2.1 shows the PDFgui appearance at this stage of the exercise. The
-current action panel has three tabs, “Configure”, “Constraints”, and
-“Results” that could be selected using mouse.  These will be returned to
-later. The “Configure” panel displays configuration information from the
-structure file. The top portion contains lattice parameters, phase scale factor,
-and a set of parameters intended to be used to account for correlated atomic
-motion effects that typically sharpen the nearest neighbor PDF peak. These are
-delta1, delta2, sratio, and rcut. The spdiameter and
-stepcut parameters include scatterer size effects in the PDF. These
-parameters will be described later.  The bottom part of the panel contains
-standard unit cell content related information such as atomic species, their
-fractional coordinates, anisotropic ADPs, and site occupancies.
-

-
The next step is to load an experimental data set to be fit. Selected the fit
-and right-click to bring up the context menu.  From the menu choose Insert
-Data Set.  The same action could be performed through the “Data” menu on the
-menu bar.  The current action panel changes accordingly, giving an option for a
-data set to be loaded from a file.  In this exercise Ni PDF data obtained using
-synchrotron x-ray radiation collected at 6-ID-D at the Advanced Photon Source
-is used. This is contained in a file Ni-xray.gr, which is to be loaded.
-Note that among the exercise files there is also a file  Ni-neutron.gr,
-obtained using neutron radiation at the GPPD diffractometer at the IPNS
-facility at the Argonne National Laboratory. Both x-ray and neutron datasets
-were collected at 300 K.
-

-

-images/fig2-02
-
-
Figure 2.2: Appearance of a PDFgui window after a PDF dataset is loaded.  The Fit
-Tree panel features the current fit, loaded Ni structure, and loaded Ni PDF
-dataset, G(r), which is selected. The current action panel displays data set
-configuration within the “Configure” tab.
-
-

-
Figure 2.2 shows the PDFgui appearance at this stage of the exercise. The
-“Configure” panel displays configuration information from the data file. It
-should be noted that depending on the software used to prepare the experimental
-PDF from the raw data, the file may (or may not) contain meta-data reflecting
-the experimental conditions and configuration. For example, software PDFgetX2
-and PDFgetN, which can be used to prepare PDFs from x-ray and neutron total
-scattering experiments respectively, supply meta-data in the header of the data
-file. PDFgui reads this information and fills the appropriate fields in the
-data set configuration panel.  Caution should be exercised by the user to
-verify that these data indeed correspond to the experimental conditions. In the
-present example, x-ray radiation is used, and so the x-ray selection is turned
-on for the scatterer type. The data range, fit range, data scale factor,
-maximum Q value used in Fourier transform to obtain the experimental PDF and
-the experiment specific parameters are displayed.  Parameters describing
-experimental resolution effects, Qdamp and Qbroad, and experimental conditions,
-such as temperature and doping (used for bookkeeping and for parametric plots)
-are also shown. If no meta-data are present in a data file, this information
-should be supplied by the user. Note also that the changes occurred at this
-stage in the plot control panel, allowing user to plot the data. This is
-achieved by selecting r in the X-choice box and Gobs (the observed
-G(r)) in the Y-list box and then pressing the “Plot” button.  Since no
-fitting has occurred so far, an attempt to plot calculated PDF profile or a
-difference yields a blank plot. The data can also be displayed by clicking the
-rightmost “quick-plot” button in the tool bar.
-

-

-images/fig2-03
-
-
Figure 2.3: Adjusting data set related configuration.
-
-

-
Having specified the initial structure to be refined, and the data set to be
-fit, we proceed to the refinement setup. First we adjust the initial parameters
-and variables, and set up the constraints. The adjustments and constraint setup
-are done on both the experimental data and the refined structure levels,
-toggling between the corresponding “Configure” and “Constraints” tabs. In
-the present example the data related setup will be done first.
-

-
Click on the data set node (Ni-xray.gr) in the fit tree. In Figure 2.3
-the “Data Set Configuration” panel is shown. We will adjust the fitting
-range, as well as other parameters that reflect the experimental conditions.
-Since there is no physical information in the region of r below the nearest
-neighbor PDF peak position (as seen in the plot), and since this region is
-often affected by noise and experimental artifacts, it is wise to exclude it
-from fitting. We therefore set the value of the lower boundary of the fitting
-range to 1.7. (Note that the units are Angstroms). In addition, we set
-Qdamp parameter to a more realistic starting value of 0.08. This is an
-instrument-dependent parameter is typically obtained through a conventional
-calibration process at each PDF experiment using a standard sample such as Ni
-or Si. Next, we select the “Constraints” tab, and type @1 into the
-“Scale Factor” edit box. This will assign refinement parameter 1 to the data
-scale factor.  Note that this is the syntax used for assigning the refinement
-parameters in PDFfit2 engine.  Similarly, assign parameter 2 to Qdamp by
-inserting @2 into the appropriate edit box. This is illustrated in Figure
-Figure 2.4.
-

-

-images/fig2-04
-
-
Figure 2.4: Setting up the refinement parameters and constraints.
-
-

-
Further, we set constraints related to the structural model, by selecting the
-phase node (Ni.stru) on the fit tree, adjusting the initial parameter
-values if necessary (not done here), and proceeding to the “Constraints” tab.
-We note that the phase configuration was performed automatically when the
-structure file was loaded.  We assign the refinement parameter 3 to all three
-lattice constants, a, b, and c, reflecting the fact that the structure is
-cubic. Isotropic ADPs are assigned to all Ni atoms in the refined cell as
-refinement parameter 4.  This can conveniently be done by highlighting the
-“u11”, “u22” and “u33” cells for all four atoms, and typing @4 and
-then pressing “Enter” on your keyboard. The outcome is shown in Figure
-Figure 2.5.
-

-
-

-images/fig2-05
-
-
Figure 2.5: Setting up the refinement parameters and constraints.
-
-

-
Note that constrained parameters cannot be adjusted on the “Configuration”
-panel since they are no longer independent.  It should also be noted that as a
-part of the PDFfit2 syntax a refinement parameter can also be defined as a math
-expression f(@n1,@n2,@n3,...) where @n1 stands for fitted
-parameter, and n1, n2,... are arbitrary positive integers enumerating
-the parameters. This allows simple linking of related variables. For example,
-since cell lengths a, b, and c are all expressed as @3, the refined
-structure will remain cubic. Also note that the enumeration of the parameters
-can be arbitrary, enumeration does not have to follow any particular order. The
-quantities within a fit that are enumerated with the same number will be
-assigned the same parameter, hence caution should be exercised to avoid
-unintentional assignment of the same parameter to physically different
-quantities. Automatic parameter assignment (see further below) is done in such
-a way as to disallow for such situations to happen. If assignment is done in
-part manually, in particular for complex setups, it is recommended to verify
-that the parameter assignment is done correctly.
-

-

-images/fig2-06
-
-
Figure 2.6: Reviewing the fit parameters and conditions.
-
-

-
The setup for the present example is now completed. By selecting the fit node
-on the fit tree the current action window shows “Parameters” tab, which
-displays the used refinement parameters for review, Figure 2.6.  It shows
-the initial values, and allows for updates and for refinement parameters to be
-released or fixed depending on whether the corresponding “Fixed” box is
-unchecked or checked, respectively. The “Refined” column, which is currently
-empty, will be populated with the refined values of the parameters with the fit
-completes. If the initial parameter values are to be changed, using “Apply
-parameters” button will update the values of the parameters on all relevant
-“Configuration” panels. The refinement is executed by clicking the “gear”
-icon on the tool bar. The refinement can be stopped prematurely by clicking on
-the “stop” icon on the tool bar.  During the refinement the refinement
-progress will be directly reported in the PDFfit2 Output panel. This is
-illustrated in Figure 2.7.
-

-

-images/fig2-07
-
-
Figure 2.7: While the refinement is running, the refinement progress is
-displayed in the PDFfit2 Output panel.
-
-

-
After the fitting is completed, the fit summary is provided in the “Results”
-tab of the current action panel associated with the fit node.  Similarly, if
-the “Results” tab is displayed when Ni.stru or Ni-xray.gr are
-selected, values of all corresponding refined parameters for the converged
-model are displayed.
-

-
If the fit results are acceptable, one or more refined values could be copied
-to become new initial parameters for possible further refinement, where
-appropriate. This is be done in the “Parameters” tab of the fit by
-highlighting refined parameters to be copied, right-clicking, and and selecting
-Copy Refined To Initial. This is illustrated in Figure 2.8. Note that
-you loose the original starting values when copying values in this way, which
-may make it difficult to reproduce the fit.
-

-

-images/fig2-08
-
-
Figure 2.8: Updating the set of initial values of refined parameters.
-
-

-
The fit can be displayed graphically by clicking at the “quick plot” icon on
-the tool bar. Alternatively, desired items to be displayed can be selected from
-the plot control and plotted on the screen. Depending on whether the structure
-or the data are selected on the fit tree, either refined structural parameters
-or the experiment related parameters and fit could be plotted.  An example of
-the fit display is shown in Figure 2.9, and a selected parameter plot vs
-iteration step in Figure 2.10. If the plotting window remains open while the
-fitting is in progress, the content will be updated after each fit iteration.
-

-

-images/fig2-09
-
-
Figure 2.9: An example of PDFgui plotting capabilities: displaying a fit.
-
-

-

-images/fig2-10
-
-
Figure 2.10: An example of PDFgui plotting capabilities: displaying a parameter.
-
-

-
PDFgui is furnished with “Journal” capability, which can be found under the
-“View” menu, and represents a convenient way to archive project-related
-notes, as illustrated in Figure 2.11. These notes can be exported as a text
-file, or saved along with the entire project for future reference.
-

-

-images/fig2-11
-
-
Figure 2.11: Using “Journal” feature can be a convenient way for taking notes.
-
-

-
The project can be saved at any stage in its present configuration through
-choice of Save Project as or Save Project as appropriate from the
-“File” drop-down menu. The PDFgui project file has “ddp” extension.  In
-addition to saving a project, various parts of the project, both structure
-related and data related, can be exported to external files by making an
-appropriate selection from the “Phases” and “Data” drop-down menus.  The
-phases (starting or converged) can be saved in one of many formats. The model
-PDF profile can be exported through “Data” menu and will be saved as a
-five-column “.fgr” file. The first four columns are r, G(r), dr,
-and dG(r), and the fifth column is the difference curve between the data
-and the model. Note that the model PDF and the difference are only calculated
-within the user-specified fitting range.
-

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3 Examples and tutorials

-
-
-
-
In this chapter we present series of examples and tutorials aimed at users
-already comfortable with the GUI, to provide training in advanced GUI features
-designed for most common modeling situations, such as building the structure
-from scratch, calculating the PDF based on a given structure, linking fits, and
-creating and executing a series of fits on a sequence of data sets.
-

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3.1 Building structure model using crystal symmetry  
-
3.2 Calculating PDF from a structure  
-
3.3 Sequential fitting  
-
3.4 Nanoparticle structure  
-

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3.1 Building structure model using crystal symmetry

-
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-
-
The purpose of this example is to demonstrate to the user the symmetry
-expansion capabilities of PDFgui. The goal is again to create a simple fit of
-Ni PDF, but this time from scratch rather than from a preexisting structure
-file. The focus will be on the symmetry expansion of the structure, and the
-steps that are described earlier in Creating a simple fit using a preexisting structure file are left for the user to
-recreate. File to be used in this exercise is Ni-xray.gr. To start, invoke
-PDFgui.
-

-
To begin, a new fit again needs to be established by right-clicking the mouse
-button on the fit tree pane, and selecting New Fit. This will generate a
-new fit called Fit 1 as in the previous example. The next step in populating
-the fitting tree is to introduce a structural model. This time a new phase will
-be added and the model built up from scratch. Select the fit icon in the Fit
-Tree pane. Then right-click the mouse and select Insert Phase, which will
-modify the current action panel. In the current action panel options are
-offered to load a structure from a file or to generate it from scratch. Select
-“New” to build up structure from scratch.  The Fit Tree will be populated
-with a new item “New Phase”. Rename this phase to “Ni fcc”. The current
-action panel now displays default phase configuration with “dummy” values and
-no atoms. Edit the lattice parameters and set them to reflect the symmetry, in
-this case set the lengths to 3.52 Angstroms and all the angles to 90 degrees.
-Pressing “Tab” on the keyboard will take you from one form-field to the next.
-To introduce new atoms right-click with your mouse onto elem tab in the
-Phase Constraints grid, and select desired number of atoms in the asymmetric
-unit via the dialog box that pops up. For the Ni case, select one row only.  A
-new row will then show up in the table and the name of the element will be
-highlighted. Type in Ni for the element name.  It is important that the
-element name is typed in correctly, as this is further used to search a
-database for the scattering characteristics of that site(1).
-Further, highlight cells in the
-u11, u22, and u33 columns and type in the initial value 0.0025.
-

-
-
Now right-click with the mouse on the element name, and select “Expand space
-group...” option. A dialog box will appear, as shown in Figure 3.1,
-requesting space group information and the choice of origin. Choose “Fm-3m”
-in the choice box and hit enter. You can also type in the choice box “Fm-3m”
-or “225”, the space group number.  This will expand the unit cell to four Ni
-sites with the proper symmetry.
-

-

-images/fig3-01
-
-
Figure 3.1: Expanding the unit cell using space group information.
-
-

-
In order to set the symmetry constraints for the refinement, select
-“Constraints” tab, highlight all the atoms, and right-click to invoke a menu.
-Note that hitting “Control” and “A” simultaneously will select all the
-atoms if the grid is active. (If the fit tree is active, it will select all
-tree items). Click on “Symmetry constraints...”, and a dialog box will appear
-asking for the space group to be used and whether you want the positions and/or
-the thermal parameters to be constrained, as shown in Figure 3.2. The
-default is to use the space group used for expansion, and to constrain
-everything according to the symmetry. Since all the positions are special,
-these will not be refinable by symmetry, and the thermal parameters will be
-isotropic.  The program will assign parameters according to symmetry using
-default names that can be renamed and/or reassigned by the user. To be
-consistent with the naming from the first example, one could assign the lattice
-parameters as @3 and the isotropic ADPs as @4. Note that parameters
-can be quickly renamed or consolidated in the “Parameters” panel of the fit
-node using the right-click menu. It is important to note that the table
-reflecting constraints is the only place that program refers to for the
-symmetry.  What is written there will be used, and if the table is tampered
-with, then the original symmetry obtained using symmetry expansion feature will
-not be preserved. Therefore, the expansion tool represents a convenience
-tool and nothing more than that. The remaining steps of this example are
-identical to these described in Creating a simple fit using a preexisting structure file.
-

-

-images/fig3-02
-
-
Figure 3.2: Setting up symmetry constraints to be used in a refinement.
-
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-
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3.2 Calculating PDF from a structure

-
-
-
There is often a need for obtaining a calculated PDF profile for a given
-structure instead of performing a fit. In order to carry out a calculation, an
-underlying structure needs to be specified. This can either be loaded from a
-file or generated from scratch. Suppose that we have a Ni structure populating
-a fit tree using steps described in either Creating a simple fit using a preexisting structure file or in Building structure model using crystal symmetry, and that we would like to calculate Ni PDF using neutron radiation.
-Highlight the Ni structure on fit tree. Either right-click and select Insert
-Calculation or select New Calculation from “Calculation” menu.  The
-current action panel will display information very similar to that when a data
-set is loaded, as shown in Figure 3.3.
-

-

-images/fig3-03
-
-
Figure 3.3: An example of the calculation configuration panel.
-
-

-
Now specify conditions to be used for the calculation, such as radiation type,
-calculation range and corresponding r-grid size, as well as instrument
-resolution and maximum momentum transfer parameters. For the later two, the
-default values of parameters could be used, or values could be specified that
-closely mimic the experimental conditions on some particular instrument of
-interest. After the conditions are set, the gear icon on the tool bar can be
-used to execute the calculation (or alternatively select Run Selected
-Calculation from the “Calculations” menu). For our exercise, select
-Neutron scatterer type.  To mimic the experimental data used earlier in the
-tutorial, select for example 0.01 for the r-grid size, and use 0.08 and
-25.0 for resolution and maximum momentum transfer parameters respectively.
-Execute the calculation and observe the result by clicking on the quick plot
-icon on the tool bar. To export the calculated PDF, use the Export Selected
-Calculation choice on the “Calculations” menu.
-

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-
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3.3 Sequential fitting

-
-
-
In many practical situations there is a need to set a series of refinements
-that are linked in a sequence. In what follows we will describe multi-stage
-fitting capabilities of PDFgui, followed by description of three pre-made
-macros that implement sequential fitting: fitting of r-series on a single
-data set, temperature series on a set of data corresponding to various
-temperatures, and a doping series on a set of data corresponding to samples
-whose chemical content changes in some systematic way. These macros can be
-accessed from the menu bar, “Fits” menu, Macros selection on the
-drop-down menu.
-

-
-
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-
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-
-
3.3.1 Multistage fitting  
-
3.3.2 Sequential fitting of incremental r-series  
-
3.3.3 Sequential fitting of temperature series  
-
3.3.4 Sequential fitting of doping series  
-
3.3.5 Advanced post-processing of sequential refinement  
-

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-
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3.3.1 Multistage fitting

-
-
-
Here we describe how to string together several fits. To begin, create a fit as
-explained earlier. We assume this fit is named “Fit 1”. The next step is to
-copy the fit. This is achieved by right-clicking on the fit node in the the fit
-tree, and selecting “Copy” option from the pop-up menu. Once this is done,
-the fit can be pasted by selecting either “Paste Fit” or “Paste Linked Fit”
-from the pop-up menu. We will link the fits manually for the sake of
-instruction, so select “Paste Fit”. (“Paste Linked Fit” will do all of what
-follows automatically.) Selecting “Paste Fit” will create “Fit 1_copy”, a
-copy of “Fit 1” in the fit, which has the. The next step is to link the fits.
-Select the new fit node on the fit tree. All aspects of the fit are duplicated
-in the new fit, but so far are not associated with the original fit.
-

-
In the “Parameters” panel, select the entire “Initial” column. Type “=Fit
-1” and then press “Enter”. The “Initial” values of the parameters should
-now read “=Fit 1:n”, where n is the index of the parameter. This brings
-us to the linking syntax. A parameter in this fit can be linked to any other
-parameter in any other fit with “=name:index” syntax. Here, “name” is the
-name of another fit to which the link is made, and “index” is the index of a
-parameter in that fit.  If “:index” is omitted, it will default to the index
-of the parameter one is linking from. A linked parameter uses the refined value
-of the link as its initial value, or the initial value if the linked
-parameter is not yet refined.  An example of this is shown in Figure 3.4.
-

-

-images/fig3-04
-
-
Figure 3.4: An example of linked fits. The output of a converged fit will
-be fed into the succeeding fit in the sequence as an input.
-
-

-
Now that we have a linked fit, we can change it in some aspect. We could delete
-and replace the data set or phase, or we could or we can add parameter to see
-if we can improve the fit, without modifying the configuration of the original
-fit. Here we will add additional parameters to improve the fit.  If our Ni
-example was used and copied in this exercise, one can select Ni.stru phase
-of “Fit 1_copy” and introduce parameter delta2 by inserting “@5” in
-the appropriate box of the “Constraints” tab of that phase. This is a
-quadratic atomic correlation factor, a parameter related to the correlated
-motion of atoms, and as such should help in sharpening up the nearest neighbor
-PDF peak in the model PDF profile. Highlight the fits on the fit tree by
-holding down “Ctrl” on the keyboard while selecting each in sequence.
-Alternately, select a single fit and hit “Ctrl”+“Shift”+“A”
-simultaneously on the keyboard. Once the fits are selected, run them by
-pressing the “gear” icon in the tool bar.  Only the highlighted fits will be
-executed. The fitting will proceed in stages, so the first fit is executed
-first, and, after it is converged, the second one. After the fitting of the
-sequence is over, you may plot the results in the same window by selecting both
-data set nodes.  Change the offset in the plotting window to 0 and plot
-Gcalc versus r.  Notable is a sharper nearest neighbor PDF peak in the
-second fit, improving the fit to the Ni data compared to the “Fit 1”
-achievement.
-

-
We note here that there is also a linear atomic correlation factor delta1.
-This one is appropriate to use in cases of high temperature, while delta2
-is more appropriate for the case of low temperatures.  An alternative way to
-include the correlated motion effects on PDF is to introduce sratio
-parameter that defines low-r to high-r PDF peak ratio, and rcut
-limit needs to be specified that defines a cutoff distance. The two approaches
-of accounting for correlated motion should not be used simultaneously. See
-the PDFgui publication and references therein for a more thorough description
-of these parameters.
-

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3.3.2 Sequential fitting of incremental r-series

-
-
-
-
In certain modeling situations the user could benefit from fitting a data set
-through a series of refinements that differ one from another by the
-corresponding fitting ranges. This could either be a case when upper
-r-limit is to be changed incrementally, or when a fixed width r-window
-is to be defined for a box-car fitting approach. An example of this when one
-wants to study the details of the local- to average-structure crossover in a
-complex material. PDFgui has a pre-written macro that automates the setup of
-this type of refinement.  We will illustrate these capabilities through a
-simple Ni example.
-

-
Generate a complete fit, including a phase and a dataset, as explained in
-Creating a simple fit using a preexisting structure file. Select the fit from the fit tree. From the “Fits” menu,
-select Macros, and choose “r-Series” option. The Current Action panel
-will display simple setting requirements, arranged in two rows of three dialog
-boxes each, that need to be filled with values to be specified by the user. An
-example of this is shown in Figure Figure 3.5.
-

-
The first row deals with the increment setup of the upper r of the
-refinements. User should specify the first and the last fit maximum
-r-value, and corresponding step (increment), all in units of Angstroms. In
-the second row information is needed to specify the lower r refinement
-limit. Again, the user sets the first and the last value, and step. This allows
-for a box car of either fixed or variable width to be defined. If the second
-row is left  blank, the corresponding refinement series will be with
-incremental maximum r only, and fixed lower limit.  For the purpose of this
-exercise lets perform incremental fitting of Ni-data with 4 steps total, and
-fixed lower limit. To achieve this, type 5 for the first upper limit, 20 for
-the last upper limit, and the step of 5 Angstroms.  Leave the second row blank.
-Once this is done, make sure that the Ni fit, which in this situation serves as
-a template, is highlighted in the fit tree, and then click “OK” in the
-current action panel.  This will generate 4 new fits below the original fit,
-and these four fits will constitute your series, with desired incremental
-limits. Select all four of them and execute the refinement.  Once the sequence
-is done, you can review the results using the plot control.
-

-

-images/fig3-05
-
-
Figure 3.5: Appearance of the setup panel for specifying an incremental r-series
-fit conditions.
-
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-
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3.3.3 Sequential fitting of temperature series

-
-
-
-
Frequently, one must handle a large number of data sets originating from a
-single sample collected at various temperatures. One of the common modeling
-schemes in such cases is to perform sequential fitting of such data series,
-which is known to yield well behaved modeling parameters.  PDFgui has a
-pre-written macro that allows for this modeling situation to be accommodated.
-

-
We will describe the procedure using an example of a temperature series of data
-collected on LaMnO3 at various temperatures from 300 K to 1150 K at NPDF
-instrument at LANSCE at Los Alamos National Laboratory. This material exhibits
-Jahn-Teller (JT) order-disorder phase transition just above 700 K, where the
-long range orbital order is lost at high temperature, but the local JT
-distortion survives. The formal space group does not change at this transition.
-

-
To begin, from the “File” menu use Open Project selection to open
-lmo-template.dpp project from the tutorial directory.  This project
-consists of a fit called lmo-pbnm , which will serve as a template and
-which contains Pbnm phase of LaMnO3 and a 300 K data set.  The fit
-refinement is set up to cover 1.7-19.5 Angstroms range, and all the parameter
-values are set to their converged values for this temperature.  The fit setup
-uses isotropic ADPs for all atomic sites.  In the same directory data
-corresponding to various temperatures exist, in particular 300K.gr,
-550K.gr, 650K.gr, 700K.gr, 720K.gr, 730K.gr, 740K.gr,
-750K.gr, 800K.gr, 880K.gr, 980K.gr, 1050K.gr, 1100K.gr,
-and 1150K.gr. We will establish a T-series fit sequence.  Select Macros
-from the “Fit” menu on the menu bar, and choose “Temperature Series”. The
-current action panel will reflect the selection.  A tool is provided that
-allows for data sets to be added. Click on “Add” button. Using “Shift” and
-mouse-select operation you should select all the data sets mentioned in the
-above list, except the 300 K one, as this is already in the template fit, and
-then press “Open”.  All the data sets will be loaded. Since the files contain
-meta-data, as mentioned earlier, the GUI is going to pick up temperature
-information from the files. User should verify that the information is correct.
-The data can be ordered by temperature by clicking the “Temperature” header.
-

-

-images/fig3-06
-
-
Figure 3.6: Setting up a T-series sequential refinement for LaMnO3. Ordering
-by temperature will ensure that the fits are linked correctly.
-
-

-
Order the data by temperature (Figure 3.6), as otherwise the series of fits
-that is to be automatically generated in the next step will be linked in an
-arbitrary way in which the data were loaded, rather than to reflect the
-scientific logic. There should be 13 data sets. Next, ensure that the template
-fit is selected on the fit tree. If this is the case, the “OK” button becomes
-clickable. Clicking on the “OK” button will generate a sequence of linked
-fits in the fit tree in the order of the temperature increase. Each fit is
-linked to the previous, except for the template fit for the 300 K data.
-Highlight all the fits in the fit tree to start the sequential refinement of
-the T-series. The results can then be displayed in Fit Control such that
-various converged fit parameters are plotted versus temperature.
-

-
In terms of the science behind the LaMnO3 example, it is interesting to plot
-isotropic ADP of the oxygen at general position. Select all the phases on the
-fit tree by selecting one and then hitting the “Control”, “Shift” and “A”
-keys on your keyboard simultaneously.  This will select all the phases at once.
-On the plot control choose the temperature for x axis, and select the Uiso
-of O2 (for example atom 20) for the y axis.  Clicking “Plot” will display
-the plot of Uiso(20) vs T.
-

-

-images/fig3-07
-
-
Figure 3.7: Displaying the refinement results as a function of external
-parameter: T-series refinement of LaMnO3, example of isotropic ADP of
-oxygen atom on general position in Pbnm setting. Notable are the offsets
-just above 700 K (Jahn-Teller transition), and at around 1000 K when sample
-converts from orthorhombic to rhombohedral symmetry.
-
-

-
Despite quite high temperatures, an onset of the static offset above the
-transition temperature is clearly marked by this parameter, as apparent in
-Figure 3.7. Curious user could repeat the same T-series refinement
-restricting the refinement range upper limit to say 5-6 Angstroms and observe
-the outcome. The refinement sequence execution should be very quick in this
-case.
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3.3.4 Sequential fitting of doping series

-
-
-
-
Fitting a series of PDF data that correspond to a set of samples with related
-chemistry, such as various doping series, represents another important
-sequential modeling aspect that is supported in PDFgui.
-

-
We will describe the procedure using an example of a series of data collected
-on LaMnO3 and series of Ca-doped LaMnO3 samples with various Ca content from 0
-to 0.28 at GEM instrument at ISIS, UK. To begin, from the “File” menu use
-Open Project selection to open lcmo-template.dpp project from the
-tutorial directory, which has an initial setup for this exercise.  Note the
-letter c in the file name, in contrast to the name used in the previous
-example. This project consists of a fit called lcmo-pbnm, which will serve
-as a template and which contains Pbnm phase of LaMnO3 and a 10 K data set,
-x000t010q35.gr. The difference here with respect to the template used in
-the previous example is that Ca sites are introduced in the structure, but are
-assigned zero occupancy. However, existence of the Ca dopant species in the
-structure of the template is essential for the macro to operate. Also, upper
-limit used in Fourier transform for obtaining this set of data is 35 inverse
-Angstroms, in contrast to 32 inverse Angstroms in previous example. Since
-different instrument was used, the value of Qdamp is different than in
-previous example.
-

-

-images/fig3-08
-
-
Figure 3.8: After loading of the Ca-doping data series of LaMnO3 system, proper
-doping assignment needs to be carried out, as the doping levels introspected
-from the file names in this example incorrectly reflect the scientific
-situation. Note that dopant atom has to be present in the template seed used
-to generate the linked sequence of fits.
-
-

-
In the same directory data corresponding to various Ca contents exist,
-collected at 10 K temperature, in particular x004t010q35.gr,
-x012t010q35.gr, x016t010q35.gr, x020t010q35.gr, x024t010q35.gr,
-and x028t010q35.gr. It should be noted at this point that the data files do
-not contain any relevant meta-data in the file headers. However, the doping
-level is somehow encrypted into the file names. We will establish a doping
-series fit sequence. Select Macros from the “Fit” menu on the menu bar,
-and choose “Doping Series”. The current action panel will reflect the
-selection. The base element and dopant need to be specified. A tool is provided
-that allows for data sets to be added. Click on “Add” button.  Using
-“Shift” and mouse-select operation you should select all the data sets
-mentioned in the above list, and then press “Open” button.  All the data sets
-will be loaded. The GUI will introspect both the file names and files
-themselves in attempt to obtain the doping (or in previous example temperature)
-information. Since the files do not contain meta-data, as mentioned earlier,
-the GUI is going to pick up doping information from the file names. The user
-should verify that the information is correct. In this particular case the
-doping information will not be correctly picked up, as for example 004 from the
-name is meant to be 0.04 doping, and the GUI would try to interpret it as 4.0
-doping. Similarly 028 would be interpreted as 28.0, while it was intended to
-mean 0.28 doping. These values should be edited and fixed manually by clicking
-on the corresponding values and simply typing in the correct values (Figure
-Figure 3.8).  The data can be ordered by doping by clicking the header.
-After you are done with editing, order the data by doping, as otherwise the
-series of fits that is to be automatically generated in the next step will be
-linked in an arbitrary way in which the data were loaded, rather than to
-reflect the scientific logic. There should be 6 data sets (with the initial
-x=0.0 data set there will be 7 chained fits total after this setup is done).
-Next, ensure that the template fit is selected on the fit tree. If this is the
-case, the “OK” button becomes clickable.  Clicking on the “OK” button will
-generate a sequence of linked fits in the fit tree in the order of the Ca
-content increase. Highlight all the fits in the fit tree to start the
-sequential refinement of the doping series.
-

-

-images/fig3-09
-
-
Figure 3.9: Sequence of refined parameters, such as lattice constants, can be
-plotted vs doping using PDFgui plotting facilities. Figure features lattice
-parameter b in Pbnm space group setting for series of Ca-doped LaMnO3
-samples for doping concentrations between 0 and 0.28 at 10 K temperature.
-
-

-
After the convergence is achieved for all the fits in the fit tree, the results
-can be displayed graphically such that various converged fit parameters are
-plotted versus Ca content. An example is provided in Figure  Figure 3.9
-featuring one of the lattice parameters.
-

-

-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
[ << ][ < ][ Up ][ > ][ >> ]            [Top][Contents][Index][ ? ]

-
-
3.3.5 Advanced post-processing of sequential refinement

-
-
-
-
-
While PDFgui allows to collate data from a series of sequential
-refinements, there are many data query options that are not
-possible or very tedious with a GUI.  A particularly tedious task would
-be to extract bond lengths for every temperature refined in
-a large series.  The GUI could supply menus for these tasks,
-but there are just too many options to serve them all.  In fact,
-the GUI just does not seem to be suitable interface and things
-are much easier and more flexible to accomplish with Python scripts.
-

-
The idea is to setup and run sequential refinement with PDFgui, but to
-do complicated data extractions with simple Python scripts.
-The PDFgui installation includes a ‘tui’ (Text User Interface)
-module that allows simple access to the data in a PDFgui project.
-

-
As a first example, let us assume that a converged sequential refinement
-from Sequential fitting of temperature series has been saved under the same name as
-lmo-template.ddp.
-The following Python script extracts temperatures and refined
-values of the lattice parameter c
-

-
# python script
+

+    

+
+    

+    
+    
+      
+        
+        
+        
+        
+        
+        
+        
+        
+        
+        
+        
+        
+        
+      
+    

+          [
+            << ]
+        
+          [
+            < ]
+        
+          [ Up ]
+        
+          [ > ]
+        
+          [ >> ]
+            
+          [Top]
+        
+          [Contents]
+        
+          [Index]
+        
+          [ ? ]
+        

+    
+    
1.5 What is new

+    
+    
+
+    
+    
Version 1.1, released March 2016

+
+    

+      Improvements and modifications since the last major release 1.0-r3067 from
+      April 2009.
+    

+    

+      
Anaconda installer

+      

+        

+          PDFgui is now distributed as a pre-built package for Anaconda Python.
+          The program is available for all platforms supported by Anaconda,
+          i.e., for 32 and 64-bit Linux, Mac OS X, and for 32 and 64-bit
+          Windows.
+        

+      

+      
upgrade for recent GUI libraries

+      

+        

+          Source codes were updated to work with WX GUI toolkit 2.9 or later.
+          Fixed blacked-out text fields on Mac OS X. Fixed missing toolbar in
+          plot-windows on Mac OS X.
+        

+      

+      
select atoms menu

+      

+        

+          Added “Select Atoms” context menu to the Phase
+          Configuration and Phase Constraints panels. This selects atom rows by
+          a range of indices or by atom type. Added keyboard shortcut
+          / for activating the atom-selection dialog.
+        

+      

+      
small enhancements

+      

+        

+          Fixed problems with r-grid interpolation near data boundaries.
+          Allow use of CIF-defined space groups for symmetry constraints. Use
+          consistent numbering for parameters created by symmetry constraints.
+          Improved export data tool in plot windows to group y-arrays
+          that are on the same x grid. Enhanced supercell expansion to
+          also adjust the coordinate constraints.
+        

+      

+      
project moved to GitHub

+      

+        

+          PDFgui source repository was converted from subversion to a Git
+          repository at
+          https://github.com/diffpy/diffpy.pdfgui. Project now uses Git tags to define software release and version
+          data.
+        

+      

+      
Unicode support

+      

+        

+          Allow accented characters in project filenames and in folder paths
+          where located. Allow accented characters for naming the fit tree
+          items. Note that such projects are unlikely to work with older
+          versions of PDFgui. Fix failure to exit when there is some uncaught
+          error in the at-exit cleanup functions.
+        

+      

+      
PDFgui tests

+      

+        

+          PDFgui installation now includes built-in tests. Added facility to
+          test PDFgui and all its DiffPy components. Implemented automated
+          testing and generation of test coverage reports when sources on GitHub
+          change.
+        

+      

+      
bug fixes

+      

+        

+          Quite a few. Consult the code history at
+          https://github.com/diffpy/diffpy.pdfgui/commits.
+        

+      

+    

+
+    
+    
Version 1.0, released April 2009

+
+    

+      This section describes improvements and modifications since the last
+      beta-release 1.0b.1792 from December 2007.
+    

+    

+      
updates and installation

+      

+        

+          PDFgui can be installed or updated with a simple run of the
+          easy_install script. easy_install checks our online code repository
+          for any newer versions and takes care of their download and
+          installation. It can be also used to add future DiffPy components as
+          they become available. This should work for Linux, Mac and Windows.
+        

+      

+      
Windows installer

+      

+        

+          The updated Windows package includes full installation of Python 2.5
+          and script for code updates. PDFgui can be installed under normal
+          Python2.5 tree if it has the easy_install script.
+        

+      

+      
particle shape correction stored with phase

+      

+        

+          The previous release of PDFgui had spherical shape correction factors
+          stored with PDF dataset. The new layout is more logical and allows
+          multi-phase refinements with separate shape corrections.
+        

+      

+      
step shape factor

+      

+        

+          Defined new shape factor that cuts off the simulated PDF at user
+          defined r-limit.
+        

+      

+      
cumulative Rw

+      

+        

+          Implemented calculation of cumulative Rw and option to show it in
+          PDFgui plot window.
+        

+      

+      
project post-processing

+      

+        

+          Implemented new module ‘tui’ (text user
+          interface) for simple access to the data in PDFgui project files. The
+          ‘tui’ module can be used in
+          easy-to-understand Python scripts for arbitrary data extraction or
+          conversion. It should be useful for project files with large
+          temperature or compositional series of PDF refinements.
+        

+      

+      
structure visualization

+      

+        

+          PDFgui can now show structures with any external structure viewer,
+          that accepts structure file as a command-line argument.
+        

+      

+      
space group representations

+      

+        

+          Added 249 space group representations in non-standard settings. The
+          new representations were generated using the
+          cctbx library and helpful hints
+          from Ralf W. Grosse-Kunstleve.
+        

+      

+      
symmetry constraints

+      

+        

+          Fixed issues with generation of symmetry requirements for the ADP
+          tensors.
+        

+      

+      
default ADP tensors

+      

+        

+          PDF contributions are not counted for atoms that have ADP tensors
+          Uij equal zero. Atoms are now inserted with a non-zero
+          Uij matrix. Added warning when a phase loaded from file has
+          atoms with zero ADPs.
+        

+      

+      
temperature series macro

+      

+        

+          The temperature series macro was broken for datasets at equal
+          temperature or when temperature contained decimal point. Improved file
+          and temperature sorting in the temperature series dialog.
+        

+      

+      
journal panel

+      
Fixed shortcut key handling and font size issues.

+      
startup option ‘--db-pdb’

+      

+        

+          The new command-line option starts Python debugger on PDFgui crash
+          instead of displaying error report dialog.
+        

+      

+      
grid interpolation

+      

+        

+          Fixed problems with r-grid interpolation appearing due to round-off
+          errors.
+        

+      

+      
data load on Windows

+      

+        

+          Windows version could not read PDF datasets with NaN (not-a-number)
+          values in the dGr column, because NaN is not supported by the Windows
+          C-library. Added check for NaN-s before converting to float.
+        

+      

+    

+
+    

+    
+    
+      
+        
+        
+        
+        
+        
+        
+        
+        
+        
+        
+        
+        
+        
+      
+    

+          [
+            << ]
+        
+          [
+            < ]
+        
+          [ Up ]
+        
+          [
+            > ]
+        
+          [ >> ]
+            
+          [Top]
+        
+          [Contents]
+        
+          [Index]
+        
+          [ ? ]
+        

+    
+    
1.6 Community

+    
+    
+    
+
+    

+      There are two Google groups for support and development of PDFgui and
+      other DiffPy software. Visit the links below for message archives or
+      instructions on subscription and posting.
+    

+    

+      

+        diffpy-users
+          https://groups.google.com/d/forum/diffpy-users
+      

+      

+        

+          Help on usage of PDFgui, PDFfit2 and other DiffPy packages. This group
+          should become a knowledge base of PDFgui user tips, tricks and
+          troubleshooting. Feel free to ask your question here.
+        

+      

+      

+        diffpy-dev
+          https://groups.google.com/d/forum/diffpy-dev
+      

+      

+        

+          For discussions about development and changes of PDFgui, PDFfit2 and
+          DiffPy library in general.
+        

+      

+    

+
+    

+    
+    
+      
+        
+        
+        
+        
+        
+        
+        
+        
+        
+        
+        
+        
+        
+      
+    

+          [
+            << ]
+        
+          [
+            < ]
+        
+          [ Up ]
+        
+          [
+            > ]
+        
+          [ >> ]
+            
+          [Top]
+        
+          [Contents]
+        
+          [Index]
+        
+          [ ? ]
+        

+    
+    
2 Quick start

+    
+
+    

+      In this chapter the PDFgui layout is briefly described, followed by a
+      simple tutorial example, spanning the GUI functionality and aimed at
+      novice users. Users familiar with the basics can proceed to
+      Examples and tutorials, or use
+      PDFgui reference sheets. All the
+      files used in examples are available in the source distribution or can be
+      downloaded from the DiffPy website.
+    

+    
+      
+        
+        
+        
+      
+      
+        
+        
+        
+      
+    

+          2.1 PDFgui layout
+          

+          2.2 Creating a simple fit using a preexisting structure file
+          

+
+    

+    
+    
+      
+        
+        
+        
+        
+        
+        
+        
+        
+        
+        
+        
+        
+        
+      
+    

+          [
+            << ]
+        
+          [
+            < ]
+        
+          [ Up ]
+        
+          [ > ]
+        
+          [ >> ]
+            
+          [Top]
+        
+          [Contents]
+        
+          [Index]
+        
+          [ ? ]
+        

+    
+    
2.1 PDFgui layout

+    
+
+    

+      Once PDFgui is invoked, a PDFgui window comes up. Its layout consists of a
+      “Menu Bar”, a “Tool Bar”, and a set of four panes.
+      The menu bar contains drop-down menus that provide various aspects of
+      PDFgui functionality. The tool bar features icons for commonly used
+      operations: creating a new project, opening an existing project, saving a
+      project, executing a refinement or calculation, stopping a refinement or
+      calculation, and making a quick plot. The four panes consist of the
+      “Fit Tree”, “Plot Control”, the“Current
+      Action” pane, and the “PDFfit2 Output” panel. These are
+      all shown in Figure 2.1.
+    

+    

+      The fit tree is used in setting up a fit protocol. The plot control serves
+      the user’s needs for graphically displaying the fits, as well as
+      various fit-related parameters. The content of the current action panel
+      changes as the refinement is being set up. It is a functional panel
+      through which the user configures the fit attributes, sets the fit
+      constraints, reviews the fit settings, displays fitting results, and also
+      carries out other setup steps. The progress of the PDFfit2 refinement
+      engine is displayed in the PDFfit2 output panel. All panels except the
+      current action panel are dockable windows that can be dragged across the
+      screen, resized and arranged to accommodate the individual visual needs of
+      the user. The window layout can also be controlled via the
+      “View” drop-down menu on the menu bar. An important part of
+      the PDFgui operativity is also conveniently available through mouse
+      operations such as select and right-click.
+    

+    

+    
+    
+      
+        
+        
+        
+        
+        
+        
+        
+        
+        
+        
+        
+        
+        
+      
+    

+          [
+            << ]
+        
+          [
+            < ]
+        
+          [ Up ]
+        
+          [
+            > ]
+        
+          [ >> ]
+            
+          [Top]
+        
+          [Contents]
+        
+          [Index]
+        
+          [ ? ]
+        

+    
+    

+      2.2 Creating a simple fit using a preexisting structure file
+    

+    
+    
+
+    

+      The purpose of this example is to familiarize the novice user with the
+      PDFgui basics. The goal is to create a simple fit of Ni PDF from a
+      preexisting structure file, associate a dataset with the refinement,
+      configure and execute a refinement, and display the result. Files to be
+      used in this exercise are Ni.stru and Ni-xray.gr (found in
+      the tutorial directory). To start, invoke PDFgui by clicking on the icon
+      on your desktop, selecting the program from your system’s program
+      menu, or by typing pdfgui in a terminal window.
+    

+    

+      First a new fit needs to be established. In the fit tree right-click the
+      mouse button, and select New Fit. This will generate a new fit
+      called “Fit 1” in the fit tree. The name of the fit is
+      highlighted and editable, so you need only to start typing to give the fit
+      a new name. The current action panel will display the pages that will hold
+      the fit and the results output. Note that the same action could be
+      achieved by selecting the New Fit option from the
+      “Fits” drop-down menu on the menu bar.
+    

+    

+      The next step in populating the fit tree is to load a structural model.
+      First, select the fit icon in the fit tree pane. Then, right-click the
+      mouse, invoking a drop-down menu. Select Insert Phase, which will
+      modify the current action panel. The same action could be performed from
+      the “Phases” drop-down menu on the menu bar by selecting
+      New Phase. In the current action panel options are offered to load
+      a structure from a file or to generate it from scratch. In this exercise a
+      preexisting structure file Ni.stru is to be loaded.
+    

+    

+      
+      images/fig2-01
+    

+    

+      Figure 2.1: PDFgui window with fit tree and Plot Control panels to the
+        left and current action panel to the right. The fit tree panel features
+        the current fit and the loaded Ni structure which is selected. The
+        current action panel displays phase configuration within the
+        “Configure” tab.
+      
+    

+    

+      Figure 2.1 shows the PDFgui appearance at this
+      stage of the exercise. The current action panel has three tabs,
+      “Configure”, “Constraints”, and
+      “Results” that could be selected using mouse. These will be
+      returned to later. The “Configure” panel displays
+      configuration information from the structure file. The top portion
+      contains lattice parameters, phase scale factor, and a set of parameters
+      intended to be used to account for correlated atomic motion effects that
+      typically sharpen the nearest neighbor PDF peak. These are delta1,
+      delta2, sratio, and rcut. The spdiameter and
+      stepcut parameters include scatterer size effects in the PDF. These
+      parameters will be described later. The bottom part of the panel contains
+      standard unit cell content related information such as atomic species,
+      their fractional coordinates, anisotropic ADPs, and site occupancies.
+    

+    

+      The next step is to load an experimental data set to be fit. Selected the
+      fit and right-click to bring up the context menu. From the menu choose
+      Insert Data Set. The same action could be performed through the
+      “Data” menu on the menu bar. The current action panel changes
+      accordingly, giving an option for a data set to be loaded from a file. In
+      this exercise Ni PDF data obtained using synchrotron x-ray radiation
+      collected at 6-ID-D at the Advanced Photon Source is used. This is
+      contained in a file Ni-xray.gr, which is to be loaded. Note that
+      among the exercise files there is also a file Ni-neutron.gr,
+      obtained using neutron radiation at the GPPD diffractometer at the IPNS
+      facility at the Argonne National Laboratory. Both x-ray and neutron
+      datasets were collected at 300 K.
+    

+    

+      
+      images/fig2-02
+    

+    

+      Figure 2.2: Appearance of a PDFgui window after a PDF dataset is
+        loaded. The Fit Tree panel features the current fit, loaded Ni
+        structure, and loaded Ni PDF dataset, G(r), which is selected. The
+        current action panel displays data set configuration within the
+        “Configure” tab.
+      
+    

+    

+      Figure 2.2 shows the PDFgui appearance at this
+      stage of the exercise. The “Configure” panel displays
+      configuration information from the data file. It should be noted that
+      depending on the software used to prepare the experimental PDF from the
+      raw data, the file may (or may not) contain meta-data reflecting the
+      experimental conditions and configuration. For example, software PDFgetX2
+      and PDFgetN, which can be used to prepare PDFs from x-ray and neutron
+      total scattering experiments respectively, supply meta-data in the header
+      of the data file. PDFgui reads this information and fills the appropriate
+      fields in the data set configuration panel. Caution should be exercised by
+      the user to verify that these data indeed correspond to the experimental
+      conditions. In the present example, x-ray radiation is used, and so the
+      x-ray selection is turned on for the scatterer type. The data range, fit
+      range, data scale factor, maximum Q value used in Fourier transform to
+      obtain the experimental PDF and the experiment specific parameters are
+      displayed. Parameters describing experimental resolution effects, Qdamp
+      and Qbroad, and experimental conditions, such as temperature and doping
+      (used for bookkeeping and for parametric plots) are also shown. If no
+      meta-data are present in a data file, this information should be supplied
+      by the user. Note also that the changes occurred at this stage in the plot
+      control panel, allowing user to plot the data. This is achieved by
+      selecting r in the X-choice box and Gobs (the observed G(r))
+      in the Y-list box and then pressing the “Plot” button. Since
+      no fitting has occurred so far, an attempt to plot calculated PDF profile
+      or a difference yields a blank plot. The data can also be displayed by
+      clicking the rightmost “quick-plot” button in the tool bar.
+    

+    

+      
+      images/fig2-03
+    

+    

+      Figure 2.3: Adjusting data set related configuration. 
+    

+    

+      Having specified the initial structure to be refined, and the data set to
+      be fit, we proceed to the refinement setup. First we adjust the initial
+      parameters and variables, and set up the constraints. The adjustments and
+      constraint setup are done on both the experimental data and the refined
+      structure levels, toggling between the corresponding
+      “Configure” and “Constraints” tabs. In the present
+      example the data related setup will be done first.
+    

+    

+      Click on the data set node (Ni-xray.gr) in the fit tree. In
+      Figure 2.3 the “Data Set
+      Configuration” panel is shown. We will adjust the fitting range, as
+      well as other parameters that reflect the experimental conditions. Since
+      there is no physical information in the region of r below the
+      nearest neighbor PDF peak position (as seen in the plot), and since this
+      region is often affected by noise and experimental artifacts, it is wise
+      to exclude it from fitting. We therefore set the value of the lower
+      boundary of the fitting range to 1.7. (Note that the units are Angstroms).
+      In addition, we set Qdamp parameter to a more realistic starting
+      value of 0.08. This is an instrument-dependent parameter is typically
+      obtained through a conventional calibration process at each PDF experiment
+      using a standard sample such as Ni or Si. Next, we select the
+      “Constraints” tab, and type @1 into the “Scale
+      Factor” edit box. This will assign refinement parameter 1 to the
+      data scale factor. Note that this is the syntax used for assigning the
+      refinement parameters in PDFfit2 engine. Similarly, assign parameter 2 to
+      Qdamp by inserting @2 into the appropriate edit box. This is
+      illustrated in Figure Figure 2.4.
+    

+    

+      
+      images/fig2-04
+    

+    

+      Figure 2.4: Setting up the refinement parameters and constraints.
+      
+    

+    

+      Further, we set constraints related to the structural model, by selecting
+      the phase node (Ni.stru) on the fit tree, adjusting the initial
+      parameter values if necessary (not done here), and proceeding to the
+      “Constraints” tab. We note that the phase configuration was
+      performed automatically when the structure file was loaded. We assign the
+      refinement parameter 3 to all three lattice constants, a, b, and c,
+      reflecting the fact that the structure is cubic. Isotropic ADPs are
+      assigned to all Ni atoms in the refined cell as refinement parameter 4.
+      This can conveniently be done by highlighting the “u11”,
+      “u22” and “u33” cells for all four atoms, and
+      typing @4 and then pressing “Enter” on your keyboard.
+      The outcome is shown in Figure Figure 2.5.
+    

+
+    

+      
+      images/fig2-05
+    

+    

+      Figure 2.5: Setting up the refinement parameters and constraints.
+      
+    

+    

+      Note that constrained parameters cannot be adjusted on the
+      “Configuration” panel since they are no longer independent. It
+      should also be noted that as a part of the PDFfit2 syntax a refinement
+      parameter can also be defined as a math expression
+      f(@n1,@n2,@n3,...) where @n1 stands for fitted parameter,
+      and n1, n2,... are arbitrary positive integers enumerating
+      the parameters. This allows simple linking of related variables. For
+      example, since cell lengths a, b, and c are all expressed as @3,
+      the refined structure will remain cubic. Also note that the enumeration of
+      the parameters can be arbitrary, enumeration does not have to follow any
+      particular order. The quantities within a fit that are enumerated with the
+      same number will be assigned the same parameter, hence caution should be
+      exercised to avoid unintentional assignment of the same parameter to
+      physically different quantities. Automatic parameter assignment (see
+      further below) is done in such a way as to disallow for such situations to
+      happen. If assignment is done in part manually, in particular for complex
+      setups, it is recommended to verify that the parameter assignment is done
+      correctly.
+    

+    

+      
+      images/fig2-06
+    

+    

+      Figure 2.6: Reviewing the fit parameters and conditions. 
+    

+    

+      The setup for the present example is now completed. By selecting the fit
+      node on the fit tree the current action window shows
+      “Parameters” tab, which displays the used refinement
+      parameters for review, Figure 2.6. It shows the
+      initial values, and allows for updates and for refinement parameters to be
+      released or fixed depending on whether the corresponding
+      “Fixed” box is unchecked or checked, respectively. The
+      “Refined” column, which is currently empty, will be populated
+      with the refined values of the parameters with the fit completes. If the
+      initial parameter values are to be changed, using “Apply
+      parameters” button will update the values of the parameters on all
+      relevant “Configuration” panels. The refinement is executed by
+      clicking the “gear” icon on the tool bar. The refinement can
+      be stopped prematurely by clicking on the “stop” icon on the
+      tool bar. During the refinement the refinement progress will be directly
+      reported in the PDFfit2 Output panel. This is illustrated in
+      Figure 2.7.
+    

+    

+      
+      images/fig2-07
+    

+    

+      Figure 2.7: While the refinement is running, the refinement progress is
+        displayed in the PDFfit2 Output panel.
+      
+    

+    

+      After the fitting is completed, the fit summary is provided in the
+      “Results” tab of the current action panel associated with the
+      fit node. Similarly, if the “Results” tab is displayed when
+      Ni.stru or Ni-xray.gr are selected, values of all
+      corresponding refined parameters for the converged model are displayed.
+    

+    

+      If the fit results are acceptable, one or more refined values could be
+      copied to become new initial parameters for possible further refinement,
+      where appropriate. This is be done in the “Parameters” tab of
+      the fit by highlighting refined parameters to be copied, right-clicking,
+      and and selecting Copy Refined To Initial. This is illustrated in
+      Figure 2.8. Note that you loose the original
+      starting values when copying values in this way, which may make it
+      difficult to reproduce the fit.
+    

+    

+      
+      images/fig2-08
+    

+    

+      Figure 2.8: Updating the set of initial values of refined parameters.
+      
+    

+    

+      The fit can be displayed graphically by clicking at the “quick
+      plot” icon on the tool bar. Alternatively, desired items to be
+      displayed can be selected from the plot control and plotted on the screen.
+      Depending on whether the structure or the data are selected on the fit
+      tree, either refined structural parameters or the experiment related
+      parameters and fit could be plotted. An example of the fit display is
+      shown in Figure 2.9, and a selected parameter
+      plot vs iteration step in Figure 2.10. If the
+      plotting window remains open while the fitting is in progress, the content
+      will be updated after each fit iteration.
+    

+    

+      
+      images/fig2-09
+    

+    

+      Figure 2.9: An example of PDFgui plotting capabilities: displaying a
+        fit.
+      
+    

+    

+      
+      images/fig2-10
+    

+    

+      Figure 2.10: An example of PDFgui plotting capabilities: displaying a
+        parameter.
+      
+    

+    

+      PDFgui is furnished with “Journal” capability, which can be
+      found under the “View” menu, and represents a convenient way
+      to archive project-related notes, as illustrated in
+      Figure 2.11. These notes can be exported as a
+      text file, or saved along with the entire project for future reference.
+    

+    

+      
+      images/fig2-11
+    

+    

+      Figure 2.11: Using “Journal” feature can be a convenient
+        way for taking notes.
+      
+    

+    

+      The project can be saved at any stage in its present configuration through
+      choice of Save Project as or Save Project as appropriate
+      from the “File” drop-down menu. The PDFgui project file has
+      “ddp” extension. In addition to saving a project, various
+      parts of the project, both structure related and data related, can be
+      exported to external files by making an appropriate selection from the
+      “Phases” and “Data” drop-down menus. The phases
+      (starting or converged) can be saved in one of many formats. The model PDF
+      profile can be exported through “Data” menu and will be saved
+      as a five-column “.fgr” file. The first four columns are
+      r, G(r), dr, and dG(r), and the fifth column
+      is the difference curve between the data and the model. Note that the
+      model PDF and the difference are only calculated within the user-specified
+      fitting range.
+    

+
+    

+    
+    
+      
+        
+        
+        
+        
+        
+        
+        
+        
+        
+        
+        
+        
+        
+      
+    

+          [
+            << ]
+        
+          [
+            < ]
+        
+          [ Up ]
+        
+          [
+            > ]
+        
+          [ >> ]
+            
+          [Top]
+        
+          [Contents]
+        
+          [Index]
+        
+          [ ? ]
+        

+    
+    
3 Examples and tutorials

+    
+    
+
+    

+      In this chapter we present series of examples and tutorials aimed at users
+      already comfortable with the GUI, to provide training in advanced GUI
+      features designed for most common modeling situations, such as building
+      the structure from scratch, calculating the PDF based on a given
+      structure, linking fits, and creating and executing a series of fits on a
+      sequence of data sets.
+    

+    
+      
+        
+        
+        
+      
+      
+        
+        
+        
+      
+      
+        
+        
+        
+      
+      
+        
+        
+        
+      
+    

+          3.1 Building structure model using crystal symmetry
+          

+          3.2 Calculating PDF from a structure
+          

+          3.3 Sequential fitting
+          

+          3.4 Nanoparticle structure
+          

+
+    

+    
+    
+      
+        
+        
+        
+        
+        
+        
+        
+        
+        
+        
+        
+        
+        
+      
+    

+          [
+            << ]
+        
+          [
+            < ]
+        
+          [ Up ]
+        
+          [
+            > ]
+        
+          [ >> ]
+            
+          [Top]
+        
+          [Contents]
+        
+          [Index]
+        
+          [ ? ]
+        

+    
+    
3.1 Building structure model using crystal symmetry

+    
+    
+
+    

+      The purpose of this example is to demonstrate to the user the symmetry
+      expansion capabilities of PDFgui. The goal is again to create a simple fit
+      of Ni PDF, but this time from scratch rather than from a preexisting
+      structure file. The focus will be on the symmetry expansion of the
+      structure, and the steps that are described earlier in
+      Creating a simple fit using a preexisting structure file
+      are left for the user to recreate. File to be used in this exercise is
+      Ni-xray.gr. To start, invoke PDFgui.
+    

+    

+      To begin, a new fit again needs to be established by right-clicking the
+      mouse button on the fit tree pane, and selecting New Fit. This will
+      generate a new fit called Fit 1 as in the previous example. The next step
+      in populating the fitting tree is to introduce a structural model. This
+      time a new phase will be added and the model built up from scratch. Select
+      the fit icon in the Fit Tree pane. Then right-click the mouse and select
+      Insert Phase, which will modify the current action panel. In the
+      current action panel options are offered to load a structure from a file
+      or to generate it from scratch. Select “New” to build up
+      structure from scratch. The Fit Tree will be populated with a new item
+      “New Phase”. Rename this phase to “Ni fcc”. The
+      current action panel now displays default phase configuration with
+      “dummy” values and no atoms. Edit the lattice parameters and
+      set them to reflect the symmetry, in this case set the lengths to 3.52
+      Angstroms and all the angles to 90 degrees. Pressing “Tab” on
+      the keyboard will take you from one form-field to the next. To introduce
+      new atoms right-click with your mouse onto elem tab in the Phase
+      Constraints grid, and select desired number of atoms in the asymmetric
+      unit via the dialog box that pops up. For the Ni case, select one row
+      only. A new row will then show up in the table and the name of the element
+      will be highlighted. Type in Ni for the element name. It is
+      important that the element name is typed in correctly, as this is further
+      used to search a database for the scattering characteristics of that
+      site(1). Further, highlight cells in the
+      u11, u22, and u33 columns and type in the initial
+      value 0.0025.
+    

+
+    

+      Now right-click with the mouse on the element name, and select
+      “Expand space group...” option. A dialog box will appear, as
+      shown in Figure 3.1, requesting space group
+      information and the choice of origin. Choose “Fm-3m” in the
+      choice box and hit enter. You can also type in the choice box
+      “Fm-3m” or “225”, the space group number. This
+      will expand the unit cell to four Ni sites with the proper symmetry.
+    

+    

+      
+      images/fig3-01
+    

+    

+      Figure 3.1: Expanding the unit cell using space group information.
+      
+    

+    

+      In order to set the symmetry constraints for the refinement, select
+      “Constraints” tab, highlight all the atoms, and right-click to
+      invoke a menu. Note that hitting “Control” and “A”
+      simultaneously will select all the atoms if the grid is active. (If the
+      fit tree is active, it will select all tree items). Click on
+      “Symmetry constraints...”, and a dialog box will appear asking
+      for the space group to be used and whether you want the positions and/or
+      the thermal parameters to be constrained, as shown in
+      Figure 3.2. The default is to use the space
+      group used for expansion, and to constrain everything according to the
+      symmetry. Since all the positions are special, these will not be refinable
+      by symmetry, and the thermal parameters will be isotropic. The program
+      will assign parameters according to symmetry using default names that can
+      be renamed and/or reassigned by the user. To be consistent with the naming
+      from the first example, one could assign the lattice parameters as
+      @3 and the isotropic ADPs as @4. Note that parameters can be
+      quickly renamed or consolidated in the “Parameters” panel of
+      the fit node using the right-click menu. It is important to note that the
+      table reflecting constraints is the only place that program refers
+      to for the symmetry. What is written there will be used, and if the table
+      is tampered with, then the original symmetry obtained using symmetry
+      expansion feature will not be preserved. Therefore, the expansion
+      tool represents a convenience tool and nothing more than that. The
+      remaining steps of this example are identical to these described in
+      Creating a simple fit using a preexisting structure file.
+    

+    

+      
+      images/fig3-02
+    

+    

+      Figure 3.2: Setting up symmetry constraints to be used in a refinement.
+      
+    

+    

+    
+    
+      
+        
+        
+        
+        
+        
+        
+        
+        
+        
+        
+        
+        
+        
+      
+    

+          [
+            << ]
+        
+          [
+            < ]
+        
+          [ Up ]
+        
+          [
+            > ]
+        
+          [ >> ]
+            
+          [Top]
+        
+          [Contents]
+        
+          [Index]
+        
+          [ ? ]
+        

+    
+    
3.2 Calculating PDF from a structure

+    
+
+    

+      There is often a need for obtaining a calculated PDF profile for a given
+      structure instead of performing a fit. In order to carry out a
+      calculation, an underlying structure needs to be specified. This can
+      either be loaded from a file or generated from scratch. Suppose that we
+      have a Ni structure populating a fit tree using steps described in either
+      Creating a simple fit using a preexisting structure file
+      or in
+      Building structure model using crystal symmetry, and that we would like to calculate Ni PDF using neutron radiation.
+      Highlight the Ni structure on fit tree. Either right-click and select
+      Insert Calculation or select New Calculation from
+      “Calculation” menu. The current action panel will display
+      information very similar to that when a data set is loaded, as shown in
+      Figure 3.3.
+    

+    

+      
+      images/fig3-03
+    

+    

+      Figure 3.3: An example of the calculation configuration panel.
+      
+    

+    

+      Now specify conditions to be used for the calculation, such as radiation
+      type, calculation range and corresponding r-grid size, as well as
+      instrument resolution and maximum momentum transfer parameters. For the
+      later two, the default values of parameters could be used, or values could
+      be specified that closely mimic the experimental conditions on some
+      particular instrument of interest. After the conditions are set, the gear
+      icon on the tool bar can be used to execute the calculation (or
+      alternatively select Run Selected Calculation from the
+      “Calculations” menu). For our exercise, select
+      Neutron scatterer type. To mimic the experimental data used earlier
+      in the tutorial, select for example 0.01 for the r-grid size, and
+      use 0.08 and 25.0 for resolution and maximum momentum transfer parameters
+      respectively. Execute the calculation and observe the result by clicking
+      on the quick plot icon on the tool bar. To export the calculated PDF, use
+      the Export Selected Calculation choice on the
+      “Calculations” menu.
+    

+    

+    
+    
+      
+        
+        
+        
+        
+        
+        
+        
+        
+        
+        
+        
+        
+        
+      
+    

+          [
+            << ]
+        
+          [
+            < ]
+        
+          [ Up ]
+        
+          [
+            > ]
+        
+          [ >> ]
+            
+          [Top]
+        
+          [Contents]
+        
+          [Index]
+        
+          [ ? ]
+        

+    
+    
3.3 Sequential fitting

+    
+
+    

+      In many practical situations there is a need to set a series of
+      refinements that are linked in a sequence. In what follows we will
+      describe multi-stage fitting capabilities of PDFgui, followed by
+      description of three pre-made macros that implement sequential fitting:
+      fitting of r-series on a single data set, temperature series on a
+      set of data corresponding to various temperatures, and a doping series on
+      a set of data corresponding to samples whose chemical content changes in
+      some systematic way. These macros can be accessed from the menu bar,
+      “Fits” menu, Macros selection on the drop-down menu.
+    

+
+    
+      
+        
+        
+        
+      
+      
+        
+        
+        
+      
+      
+        
+        
+        
+      
+      
+        
+        
+        
+      
+      
+        
+        
+        
+      
+    

+          3.3.1 Multistage fitting
+          

+          3.3.2 Sequential fitting of incremental r-series
+          

+          3.3.3 Sequential fitting of temperature series
+          

+          3.3.4 Sequential fitting of doping series
+          

+          3.3.5 Advanced post-processing of sequential refinement
+          

+
+    

+    
+    
+      
+        
+        
+        
+        
+        
+        
+        
+        
+        
+        
+        
+        
+        
+      
+    

+          [
+            << ]
+        
+          [
+            < ]
+        
+          [ Up ]
+        
+          [
+            > ]
+        
+          [ >> ]
+            
+          [Top]
+        
+          [Contents]
+        
+          [Index]
+        
+          [ ? ]
+        

+    
+    
3.3.1 Multistage fitting

+    
+
+    

+      Here we describe how to string together several fits. To begin, create a
+      fit as explained earlier. We assume this fit is named “Fit 1”.
+      The next step is to copy the fit. This is achieved by right-clicking on
+      the fit node in the the fit tree, and selecting “Copy” option
+      from the pop-up menu. Once this is done, the fit can be pasted by
+      selecting either “Paste Fit” or “Paste Linked Fit”
+      from the pop-up menu. We will link the fits manually for the sake of
+      instruction, so select “Paste Fit”. (“Paste Linked
+      Fit” will do all of what follows automatically.) Selecting
+      “Paste Fit” will create “Fit 1_copy”, a copy of
+      “Fit 1” in the fit, which has the. The next step is to link
+      the fits. Select the new fit node on the fit tree. All aspects of the fit
+      are duplicated in the new fit, but so far are not associated with the
+      original fit.
+    

+    

+      In the “Parameters” panel, select the entire
+      “Initial” column. Type “=Fit 1” and then press
+      “Enter”. The “Initial” values of the parameters
+      should now read “=Fit 1:n”, where n is the index of the
+      parameter. This brings us to the linking syntax. A parameter in this fit
+      can be linked to any other parameter in any other fit with
+      “=name:index” syntax. Here, “name” is the name of
+      another fit to which the link is made, and “index” is the
+      index of a parameter in that fit. If “:index” is omitted, it
+      will default to the index of the parameter one is linking from. A linked
+      parameter uses the refined value of the link as its initial value,
+      or the initial value if the linked parameter is not yet refined. An
+      example of this is shown in Figure 3.4.
+    

+    

+      
+      images/fig3-04
+    

+    

+      Figure 3.4: An example of linked fits. The output of a converged fit
+        will be fed into the succeeding fit in the sequence as an input.
+      
+    

+    

+      Now that we have a linked fit, we can change it in some aspect. We could
+      delete and replace the data set or phase, or we could or we can add
+      parameter to see if we can improve the fit, without modifying the
+      configuration of the original fit. Here we will add additional parameters
+      to improve the fit. If our Ni example was used and copied in this
+      exercise, one can select Ni.stru phase of “Fit 1_copy”
+      and introduce parameter delta2 by inserting “@5” in the
+      appropriate box of the “Constraints” tab of that phase. This
+      is a quadratic atomic correlation factor, a parameter related to the
+      correlated motion of atoms, and as such should help in sharpening up the
+      nearest neighbor PDF peak in the model PDF profile. Highlight the fits on
+      the fit tree by holding down “Ctrl” on the keyboard while
+      selecting each in sequence. Alternately, select a single fit and hit
+      “Ctrl”+“Shift”+“A” simultaneously on
+      the keyboard. Once the fits are selected, run them by pressing the
+      “gear” icon in the tool bar. Only the highlighted fits will be
+      executed. The fitting will proceed in stages, so the first fit is executed
+      first, and, after it is converged, the second one. After the fitting of
+      the sequence is over, you may plot the results in the same window by
+      selecting both data set nodes. Change the offset in the plotting window to
+      0 and plot Gcalc versus r. Notable is a sharper nearest
+      neighbor PDF peak in the second fit, improving the fit to the Ni data
+      compared to the “Fit 1” achievement.
+    

+    

+      We note here that there is also a linear atomic correlation factor
+      delta1. This one is appropriate to use in cases of high
+      temperature, while delta2 is more appropriate for the case of low
+      temperatures. An alternative way to include the correlated motion effects
+      on PDF is to introduce sratio parameter that defines low-r
+      to high-r PDF peak ratio, and rcut limit needs to be
+      specified that defines a cutoff distance. The two approaches of accounting
+      for correlated motion should not be used simultaneously. See the
+      PDFgui publication and references therein for a more thorough description
+      of these parameters.
+    

+    

+    
+    
+      
+        
+        
+        
+        
+        
+        
+        
+        
+        
+        
+        
+        
+        
+      
+    

+          [
+            << ]
+        
+          [
+            < ]
+        
+          [ Up ]
+        
+          [
+            > ]
+        
+          [ >> ]
+            
+          [Top]
+        
+          [Contents]
+        
+          [Index]
+        
+          [ ? ]
+        

+    
+    
3.3.2 Sequential fitting of incremental r-series

+    
+    
+
+    

+      In certain modeling situations the user could benefit from fitting a data
+      set through a series of refinements that differ one from another by the
+      corresponding fitting ranges. This could either be a case when upper
+      r-limit is to be changed incrementally, or when a fixed width
+      r-window is to be defined for a box-car fitting approach. An
+      example of this when one wants to study the details of the local- to
+      average-structure crossover in a complex material. PDFgui has a
+      pre-written macro that automates the setup of this type of refinement. We
+      will illustrate these capabilities through a simple Ni example.
+    

+    

+      Generate a complete fit, including a phase and a dataset, as explained in
+      Creating a simple fit using a preexisting structure file. Select the fit from the fit tree. From the “Fits” menu,
+      select Macros, and choose “r-Series” option. The
+      Current Action panel will display simple setting requirements, arranged in
+      two rows of three dialog boxes each, that need to be filled with values to
+      be specified by the user. An example of this is shown in Figure
+      Figure 3.5.
+    

+    

+      The first row deals with the increment setup of the upper r of the
+      refinements. User should specify the first and the last fit maximum
+      r-value, and corresponding step (increment), all in units of
+      Angstroms. In the second row information is needed to specify the lower
+      r refinement limit. Again, the user sets the first and the last
+      value, and step. This allows for a box car of either fixed or variable
+      width to be defined. If the second row is left blank, the corresponding
+      refinement series will be with incremental maximum r only, and
+      fixed lower limit. For the purpose of this exercise lets perform
+      incremental fitting of Ni-data with 4 steps total, and fixed lower limit.
+      To achieve this, type 5 for the first upper limit, 20 for the last upper
+      limit, and the step of 5 Angstroms. Leave the second row blank. Once this
+      is done, make sure that the Ni fit, which in this situation serves as a
+      template, is highlighted in the fit tree, and then click “OK”
+      in the current action panel. This will generate 4 new fits below the
+      original fit, and these four fits will constitute your series, with
+      desired incremental limits. Select all four of them and execute the
+      refinement. Once the sequence is done, you can review the results using
+      the plot control.
+    

+    

+      
+      images/fig3-05
+    

+    

+      Figure 3.5: Appearance of the setup panel for specifying an incremental
+        r-series fit conditions.
+      
+    

+    

+    
+    
+      
+        
+        
+        
+        
+        
+        
+        
+        
+        
+        
+        
+        
+        
+      
+    

+          [
+            << ]
+        
+          [
+            < ]
+        
+          [ Up ]
+        
+          [
+            > ]
+        
+          [ >> ]
+            
+          [Top]
+        
+          [Contents]
+        
+          [Index]
+        
+          [ ? ]
+        

+    
+    
3.3.3 Sequential fitting of temperature series

+    
+    
+
+    

+      Frequently, one must handle a large number of data sets originating from a
+      single sample collected at various temperatures. One of the common
+      modeling schemes in such cases is to perform sequential fitting of such
+      data series, which is known to yield well behaved modeling parameters.
+      PDFgui has a pre-written macro that allows for this modeling situation to
+      be accommodated.
+    

+    

+      We will describe the procedure using an example of a temperature series of
+      data collected on LaMnO3 at various temperatures from 300 K to 1150 K at
+      NPDF instrument at LANSCE at Los Alamos National Laboratory. This material
+      exhibits Jahn-Teller (JT) order-disorder phase transition just above 700
+      K, where the long range orbital order is lost at high temperature, but the
+      local JT distortion survives. The formal space group does not change at
+      this transition.
+    

+    

+      To begin, from the “File” menu use
+      Open Project selection to open lmo-template.dpp project from
+      the tutorial directory. This project consists of a fit called
+      lmo-pbnm , which will serve as a template and which contains
+      Pbnm phase of LaMnO3 and a 300 K data set. The fit refinement is
+      set up to cover 1.7-19.5 Angstroms range, and all the parameter values are
+      set to their converged values for this temperature. The fit setup uses
+      isotropic ADPs for all atomic sites. In the same directory data
+      corresponding to various temperatures exist, in particular 300K.gr,
+      550K.gr, 650K.gr, 700K.gr, 720K.gr,
+      730K.gr, 740K.gr, 750K.gr, 800K.gr,
+      880K.gr, 980K.gr, 1050K.gr, 1100K.gr, and
+      1150K.gr. We will establish a T-series fit sequence. Select
+      Macros
+      from the “Fit” menu on the menu bar, and choose
+      “Temperature Series”. The current action panel will reflect
+      the selection. A tool is provided that allows for data sets to be added.
+      Click on “Add” button. Using “Shift” and
+      mouse-select operation you should select all the data sets mentioned in
+      the above list, except the 300 K one, as this is already in the template
+      fit, and then press “Open”. All the data sets will be loaded.
+      Since the files contain meta-data, as mentioned earlier, the GUI is going
+      to pick up temperature information from the files. User should verify that
+      the information is correct. The data can be ordered by temperature by
+      clicking the “Temperature” header.
+    

+    

+      
+      images/fig3-06
+    

+    

+      Figure 3.6: Setting up a T-series sequential refinement for LaMnO3.
+        Ordering by temperature will ensure that the fits are linked correctly.
+      
+    

+    

+      Order the data by temperature (Figure 3.6), as
+      otherwise the series of fits that is to be automatically generated in the
+      next step will be linked in an arbitrary way in which the data were
+      loaded, rather than to reflect the scientific logic. There should be 13
+      data sets. Next, ensure that the template fit is selected on the fit tree.
+      If this is the case, the “OK” button becomes clickable.
+      Clicking on the “OK” button will generate a sequence of linked
+      fits in the fit tree in the order of the temperature increase. Each fit is
+      linked to the previous, except for the template fit for the 300 K data.
+      Highlight all the fits in the fit tree to start the sequential refinement
+      of the T-series. The results can then be displayed in Fit Control such
+      that various converged fit parameters are plotted versus temperature.
+    

+    

+      In terms of the science behind the LaMnO3 example, it is interesting to
+      plot isotropic ADP of the oxygen at general position. Select all the
+      phases on the fit tree by selecting one and then hitting the
+      “Control”, “Shift” and “A” keys on
+      your keyboard simultaneously. This will select all the phases at once. On
+      the plot control choose the temperature for x axis, and select the
+      Uiso of O2 (for example atom 20) for the y axis. Clicking
+      “Plot” will display the plot of Uiso(20) vs T.
+    

+    

+      
+      images/fig3-07
+    

+    

+      Figure 3.7: Displaying the refinement results as a function of external
+        parameter: T-series refinement of LaMnO3, example of isotropic ADP of
+        oxygen atom on general position in Pbnm setting. Notable are the
+        offsets just above 700 K (Jahn-Teller transition), and at around 1000 K
+        when sample converts from orthorhombic to rhombohedral symmetry.
+      
+    

+    

+      Despite quite high temperatures, an onset of the static offset above the
+      transition temperature is clearly marked by this parameter, as apparent in
+      Figure 3.7. Curious user could repeat the same
+      T-series refinement restricting the refinement range upper limit to say
+      5-6 Angstroms and observe the outcome. The refinement sequence execution
+      should be very quick in this case.
+    

+    

+    
+    
+      
+        
+        
+        
+        
+        
+        
+        
+        
+        
+        
+        
+        
+        
+      
+    

+          [
+            << ]
+        
+          [
+            < ]
+        
+          [ Up ]
+        
+          [
+            > ]
+        
+          [ >> ]
+            
+          [Top]
+        
+          [Contents]
+        
+          [Index]
+        
+          [ ? ]
+        

+    
+    
3.3.4 Sequential fitting of doping series

+    
+    
+
+    

+      Fitting a series of PDF data that correspond to a set of samples with
+      related chemistry, such as various doping series, represents another
+      important sequential modeling aspect that is supported in PDFgui.
+    

+    

+      We will describe the procedure using an example of a series of data
+      collected on LaMnO3 and series of Ca-doped LaMnO3 samples with various Ca
+      content from 0 to 0.28 at GEM instrument at ISIS, UK. To begin, from the
+      “File” menu use Open Project selection to open
+      lcmo-template.dpp project from the tutorial directory, which has an
+      initial setup for this exercise. Note the letter c in the file
+      name, in contrast to the name used in the previous example. This project
+      consists of a fit called lcmo-pbnm, which will serve as a template
+      and which contains Pbnm phase of LaMnO3 and a 10 K data set,
+      x000t010q35.gr. The difference here with respect to the template
+      used in the previous example is that Ca sites are introduced in the
+      structure, but are assigned zero occupancy. However, existence of the Ca
+      dopant species in the structure of the template is essential for the macro
+      to operate. Also, upper limit used in Fourier transform for obtaining this
+      set of data is 35 inverse Angstroms, in contrast to 32 inverse Angstroms
+      in previous example. Since different instrument was used, the value of
+      Qdamp is different than in previous example.
+    

+    

+      
+      images/fig3-08
+    

+    

+      Figure 3.8: After loading of the Ca-doping data series of LaMnO3
+        system, proper doping assignment needs to be carried out, as the doping
+        levels introspected from the file names in this example incorrectly
+        reflect the scientific situation. Note that dopant atom has to be
+        present in the template seed used to generate the linked sequence of
+        fits.
+      
+    

+    

+      In the same directory data corresponding to various Ca contents exist,
+      collected at 10 K temperature, in particular x004t010q35.gr,
+      x012t010q35.gr, x016t010q35.gr, x020t010q35.gr,
+      x024t010q35.gr, and x028t010q35.gr. It should be noted at
+      this point that the data files do not contain any relevant meta-data in
+      the file headers. However, the doping level is somehow encrypted into the
+      file names. We will establish a doping series fit sequence. Select
+      Macros from the “Fit” menu on the menu bar, and choose
+      “Doping Series”. The current action panel will reflect the
+      selection. The base element and dopant need to be specified. A tool is
+      provided that allows for data sets to be added. Click on “Add”
+      button. Using “Shift” and mouse-select operation you should
+      select all the data sets mentioned in the above list, and then press
+      “Open” button. All the data sets will be loaded. The GUI will
+      introspect both the file names and files themselves in attempt to obtain
+      the doping (or in previous example temperature) information. Since the
+      files do not contain meta-data, as mentioned earlier, the GUI is going to
+      pick up doping information from the file names. The user should verify
+      that the information is correct. In this particular case the doping
+      information will not be correctly picked up, as for example 004 from the
+      name is meant to be 0.04 doping, and the GUI would try to interpret it as
+      4.0 doping. Similarly 028 would be interpreted as 28.0, while it was
+      intended to mean 0.28 doping. These values should be edited and fixed
+      manually by clicking on the corresponding values and simply typing in the
+      correct values (Figure Figure 3.8). The data
+      can be ordered by doping by clicking the header. After you are done with
+      editing, order the data by doping, as otherwise the series of fits that is
+      to be automatically generated in the next step will be linked in an
+      arbitrary way in which the data were loaded, rather than to reflect the
+      scientific logic. There should be 6 data sets (with the initial x=0.0 data
+      set there will be 7 chained fits total after this setup is done). Next,
+      ensure that the template fit is selected on the fit tree. If this is the
+      case, the “OK” button becomes clickable. Clicking on the
+      “OK” button will generate a sequence of linked fits in the fit
+      tree in the order of the Ca content increase. Highlight all the fits in
+      the fit tree to start the sequential refinement of the doping series.
+    

+    

+      
+      images/fig3-09
+    

+    

+      Figure 3.9: Sequence of refined parameters, such as lattice constants,
+        can be plotted vs doping using PDFgui plotting facilities. Figure
+        features lattice parameter b in Pbnm space group setting
+        for series of Ca-doped LaMnO3 samples for doping concentrations between
+        0 and 0.28 at 10 K temperature.
+      
+    

+    

+      After the convergence is achieved for all the fits in the fit tree, the
+      results can be displayed graphically such that various converged fit
+      parameters are plotted versus Ca content. An example is provided in Figure
+      Figure 3.9
+      featuring one of the lattice parameters.
+    

+    

+    
+    
+      
+        
+        
+        
+        
+        
+        
+        
+        
+        
+        
+        
+        
+        
+      
+    

+          [
+            << ]
+        
+          [
+            < ]
+        
+          [ Up ]
+        
+          [
+            > ]
+        
+          [ >> ]
+            
+          [Top]
+        
+          [Contents]
+        
+          [Index]
+        
+          [ ? ]
+        

+    
+    

+      3.3.5 Advanced post-processing of sequential refinement
+    

+    
+    
+    
+
+    

+      While PDFgui allows to collate data from a series of sequential
+      refinements, there are many data query options that are not possible or
+      very tedious with a GUI. A particularly tedious task would be to extract
+      bond lengths for every temperature refined in a large series. The GUI
+      could supply menus for these tasks, but there are just too many options to
+      serve them all. In fact, the GUI just does not seem to be suitable
+      interface and things are much easier and more flexible to accomplish with
+      Python scripts.
+    

+    

+      The idea is to setup and run sequential refinement with PDFgui, but to do
+      complicated data extractions with simple Python scripts. The PDFgui
+      installation includes a ‘tui’ (Text User
+      Interface) module that allows simple access to the data in a PDFgui
+      project.
+    

+    

+      As a first example, let us assume that a converged sequential refinement
+      from
+      Sequential fitting of temperature series
+      has been saved under the same name as lmo-template.ddp. The
+      following Python script extracts temperatures and refined values of the
+      lattice parameter c
+    

+    

+      
+# python script
 from diffpy.pdfgui import tui             # import the tui library
 prj = tui.LoadProject('lmo-template.ddp') # read PDFgui project file
 temperatures = prj.getTemperatures()      # list of temperature values
@@ -1940,1095 +3178,2385 @@ 
3.3.5 Advanced post-processing of sequential refinement

-
-
Save the example above to a file, say “lmo_refined_c.py” and run
-it as
-

-
python lmo_refined_c.py
-

-
Note that the script cannot load the unmodified lmo-template.ddp file,
-because it does not have any refinement results.
-

-
-
The tutorial directory contains an advanced script
-“tui_mno_bond_lengths.py”, which extracts the shortest
-Mn-O bond lengths from the same PDFgui project.  Please, see
-the comments in the script for detailed explanation.
-

-
To learn more about the tui module and about the objects
-and functions that it returns, please see the API
-documentation for diffpy.pdfgui at
-http://docs.danse.us/diffraction/diffpy.pdfgui/.
-

-
Feel free to ask at the
-diffpy-users
-group if you need help with data extracting scripts.
-

-

-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
[ << ][ < ][ Up ][ > ][ >> ]            [Top][Contents][Index][ ? ]

-
-
3.4 Nanoparticle structure

-
-
-
-
Determining the structure of a nanoparticle is notoriously difficult.
-Diffraction experiments on nanoparticle samples yield broad diffraction
-patterns that are hard to analyze using conventional crystallographic
-approaches.  The PDF analysis of nanoparticles is becoming increasingly common.
-The PDF of a nanoparticle features sharp peaks conveying structural
-information. The PDF signal gets damped at higher distances due to the
-diminished number of pairs in the nanoparticle structure that contribute to
-those distances. For certain simpler cases when nanoparticles can be assumed to
-have spherical shape, characteristic parameters such as nanoparticle diameter
-can be obtained.
-

-
PDFgui is capable of modeling the effect of the finite nanoparticle size using
-a spherical shape factor. Relevant PDF parameter is spdiameter which is the
-diameter of the nanoparticle. This parameter is highly correlated with various
-other parameters one would like to refine, such as anisotropic ADPs, scale
-factors, correlated motion parameters and so on. The refinement procedure is
-therefore rather delicate and the solutions are not as robust as we are used to
-in cases of crystalline materials.
-

-
To illustrate the program capabilities we present a case of CdSe nanoparticle
-approximately 3nm in size. It useful to have PDF data for a crystalline
-reference, where available/applicable. In this exercise we start from a
-prepared project file CdSe-nano.ddp. This project contains two fits: the
-first one is a bulk CdSe reference, and the other pertains to the CdSe
-nanoparticle. For consistency the PDFs of both bulk and nano samples were
-obtained using Qmax of 14 inverse Angstroms, although the bulk material PDF
-could have been processed using a higher value.  Synchrotron x-ray radiation
-was used to obtain the data at 300 K, based on an experiment carried out at
-6-ID-D at the Advanced Photon Source at Argonne National Laboratory.  The
-structure used for both data sets is wurtzite, space group P63mc. From
-calibrations on Ni standard Qdamp value of 0.0486 was obtained and is used
-here.
-

-
We first carry out a refinement on the bulk reference. This is carried
-out over a range from 1.7 to 19.8 Angstroms, using 7 parameters: lattice
-parameters a and c (@1 and @2 respectively), selenium z
-fractional coordinate (@11), isotropic ADPs for Cd and Se (@21 and
-@23 respectively), the data scale factor (@100), and finally
-correlated motion related quadratic term coefficient delta2 (@200).
-The converged fit results in parameter values that can be further used for
-reference when modeling the nanoparticle data. We note that while the fit is
-reasonable, the values of the isotropic ADPs are enlarged. The fit can be
-further improved if anisotropic ADPs are introduced, although the z-direction
-related components will remain enlarged due to the stacking disorder present in
-the structure. The referent value of 5.69 for delta2 will be used as a
-starting value for the nanoparticle fit.
-

-
In the nanoparticle refinement we will use the same starting values for all the
-parameters, except for delta2 and the nanoparticle diameter,
-spdiameter.  The former is set to 5.69, and the later to 25 Angstroms. In
-other cases an approximate value of the spherical nanoparticle size is usually
-known, and it is the best to start from a reasonably good guess. Refining the
-nanoparticle data reveals nanoparticle diameter of approximately 30 Angstroms,
-as further illustrated in Figure 3.10. Enlarged values of isotropic ADPs are
-again observed, and the fit is reasonably good. Further improvements can be
-obtained by introducing anisotropic ADPs, where again values related to the
-z-direction will remain abnormally large most probably due to the stacking
-related disorder.  A detailed description of this system and successful
-PDF modeling can be found in this publication:
-Quantitative size-dependent structure and strain determination of CdSe nanoparticles using atomic pair distribution function analysis.
-

-

-images/fig3-10
-
-
Figure 3.10: Fitting the structure of a nanoparticle: 3nm CdSe
-nanoparticle example.
-
-

-
In general, a successful fitting scenario depends on particular details of a
-structural problem one is determined to solve. The problem of determining the
-structure of a nanoparticle remains difficult. PDFgui is not intended to
-necessarily provide the solution, it is rather a helpful tool in the
-process of determining new details and exploring the space of possible solution
-candidates, yielding success in some instances.
-

-

-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
[ << ][ < ][ Up ][ > ][ >> ]            [Top][Contents][Index][ ? ]

-
-
4 Extras

-
-
-
-
-
-
-
4.1 PDF plotting  
-
4.2 Displaying the structure  
-
4.3 Advanced usage and special needs  
-

-
-

-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
[ << ][ < ][ Up ][ > ][ >> ]            [Top][Contents][Index][ ? ]

-
-
4.1 PDF plotting

-
-
-
Plotting capabilities of PDFgui are provided through the plot control panel and
-the quick-plot icon on the tool bar. A quick-plot is created by selecting a
-node in the fit tree and then clicking the quick-plot icon in the tool bar. The
-same quick-plot can be created by middle-clicking on a node in the fit tree.
-

-
The plot control allows for selection of x and y coordinates for
-plotting. The actual quantities that could be assigned to the coordinates is
-determined by selection of either Fit, or Phase, or Data on the fit tree. The
-choices for x and y coordinates varies depending on what is selected on
-the fit tree. Special options like index, temperature and doping are available
-as choices for x in cases of plotting multiple fit results from sequential
-fitting protocols. The plot window provides essential functionality such as
-zoom, pan, cursor coordinate tracking, and shifts.  Features such as saving,
-exporting and printing are also available. The principal intent of the plotting
-functionality is to allow quick access to the fitting results to enhance the
-scientific process. If data is selected on the fit tree, the user can plot
-various aspects of the PDF function, such as data, model and difference PDF
-profiles as a function of inter-atomic distance r.  If the fit or the phase
-are selected, then various parameters, both structural and internal can be
-plotted instead. Since several formal plotting examples were given through the
-tutorial exercise, and having simplicity of usage in mind, no other plotting
-examples are provided, hoping that the usage is sufficiently simple for users
-to master individually with ease. An example plot of Rw vs refinement step is
-shown in Figure 4.1 for Ni example.
-

-
-
-

-images/fig4-01
-
-
Figure 4.1: Plotting window featuring Rw vs refinement step for Ni example.
-The basic functionality for manipulating the plot is provided through icons
-on the tool bar of the plotting window.
-
-

-

-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
[ << ][ < ][ Up ][ > ][ >> ]            [Top][Contents][Index][ ? ]

-
-
4.2 Displaying the structure

-
-
-
-
For those users with a structural visualizer available in their system
-configuration, PDFgui allows for initial or refined structures to be visualized
-by passing required structural information that program.  This is achieved by
-highlighting a desired phase on the fit tree, and then selecting Plot
-Initial Structure or Plot Refined Structure from the “Phases” drop-down
-menu. The quick-plot button (or middle-click) will also invoke the structure
-viewer with the refined structure, or initial structure if the refined
-structure does not yet exist. The control of the visualization is dependent on
-the viewer used. The viewer can set under the “Edit->Preferences” menu, see
-full details in Configuration of structure viewer.
-

-
-
An example Ni structure visualization with AtomEye is shown in Figure 4.2.
-

-

-images/fig4-02
-
-
Figure 4.2: Using AtomEye functionality (if installed on your system) for 3D
-visualization of the initial and refined PDF structures: example of Ni
-structure.
-
-

-

-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
[ << ][ < ][ Up ][ > ][ >> ]            [Top][Contents][Index][ ? ]

-
-
4.3 Advanced usage and special needs

-
-
-
-
The PDFgui is designed to accommodate most common modeling situations. However,
-it does not encapsulate all the capabilities available within the modeling
-engine, such as calculation of differential PDFs, handling atoms with special
-scattering properties, etc. Advanced usage of PDFfit2 engine to resolve any
-such special modeling need that user may have is available through usage of
-Python scripts in the expert command line mode, similar to that featured in the
-PDFFIT program.  Handling these situations requires detailed knowledge of the
-PDFfit2 syntax based on Python, which is beyond the scope of this user guide
-and will be described elsewhere. Refer to the PDFfit2 API
-(https://www.diffpy.org/doc/pdffit2 and the diffpy-users
-group (https://groups.google.com/d/forum/diffpy-users) for help with PDFfit2
-scripting.
-

-

-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
[ << ][ < ][ Up ][ > ][ >> ]            [Top][Contents][Index][ ? ]

-
-
5 PDFgui reference sheets

-
-
-
-
-
-
-
-
-
5.1 PDFgui shortcut keys  
-
5.2 Command line arguments  
-
5.3 List of PDFfit2 variables  
-
5.4 PDF peak width  
-

-
-

-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
[ << ][ < ][ Up ][ > ][ >> ]            [Top][Contents][Index][ ? ]

-
-
5.1 PDFgui shortcut keys

-
-
-
-
-
-
Fit tree
-

-

-
Ctrl+A

-
Select all items in the fit tree.
-

-

-
Ctrl+Shift+A

-
Once an object is selected on the fit tree, using this shortcut key will
-select all the objects on the tree that are of the same type. For example, if
-a single data set is selected on the tree, hitting this hot key will make all
-the data sets belonging to all the fits in the tree to become selected. This is
-particularly useful for simultaneously plotting various fit results across the
-fit tree.
-

-

-
Ctrl+C

-
Copy selected item.
-

-

-
Ctrl+X

-
Copy and delete selected item.
-

-

-
Ctrl+V

-
Paste previously copied item. Note that this will only paste the item to a
-legal position in the tree. For example, a phase node cannot be pasted into an
-empty tree.
-

-

-

-
-
-
Phase configuration grid
-

-

-
Ctrl+A

-
Select all items.
-

-

-
/

-
Extend existing selection by atom types or indices.
-

-

-
Delete

-
Delete row. This will delete any wholly selected row.
-

-

-
Ctrl++

-
Add an atom to the grid.
-

-

-
Ctrl+-

-
Same as Delete.
-

-

-

-
-
-
Phase constraints grid
-

-

-
Ctrl+A

-
Select all items.
-

-

-
/

-
Extend existing selection by atom types or indices.
-

-

-
Delete

-
Delete contents of selected cells.
-

-

-

-
-
-

-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
[ << ][ < ][ Up ][ > ][ >> ]            [Top][Contents][Index][ ? ]

-
-
5.2 Command line arguments

-
-
-
-
-
PDFgui can be started with an existing project file if it is given
-as a command line argument.  If the project file cannot be loaded,
-the program terminates without starting the GUI an returns nonzero
-exit code.  In addition the pdfgui executable accepts the
-following command line options:
-

-

-
‘-h, --help’

-
Show a brief usage information.
-

-

-
‘-V, --version’

-
Show program version.
-

-

-

-
-
-
Debugging
-

-

-
‘--db-noed’

-
Disable exception catching to error report dialog.  Unhandled
-exceptions should then result in program crash.
-

-

-
‘--db-nocf’

-
No confirmation - exit without asking to save modified project.
-

-

-
‘--db-pdb’

-
Start Python debugger for unhandled error exceptions instead
-of showing the error report dialog.
-

-

-

-
-
-

-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
[ << ][ < ][ Up ][ > ][ >> ]            [Top][Contents][Index][ ? ]

-
-
5.3 List of PDFfit2 variables

-
-
-
-
-
The following is the list of PDFfit2 variables, including their default values
-in parentheses, and a brief description and a note, where appropriate.  Note
-that some of the variables used in PDFFIT are renamed in PDFfit2. The reference
-of these changes is provided for the convenience and orientation of those users
-that are used to the old naming scheme.
-

-
-
-
-
-
• New variables  
-
• Renamed variables  
-
• Preserved variables  
-

-
-
-
-
New variables

-
-

-
Phase: spdiameter

-
(float Å, default 0 Å) 

-spdiameter is a particle diameter for PDF shape damping function.
-Shape damping is not applied when spdiameter equals zero.
-

-
-

-
Phase: stepcut

-
(float Å, default 0 Å) 

-The PDF is truncated to zero at r-values greater than stepcut, when
-positive.
-

-
-

-
Phase: anisotropy(n)

-
anisotropy(n)
-(bool, inferred from uij(n) values) 

-Flag for anisotropic thermal displacements of atom n.
-Setting of anisotropy(n) updates the uij(n)
-or uisoequiv(n) values.
-

-
-

-
Phase: uisoequiv(n)

-
(float Å^2, calculated from uij(n) values) 

-Isotropic thermal displacement of atom n or equivalent displacement for
-anisotropic atom.  For anisotropic sites the setting of uisoequiv(n)
-scales values of the uij(n) elements.  uisoequiv(n) can be
-constrained only for isotropic atoms.
-

-
-
-
-
Renamed variables

-
-

-
Dataset: dscale

-
(float unitless, dsca[s] in PDFFIT) 

-Scale factor for the selected dataset.
-

-
-

-
Dataset: qdamp

-
(float Å^-1, default 0 Å^-1, qsig in PDFFIT) 

-PDF Gaussian dampening envelope due to limited Q-resolution.
-Not applied when equal to zero. The Gaussian envelope is of the form
-
images/eq-01.png

-
-

-
Dataset: qbroad

-
(float Å^-1, default 0 Å^-1, qalp in PDFFIT) 

-PDF peak broadening from increased intensity noise at high Q.
-Not applied when equal zero.
-See the definition of the PDF peak width for a detailed explanation.
-

-
-

-
Phase: uij(n)

-
(float Å^2, ij=(11, 22, 33, 12, 13, 23), u[i,n] in PDFFIT) 

-Elements of anisotropic displacement tensor of atom n.
-

-
-

-
Phase: occ(n)

-
(float unitless, o[n] in PDFFIT) 

-Occupancy of site n.
-

-
-

-
Phase: pscale

-
(float unitless, csca[p] in PDFFIT) 

-Scale factor of the current phase.
-

-
-

-
Phase: delta1

-
(float Å, default 0 Å, gamm in PDFFIT) 

-Coefficient for (1/r) contribution to the peak sharpening.
-See the definition of the PDF peak width for a detailed explanation.
-

-
-

-
Phase: delta2

-
(float Å^2, default 0 Å^2, delt in PDFFIT) 

-Coefficient for 1/r^2 contribution to the peak sharpening.
-See the definition of the PDF peak width for a detailed explanation.
-

-
-

-
Phase: sratio

-
(float unitless, default 1, srat in PDFFIT) 

-Sigma ratio for bonded atoms.  Reduction factor for PDF peak width accounting
-for correlated motion of bonded atoms.
-

-
-
-
-
Preserved variables

-
-

-
Dataset: qmax

-
(float Å^-1, default 0 Å) 

-qmax cutoff is an experimental parameter having fixed
-value determined during the PDF data processing in the Fourier
-transform step. Finite data range used in the Fourier transform
-is a source of termination ripples. Termination ripples are
-not applied in PDF calculation when qmax is set to zero. The
-effect is simulated using fast Fourier transformation (FFT).
-The original array of G values is first padded by the same number of zeros
-and then by more zeros to reach the next power of 2.  The padded
-G array is transformed by FFT and any coefficients F that correspond
-to Q values greater than qmax are reset to zero.  The adjusted
-coefficient array F is then transformed by inverse FFT back to G’
-and cut out at the original length of G.  The imaginary components
-in G’ are ignored as they are only due to round-off errors.
-

-
-

-
Phase: lat(i)

-
(float Å or degrees, i=1,2,...,6) 

-Lattice parameters a, b, c, alpha, beta, gamma of the current phase.
-Can be also used as lat(’a’) etc.
-

-
-

-
Phase: x(n), y(n), z(n)

-
(float unitless) 

-Fractional coordinates for atom n.
-

-
-

-
Phase: rcut

-
(float Å, default 0 Å) 

-Radius cutoff for applying sratio sharpening factor.
-

-
-

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[ << ][ < ][ Up ][ > ][ >> ]            [Top][Contents][Index][ ? ]

-
-
5.4 PDF peak width

-
-
The PDF peak width contains contributions from thermal and zero point
-displacements as well as static disorder. For large distances r the motion
-of the two contributing atoms is uncorrelated. For small distances, however,
-the motion can be strongly correlated leading to a sharpening of the first
-peak(s) in the observed PDF. PDFfit2 provides three different correction terms
-for the PDF peak width. The final width is given by
-
images/eq-02.png

-
Here the primed sigma is the peak width without correlation, which is
-computed from the anisotropic displacement parameters.  The first two terms
-correct for the effects of correlated motion. Within the scope of the users
-guide, we just mention that the term delta2/r^2 describes the low
-temperature behavior, and term delta1/r describes the high temperature
-case. Since the two parameters are highly correlated, one will in practice
-choose which one to refine. The last term in the equation models the PDF peak
-broadening as a result of the Q resolution of the diffractometer. In many cases
-this term will only be significant for refinements over wider r-ranges.
-Note that the Q resolution also results in an exponential dampening of the PDF
-peaks which is modeled using the parameter qdamp.
-

-

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[ << ][ < ][ Up ][ > ][ >> ]            [Top][Contents][Index][ ? ]

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Index

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Index Entry  Section
 
A
acknowledgments Acknowledgments
advanced usage 4.3 Advanced usage and special needs
AtomEye viewer 1.4.2 Configuration of structure viewer
availability 1.3 Availability
 
C
calculating PDF 3.2 Calculating PDF from a structure
command line options 5.2 Command line arguments
Community 1.6 Community
copyright Acknowledgments
create new structure 3.1 Building structure model using crystal symmetry
 
D
data extraction 3.3.5 Advanced post-processing of sequential refinement
development 1.4.3 Installation from sources
displaying the structure 4.2 Displaying the structure
doping series 3.3.4 Sequential fitting of doping series
 
E
examples 3 Examples and tutorials
extras 4 Extras
 
F
fit configuration 2.2 Creating a simple fit using a preexisting structure file
 
G
Git repository 1.4.3 Installation from sources
 
H
hot keys 5.1 PDFgui shortcut keys
 
I
installation 1.4 Installation
introduction 1 Introduction
isotope Footnotes
 
M
mail-list 1.6 Community
multistage fitting 3.3.1 Multistage fitting
 
N
nanoparticle diameter 3.4 Nanoparticle structure
nanoparticle structure 3.4 Nanoparticle structure
 
P
PDF plotting 4.1 PDF plotting
PDFfit2 1.1 PDFfit2
PDFfit2 variables 5.3 List of PDFfit2 variables
PDFgui 1.2 PDFgui
pdfgui arguments 5.2 Command line arguments
PDFgui layout 2.1 PDFgui layout
PDFgui reference sheets 5 PDFgui reference sheets
PDFgui shortcut keys 5.1 PDFgui shortcut keys
project post-processing 3.3.5 Advanced post-processing of sequential refinement
 
Q
quick start 2 Quick start
 
R
r-series 3.3.2 Sequential fitting of incremental r-series
reference sheets 5 PDFgui reference sheets
refinement configuration 2.2 Creating a simple fit using a preexisting structure file
 
S
sequential fitting 3.3 Sequential fitting
sequential fitting 3.3.2 Sequential fitting of incremental r-series
sequential fitting 3.3.3 Sequential fitting of temperature series
sequential fitting 3.3.4 Sequential fitting of doping series
shortcuts 5.1 PDFgui shortcut keys
special needs 4.3 Advanced usage and special needs
startup options 5.2 Command line arguments
structure visualization 4.2 Displaying the structure
symmetry expansion 3.1 Building structure model using crystal symmetry
 
T
temperature series 3.3.3 Sequential fitting of temperature series
tui scripts 3.3.5 Advanced post-processing of sequential refinement
tutorials 3 Examples and tutorials
 
U
user groups 1.6 Community
 
V
variables 5.3 List of PDFfit2 variables
versions 1.5 What is new
visualization setup 1.4.2 Configuration of structure viewer
 
W
whatisnew 1.5 What is new
 

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Footnotes

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(1)

-
-
-
To enter a specific isotope, use the “NucleonNumber-Symbol” syntax,
-for example “12-C”.  Deuterium and tritium can be entered also as
-“D” and “T” in addition to the normal syntax “2-H” and “3-H”.
-

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Table of Contents

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[Top][Contents][Index][ ? ]

-
About This Document

-
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-  This document was generated on April 25, 2023 using texi2html 5.0.
-

-

-  The buttons in the navigation panels have the following meaning:
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 Button  Name  Go to  From 1.2.3 go to
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-
-

-  where the  Example  assumes that the current position is at  Subsubsection One-Two-Three  of a document of the following structure:
-

-
-
    
-  
  •  1. Section One
+
+
+ +

+ Save the example above to a file, say “lmo_refined_c.py” and + run it as +

+
+ 
+python lmo_refined_c.py
+
+
+

+ Note that the script cannot load the unmodified + lmo-template.ddp file, because it does not have any refinement + results. +

+ +

+ The tutorial directory contains an advanced script + “tui_mno_bond_lengths.py”, which extracts the shortest Mn-O + bond lengths from the same PDFgui project. Please, see the comments in the + script for detailed explanation. +

+

+ To learn more about the tui module and about the objects and functions + that it returns, please see the API documentation for diffpy.pdfgui at + http://docs.danse.us/diffraction/diffpy.pdfgui/. +

+

+ Feel free to ask at the + diffpy-users + group if you need help with data extracting scripts. +

+
+ + + + + + + + + + + + + + + + + +
+ [ + << ] + + [ + < ] + + [ Up ] + + [ > ] + + [ >> ] +      + [Top] + + [Contents] + + [Index] + + [ ? ] +
+ +

3.4 Nanoparticle structure

+ + + +

+ Determining the structure of a nanoparticle is notoriously difficult. + Diffraction experiments on nanoparticle samples yield broad diffraction + patterns that are hard to analyze using conventional crystallographic + approaches. The PDF analysis of nanoparticles is becoming increasingly + common. The PDF of a nanoparticle features sharp peaks conveying + structural information. The PDF signal gets damped at higher distances due + to the diminished number of pairs in the nanoparticle structure that + contribute to those distances. For certain simpler cases when + nanoparticles can be assumed to have spherical shape, characteristic + parameters such as nanoparticle diameter can be obtained. +

+

+ PDFgui is capable of modeling the effect of the finite nanoparticle size + using a spherical shape factor. Relevant PDF parameter is + spdiameter which is the diameter of the nanoparticle. This + parameter is highly correlated with various other parameters one would + like to refine, such as anisotropic ADPs, scale factors, correlated motion + parameters and so on. The refinement procedure is therefore rather + delicate and the solutions are not as robust as we are used to in cases of + crystalline materials. +

+

+ To illustrate the program capabilities we present a case of CdSe + nanoparticle approximately 3nm in size. It useful to have PDF data for a + crystalline reference, where available/applicable. In this exercise we + start from a prepared project file CdSe-nano.ddp. This project + contains two fits: the first one is a bulk CdSe reference, and the other + pertains to the CdSe nanoparticle. For consistency the PDFs of both bulk + and nano samples were obtained using Qmax of 14 inverse Angstroms, + although the bulk material PDF could have been processed using a higher + value. Synchrotron x-ray radiation was used to obtain the data at 300 K, + based on an experiment carried out at 6-ID-D at the Advanced Photon Source + at Argonne National Laboratory. The structure used for both data sets is + wurtzite, space group P63mc. From calibrations on Ni standard + Qdamp value of 0.0486 was obtained and is used here. +

+

+ We first carry out a refinement on the bulk reference. This is carried out + over a range from 1.7 to 19.8 Angstroms, using 7 parameters: lattice + parameters a and c (@1 and @2 respectively), + selenium z fractional coordinate (@11), isotropic ADPs for + Cd and Se (@21 and @23 respectively), the data scale factor + (@100), and finally correlated motion related quadratic term + coefficient delta2 (@200). The converged fit results in + parameter values that can be further used for reference when modeling the + nanoparticle data. We note that while the fit is reasonable, the values of + the isotropic ADPs are enlarged. The fit can be further improved if + anisotropic ADPs are introduced, although the z-direction related + components will remain enlarged due to the stacking disorder present in + the structure. The referent value of 5.69 for delta2 will be used + as a starting value for the nanoparticle fit. +

+

+ In the nanoparticle refinement we will use the same starting values for + all the parameters, except for delta2 and the nanoparticle + diameter, spdiameter. The former is set to 5.69, and the later to + 25 Angstroms. In other cases an approximate value of the spherical + nanoparticle size is usually known, and it is the best to start from a + reasonably good guess. Refining the nanoparticle data reveals nanoparticle + diameter of approximately 30 Angstroms, as further illustrated in + Figure 3.10. Enlarged values of isotropic ADPs + are again observed, and the fit is reasonably good. Further improvements + can be obtained by introducing anisotropic ADPs, where again values + related to the z-direction will remain abnormally large most probably due + to the stacking related disorder. A detailed description of this system + and successful PDF modeling can be found in this publication: + Quantitative size-dependent structure and strain determination of CdSe + nanoparticles using atomic pair distribution function analysis. +

+
+ + images/fig3-10 +
+

+ Figure 3.10: Fitting the structure of a nanoparticle: 3nm CdSe + nanoparticle example. + +

+

+ In general, a successful fitting scenario depends on particular details of + a structural problem one is determined to solve. The problem of + determining the structure of a nanoparticle remains difficult. PDFgui is + not intended to necessarily provide the solution, it is rather a + helpful tool in the process of determining new details and exploring the + space of possible solution candidates, yielding success in some instances. +

+
+ + + + + + + + + + + + + + + + + +
+ [ + << ] + + [ + < ] + + [ Up ] + + [ + > ] + + [ >> ] +      + [Top] + + [Contents] + + [Index] + + [ ? ] +
+ +

4 Extras

+ + + + + + + + + + + + + + + + + + +
+ 4.1 PDF plotting +   
+ 4.2 Displaying the structure +   
+ 4.3 Advanced usage and special needs +   
+ +
+ + + + + + + + + + + + + + + + + +
+ [ + << ] + + [ < ] + + [ Up ] + + [ + > ] + + [ >> ] +      + [Top] + + [Contents] + + [Index] + + [ ? ] +
+ +

4.1 PDF plotting

+ + +

+ Plotting capabilities of PDFgui are provided through the plot control + panel and the quick-plot icon on the tool bar. A quick-plot is created by + selecting a node in the fit tree and then clicking the quick-plot icon in + the tool bar. The same quick-plot can be created by middle-clicking on a + node in the fit tree. +

+

+ The plot control allows for selection of x and y coordinates + for plotting. The actual quantities that could be assigned to the + coordinates is determined by selection of either Fit, or Phase, or Data on + the fit tree. The choices for x and y coordinates varies + depending on what is selected on the fit tree. Special options like index, + temperature and doping are available as choices for x in cases of + plotting multiple fit results from sequential fitting protocols. The plot + window provides essential functionality such as zoom, pan, cursor + coordinate tracking, and shifts. Features such as saving, exporting and + printing are also available. The principal intent of the plotting + functionality is to allow quick access to the fitting results to enhance + the scientific process. If data is selected on the fit tree, the user can + plot various aspects of the PDF function, such as data, model and + difference PDF profiles as a function of inter-atomic distance r. + If the fit or the phase are selected, then various parameters, both + structural and internal can be plotted instead. Since several formal + plotting examples were given through the tutorial exercise, and having + simplicity of usage in mind, no other plotting examples are provided, + hoping that the usage is sufficiently simple for users to master + individually with ease. An example plot of Rw vs refinement step is shown + in Figure 4.1 for Ni example. +

+ +
+ + images/fig4-01 +
+

+ Figure 4.1: Plotting window featuring Rw vs refinement step for Ni + example. The basic functionality for manipulating the plot is provided + through icons on the tool bar of the plotting window. + +

+
+ + + + + + + + + + + + + + + + + +
+ [ + << ] + + [ + < ] + + [ Up ] + + [ + > ] + + [ >> ] +      + [Top] + + [Contents] + + [Index] + + [ ? ] +
+ +

4.2 Displaying the structure

+ + + +

+ For those users with a structural visualizer available in their system + configuration, PDFgui allows for initial or refined structures to be + visualized by passing required structural information that program. This + is achieved by highlighting a desired phase on the fit tree, and then + selecting Plot Initial Structure or + Plot Refined Structure from the “Phases” drop-down + menu. The quick-plot button (or middle-click) will also invoke the + structure viewer with the refined structure, or initial structure if the + refined structure does not yet exist. The control of the visualization is + dependent on the viewer used. The viewer can set under the + “Edit->Preferences” menu, see full details in + Configuration of structure viewer. +

+ +

+ An example Ni structure visualization with AtomEye is shown in + Figure 4.2. +

+
+ + images/fig4-02 +
+

+ Figure 4.2: Using AtomEye functionality (if installed on your system) + for 3D visualization of the initial and refined PDF structures: example + of Ni structure. + +

+
+ + + + + + + + + + + + + + + + + +
+ [ + << ] + + [ + < ] + + [ Up ] + + [ + > ] + + [ >> ] +      + [Top] + + [Contents] + + [Index] + + [ ? ] +
+ +

4.3 Advanced usage and special needs

+ + + +

+ The PDFgui is designed to accommodate most common modeling situations. + However, it does not encapsulate all the capabilities available within the + modeling engine, such as calculation of differential PDFs, handling atoms + with special scattering properties, etc. Advanced usage of PDFfit2 engine + to resolve any such special modeling need that user may have is available + through usage of Python scripts in the expert command line mode, similar + to that featured in the PDFFIT program. Handling these situations requires + detailed knowledge of the PDFfit2 syntax based on Python, which is beyond + the scope of this user guide and will be described elsewhere. Refer to the + PDFfit2 API (https://www.diffpy.org/doc/pdffit2 + and the diffpy-users group (https://groups.google.com/d/forum/diffpy-users) for help with PDFfit2 scripting. +

+
+ + + + + + + + + + + + + + + + + +
+ [ + << ] + + [ + < ] + + [ Up ] + + [ + > ] + + [ >> ] +      + [Top] + + [Contents] + + [Index] + + [ ? ] +
+ +

5 PDFgui reference sheets

+ + + + + + + + + + + + + + + + + + + + + + + + +
+ 5.1 PDFgui shortcut keys +   
+ 5.2 Command line arguments +   
+ 5.3 List of PDFfit2 variables +   
+ 5.4 PDF peak width +   
+ +
+ + + + + + + + + + + + + + + + + +
+ [ + << ] + + [ + < ] + + [ Up ] + + [ + > ] + + [ >> ] +      + [Top] + + [Contents] + + [Index] + + [ ? ] +
+ +

5.1 PDFgui shortcut keys

+ + + + +

Fit tree

+
+
Ctrl+A
+

Select all items in the fit tree.

+
Ctrl+Shift+A
+
+

+ Once an object is selected on the fit tree, using this shortcut key + will select all the objects on the tree that are of the same type. For + example, if a single data set is selected on the tree, hitting this + hot key will make all the data sets belonging to all the fits in the + tree to become selected. This is particularly useful for + simultaneously plotting various fit results across the fit tree. +

+
+
Ctrl+C
+

Copy selected item.

+
Ctrl+X
+

Copy and delete selected item.

+
Ctrl+V
+
+

+ Paste previously copied item. Note that this will only paste the item + to a legal position in the tree. For example, a phase node cannot be + pasted into an empty tree. +

+
+
+ +

Phase configuration grid

+
+
Ctrl+A
+

Select all items.

+
/
+

Extend existing selection by atom types or indices.

+
Delete
+

Delete row. This will delete any wholly selected row.

+
Ctrl++
+

Add an atom to the grid.

+
Ctrl+-
+

Same as Delete.

+
+ +

Phase constraints grid

+
+
Ctrl+A
+

Select all items.

+
/
+

Extend existing selection by atom types or indices.

+
Delete
+

Delete contents of selected cells.

+
+ +
+ + + + + + + + + + + + + + + + + +
+ [ + << ] + + [ + < ] + + [ Up ] + + [ + > ] + + [ >> ] +      + [Top] + + [Contents] + + [Index] + + [ ? ] +
+ +

5.2 Command line arguments

+ + + + +

+ PDFgui can be started with an existing project file if it is given as a + command line argument. If the project file cannot be loaded, the program + terminates without starting the GUI an returns nonzero exit code. In + addition the pdfgui executable accepts the following command + line options: +

+
+
‘-h, --help’
+

Show a brief usage information.

+
‘-V, --version’
+

Show program version.

+
+ +

Debugging

+
+
‘--db-noed’
+
+

+ Disable exception catching to error report dialog. Unhandled + exceptions should then result in program crash. +

+
+
‘--db-nocf’
+
+

No confirmation - exit without asking to save modified project.

+
+
‘--db-pdb’
+
+

+ Start Python debugger for unhandled error exceptions instead of + showing the error report dialog. +

+
+
+ +
+ + + + + + + + + + + + + + + + + +
+ [ + << ] + + [ + < ] + + [ Up ] + + [ + > ] + + [ >> ] +      + [Top] + + [Contents] + + [Index] + + [ ? ] +
+ +

5.3 List of PDFfit2 variables

+ + + +

+ The following is the list of PDFfit2 variables, including their default + values in parentheses, and a brief description and a note, where + appropriate. Note that some of the variables used in PDFFIT are renamed in + PDFfit2. The reference of these changes is provided for the convenience + and orientation of those users that are used to the old naming scheme. +

+ + + + + + + + + + + + + + + + +
+ • New variables +   
+ • Renamed variables +   
+ • Preserved variables +   
+ + + +

New variables

+ +
+
Phase: spdiameter
+
+

+ (float Å, default 0 Å)
+ spdiameter is a particle diameter for PDF shape damping + function. Shape damping is not applied when + spdiameter equals zero. +

+
+
+ +
+
Phase: stepcut
+
+

+ (float Å, default 0 Å)
+ The PDF is truncated to zero at r-values greater than + stepcut, when positive. +

+
+
+ +
+
+ Phase: anisotropy(n) +
+
+

+ anisotropy(n) (bool, inferred from uij(n) values) +
+ Flag for anisotropic thermal displacements of atom n. Setting of + anisotropy(n) updates the uij(n) or + uisoequiv(n) values. +

+
+
+ +
+
+ Phase: uisoequiv(n) +
+
+

+ (float Å^2, calculated from uij(n) values) +
+ Isotropic thermal displacement of atom n or equivalent displacement + for anisotropic atom. For anisotropic sites the setting of + uisoequiv(n) scales values of the + uij(n) elements. uisoequiv(n) can be constrained + only for isotropic atoms. +

+
+
+ + + +

Renamed variables

+ +
+
Dataset: dscale
+
+

+ (float unitless, dsca[s] in PDFFIT)
+ Scale factor for the selected dataset. +

+
+
+ +
+
Dataset: qdamp
+
+

+ (float Å^-1, default 0 Å^-1, + qsig in PDFFIT)
+ PDF Gaussian dampening envelope due to limited Q-resolution. Not + applied when equal to zero. The Gaussian envelope is of the form +

+

+ images/eq-01.png +

+
+
+ +
+
Dataset: qbroad
+
+

+ (float Å^-1, default 0 Å^-1, + qalp in PDFFIT)
+ PDF peak broadening from increased intensity noise at high Q. Not + applied when equal zero. See the definition of the + PDF peak width for a detailed + explanation. +

+
+
+ +
+
Phase: uij(n)
+
+

+ (float Å^2, ij=(11, 22, 33, 12, 13, 23), + u[i,n] in PDFFIT)
+ Elements of anisotropic displacement tensor of atom n. +

+
+
+ +
+
Phase: occ(n)
+
+

+ (float unitless, o[n] in PDFFIT)
+ Occupancy of site n. +

+
+
+ +
+
Phase: pscale
+
+

+ (float unitless, csca[p] in PDFFIT)
+ Scale factor of the current phase. +

+
+
+ +
+
Phase: delta1
+
+

+ (float Å, default 0 Å, gamm in PDFFIT)
+ Coefficient for (1/r) contribution to the peak sharpening. See the + definition of the PDF peak width for a + detailed explanation. +

+
+
+ +
+
Phase: delta2
+
+

+ (float Å^2, default 0 Å^2, + delt in PDFFIT)
+ Coefficient for 1/r^2 contribution to the peak sharpening. + See the definition of the + PDF peak width for a detailed + explanation. +

+
+
+ +
+
Phase: sratio
+
+

+ (float unitless, default 1, srat in PDFFIT)
+ Sigma ratio for bonded atoms. Reduction factor for PDF peak width + accounting for correlated motion of bonded atoms. +

+
+
+ + + +

Preserved variables

+ +
+
Dataset: qmax
+
+

+ (float Å^-1, default 0 Å)
+ qmax cutoff is an experimental parameter having fixed value + determined during the PDF data processing in the Fourier transform + step. Finite data range used in the Fourier transform is a source of + termination ripples. Termination ripples are not applied in PDF + calculation when qmax is set to zero. The effect is + simulated using fast Fourier transformation (FFT). The original array + of G values is first padded by the same number of zeros and + then by more zeros to reach the next power of 2. The padded + G array is transformed by FFT and any coefficients + F that correspond to Q values greater than + qmax are reset to zero. The adjusted coefficient array + F is then transformed by inverse FFT back to + G’ and cut out at the original length of G. The + imaginary components in G’ are ignored as they are only + due to round-off errors. +

+
+
+ +
+
Phase: lat(i)
+
+

+ (float Å or degrees, i=1,2,...,6)
+ Lattice parameters a, b, c, alpha, beta, gamma of the current phase. + Can be also used as lat(’a’) etc. +

+
+
+ +
+
+ Phase: x(n), y(n), z(n) +
+
+

+ (float unitless)
+ Fractional coordinates for atom n. +

+
+
+ +
+
Phase: rcut
+
+

+ (float Å, default 0 Å)
+ Radius cutoff for applying sratio sharpening factor. +

+
+
+ +
+ + + + + + + + + + + + + + + + + +
+ [ + << ] + + [ + < ] + + [ Up ] + + [ > ] + + [ >> ] +      + [Top] + + [Contents] + + [Index] + + [ ? ] +
+ +

5.4 PDF peak width

+ +

+ The PDF peak width contains contributions from thermal and zero point + displacements as well as static disorder. For large distances r the + motion of the two contributing atoms is uncorrelated. For small distances, + however, the motion can be strongly correlated leading to a sharpening of + the first peak(s) in the observed PDF. PDFfit2 provides three different + correction terms for the PDF peak width. The final width is given by +

+

+ images/eq-02.png +

+

+ Here the primed sigma is the peak width without correlation, which is + computed from the anisotropic displacement parameters. The first two terms + correct for the effects of correlated motion. Within the scope of the + users guide, we just mention that the term + delta2/r^2 describes the low temperature behavior, and + term delta1/r describes the high temperature case. Since the + two parameters are highly correlated, one will in practice choose which + one to refine. The last term in the equation models the PDF peak + broadening as a result of the Q resolution of the diffractometer. In many + cases this term will only be significant for refinements over wider + r-ranges. Note that the Q resolution also results in an exponential + dampening of the PDF peaks which is modeled using the parameter + qdamp. +

+
+ + + + + + + + + + + + + + + + + +
+ [ + << ] + + [ + < ] + + [ Up ] + [ > ][ >> ]     + [Top] + + [Contents] + + [Index] + + [ ? ] +
+ +

Index

+ + + + + + +
Jump to:   + A +   + C +   + D +   + E +   + F +   + G +   + H +   + I +   + M +   + N +   + P +   + Q +   + R +   + S +   + T +   + U +   + V +   + W +   +
+ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + +
Index Entry Section
A
+ acknowledgments +  Acknowledgments
advanced usage  + 4.3 Advanced usage and special needs +
AtomEye viewer  + 1.4.2 Configuration of structure viewer +
availability 1.3 Availability
C
+ calculating PDF +   + 3.2 Calculating PDF from a structure +
+ command line options +   + 5.2 Command line arguments +
Community 1.6 Community
copyright Acknowledgments
+ create new structure +   + 3.1 Building structure model using crystal symmetry +
D
+ data extraction +   + 3.3.5 Advanced post-processing of sequential refinement +
development  + 1.4.3 Installation from sources +
+ displaying the structure +   + 4.2 Displaying the structure +
doping series  + 3.3.4 Sequential fitting of doping series +
E
examples  + 3 Examples and tutorials +
extras 4 Extras
F
+ fit configuration +   + 2.2 Creating a simple fit using a preexisting structure file +
G
Git repository  + 1.4.3 Installation from sources +
H
hot keys  + 5.1 PDFgui shortcut keys +
I
installation 1.4 Installation
introduction 1 Introduction
isotope Footnotes
M
mail-list 1.6 Community
+ multistage fitting +   + 3.3.1 Multistage fitting +
N
+ nanoparticle diameter +   + 3.4 Nanoparticle structure +
+ nanoparticle structure +   + 3.4 Nanoparticle structure +
P
PDF plotting 4.1 PDF plotting
PDFfit2 1.1 PDFfit2
+ PDFfit2 variables +   + 5.3 List of PDFfit2 variables +
PDFgui 1.2 PDFgui
+ pdfgui arguments +   + 5.2 Command line arguments +
PDFgui layout 2.1 PDFgui layout
+ PDFgui reference sheets +   + 5 PDFgui reference sheets +
+ PDFgui shortcut keys +   + 5.1 PDFgui shortcut keys +
+ project post-processing +   + 3.3.5 Advanced post-processing of sequential refinement +
Q
quick start 2 Quick start
R
r-series  + 3.3.2 Sequential fitting of incremental r-series +
+ reference sheets +   + 5 PDFgui reference sheets +
+ refinement configuration +   + 2.2 Creating a simple fit using a preexisting structure file +
S
+ sequential fitting +   + 3.3 Sequential fitting +
+ sequential fitting +   + 3.3.2 Sequential fitting of incremental r-series +
+ sequential fitting +   + 3.3.3 Sequential fitting of temperature series +
+ sequential fitting +   + 3.3.4 Sequential fitting of doping series +
shortcuts  + 5.1 PDFgui shortcut keys +
special needs  + 4.3 Advanced usage and special needs +
+ startup options +   + 5.2 Command line arguments +
+ structure visualization +   + 4.2 Displaying the structure +
+ symmetry expansion +   + 3.1 Building structure model using crystal symmetry +
T
+ temperature series +   + 3.3.3 Sequential fitting of temperature series +
tui scripts  + 3.3.5 Advanced post-processing of sequential refinement +
tutorials  + 3 Examples and tutorials +
U
user groups 1.6 Community
V
variables  + 5.3 List of PDFfit2 variables +
versions 1.5 What is new
+ visualization setup +   + 1.4.2 Configuration of structure viewer +
W
whatisnew 1.5 What is new
+ + + + + +
Jump to:   + A +   + C +   + D +   + E +   + F +   + G +   + H +   + I +   + M +   + N +   + P +   + Q +   + R +   + S +   + T +   + U +   + V +   + W +   +
+ +
+ + + + + + + + +
+ [Top] + + [Contents] + + [Index] + + [ ? ] +
+

Footnotes

+ +

(1)

+ + +

+ To enter a specific isotope, use the “NucleonNumber-Symbol” + syntax, for example “12-C”. Deuterium and tritium can be + entered also as “D” and “T” in addition to the + normal syntax “2-H” and “3-H”. +

+
+ + + + + + + + +
+ [Top] + + [Contents] + + [Index] + + [ ? ] +
+

Table of Contents

+ +
+ +
+
+ + + + + + + + +
+ [Top] + + [Contents] + + [Index] + + [ ? ] +
+

About This Document

+ +

+ This document was generated on April 25, 2023 using + texi2html 5.0. +

+

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+ where the Example assumes that the current position is + at Subsubsection One-Two-Three of a document of the + following structure: +

+
    -
  • 1.1 Subsection One-One -
      -
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      • -
    -
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  • 1.2 Subsection One-Two +
  • + 1. Section One
      -
    • 1.2.1 Subsubsection One-Two-One
      • -
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      • -
    • 1.2.3 Subsubsection One-Two-Three     - <== Current Position
      • -
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      • +
    • + 1.1 Subsection One-One +
        +
      • ...
        • +
      +
      • +
    • + 1.2 Subsection One-Two +
        +
      • 1.2.1 Subsubsection One-Two-One
        • +
      • 1.2.2 Subsubsection One-Two-Two
        • +
      • + 1.2.3 Subsubsection One-Two-Three     + <== Current Position +
        • +
      • 1.2.4 Subsubsection One-Two-Four
        • +
      +
      • +
    • + 1.3 Subsection One-Three +
        +
      • ...
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- - - -
-

- - This document was generated on April 25, 2023 using texi2html 5.0. - -
- -

- + +
+

+ + This document was generated on April 25, 2023 using + texi2html 5.0. + +
+

+ diff --git a/doc/source/manual_resources/tui_mno_bond_lengths.py b/doc/source/manual_resources/tui_mno_bond_lengths.py index 1f43d196..febd0b51 100755 --- a/doc/source/manual_resources/tui_mno_bond_lengths.py +++ b/doc/source/manual_resources/tui_mno_bond_lengths.py @@ -2,9 +2,10 @@ """Extract the shortest Mn-O bond lengths from all fits in PDFgui project. -This script loops through all refined phases in PDFgui project and calculates -their shortest Mn-O bond lengths using diffpy.pdffit2 library. The results -are plotted versus temperature and saved to "mno-bond-lengths.dat" file. +This script loops through all refined phases in PDFgui project and +calculates their shortest Mn-O bond lengths using diffpy.pdffit2 +library. The results are plotted versus temperature and saved to "mno- +bond-lengths.dat" file. """ import pylab @@ -32,7 +33,7 @@ def shortestBond_MnO(stru): - """extract the shortest MnO bond length in a structure. + """Extract the shortest MnO bond length in a structure. stru -- initial or refined phase from a PDFgui project diff --git a/news/updatepcmt.rst b/news/updatepcmt.rst new file mode 100644 index 00000000..df9be8ec --- /dev/null +++ b/news/updatepcmt.rst @@ -0,0 +1,23 @@ +**Added:** + +* no news: using new pre-commit + +**Changed:** + +* + +**Deprecated:** + +* + +**Removed:** + +* + +**Fixed:** + +* + +**Security:** + +* diff --git a/src/diffpy/__init__.py b/src/diffpy/__init__.py index db812766..5adbcb4b 100644 --- a/src/diffpy/__init__.py +++ b/src/diffpy/__init__.py @@ -12,7 +12,6 @@ # See LICENSE.rst for license information. # ############################################################################## - """Blank namespace package for module diffpy.""" diff --git a/src/diffpy/pdfgui/__init__.py b/src/diffpy/pdfgui/__init__.py index e4d1d6c0..e94fe701 100644 --- a/src/diffpy/pdfgui/__init__.py +++ b/src/diffpy/pdfgui/__init__.py @@ -12,7 +12,6 @@ # See LICENSE.rst for license information. # ############################################################################## - """GUI for PDF simulation and structure refinement.""" # package version diff --git a/src/diffpy/pdfgui/applications/pdfgui.py b/src/diffpy/pdfgui/applications/pdfgui.py index 0c1f0b48..99b5e734 100755 --- a/src/diffpy/pdfgui/applications/pdfgui.py +++ b/src/diffpy/pdfgui/applications/pdfgui.py @@ -12,7 +12,6 @@ # See LICENSE.txt for license information. # ############################################################################## - """ PDFgui Graphical User Interface for Pair Distribution Function fitting Usage: pdfgui [project.dpp] @@ -55,9 +54,9 @@ def version(): def processArguments(argv1): - """Process command line arguments and store results in pdfguiglobals. - This method updates cmdopts, cmdargs and dbopts attributes in the - pdfguiglobals module. + """Process command line arguments and store results in pdfguiglobals. This + method updates cmdopts, cmdargs and dbopts attributes in the pdfguiglobals + module. argv1 -- list of command line arguments excluding the executable diff --git a/src/diffpy/pdfgui/control/calculation.py b/src/diffpy/pdfgui/control/calculation.py index 27f98dc2..28be348e 100644 --- a/src/diffpy/pdfgui/control/calculation.py +++ b/src/diffpy/pdfgui/control/calculation.py @@ -12,9 +12,7 @@ # See LICENSE.txt for license information. # ############################################################################## - -"""class Calculation for performing PDF simulation from model structure. -""" +"""Class Calculation for performing PDF simulation from model structure.""" import copy import math @@ -51,7 +49,7 @@ class Calculation(PDFComponent): """ def __init__(self, name): - """initialize Calculation + """Initialize Calculation. name -- calculation name """ @@ -71,15 +69,15 @@ def __init__(self, name): return def _getStrId(self): - """make a string identifier + """Make a string identifier. return value: string id """ return "c_" + self.name def setRGrid(self, rmin=None, rstep=None, rmax=None): - """Change specified r-grid parameters (rmin, rstep, rmax). - Adjust rmax for integer number of steps. + """Change specified r-grid parameters (rmin, rstep, rmax). Adjust rmax + for integer number of steps. rmin -- new low rcalc boundary rstep -- new r-grid step @@ -120,7 +118,7 @@ def setRGrid(self, rmin=None, rstep=None, rmax=None): return def start(self): - """entry function for calculation""" + """Entry function for calculation.""" from diffpy.pdfgui.control.fitting import getEngineExceptions, handleEngineException try: @@ -137,7 +135,7 @@ def start(self): return def calculate(self): - """do the real calculation""" + """Do the real calculation.""" # clean up old results self.rcalc = [] self.Gcalc = [] @@ -188,7 +186,7 @@ def calculate(self): self.Gcalc = server.getpdf_fit() def write(self, filename): - """write this calculated PDF to a file + """Write this calculated PDF to a file. filename -- name of file to write to @@ -247,7 +245,7 @@ def writeStr(self): return datastring def load(self, z, subpath): - """load data from a zipped project file + """Load data from a zipped project file. z -- zipped project file subpath -- path to its own storage within project file @@ -270,7 +268,7 @@ def load(self, z, subpath): return def save(self, z, subpath): - """save data from a zipped project file + """Save data from a zipped project file. z -- zipped project file subpath -- path to its own storage within project file @@ -292,7 +290,7 @@ def save(self, z, subpath): return def copy(self, other=None): - """copy self to other. if other is None, create new instance + """Copy self to other. if other is None, create new instance. other -- reference to other object @@ -324,7 +322,7 @@ def copy(self, other=None): return other def getYNames(self): - """get names of data item which can be plotted as y + """Get names of data item which can be plotted as y. returns a name str list """ @@ -333,7 +331,7 @@ def getYNames(self): ] def getXNames(self): - """get names of data item which can be plotted as x + """Get names of data item which can be plotted as x. returns a name str list """ @@ -342,7 +340,7 @@ def getXNames(self): ] def getData(self, dataname, step=None): - """get Calculation data member + """Get Calculation data member. name -- data item name step -- ignored, just for compatibility with Organizer.getData() @@ -355,12 +353,12 @@ def getData(self, dataname, step=None): return self.__dict__[dataname] def getMetaDataNames(self): - """return all applicable meta data names""" + """Return all applicable meta data names.""" # FIXME: Currently we haven't thought about this return [] def getMetaData(self, name): - """get meta data value + """Get meta data value. name -- meta data name returns meta data value diff --git a/src/diffpy/pdfgui/control/constraint.py b/src/diffpy/pdfgui/control/constraint.py index fac6082f..2dd2ce12 100644 --- a/src/diffpy/pdfgui/control/constraint.py +++ b/src/diffpy/pdfgui/control/constraint.py @@ -12,10 +12,8 @@ # See LICENSE.txt for license information. # ############################################################################## - -"""class Constraint for storage of a single constraint equation -constraints will be stored in { variable : constraint } dictionary -""" +"""Class Constraint for storage of a single constraint equation constraints +will be stored in { variable : constraint } dictionary.""" import math import re @@ -24,7 +22,7 @@ class Constraint: - """Constraint --> storage and check of a single constraint equation + """Constraint --> storage and check of a single constraint equation. Data members: formula -- right-side of constraint equation (string). When @@ -39,7 +37,7 @@ class Constraint: """ def __init__(self, formula, value=None): - """initialize the Constraint. + """Initialize the Constraint. formula -- (string) right-side of constraint equation value -- (optional) current value of the variable @@ -58,7 +56,7 @@ def __init__(self, formula, value=None): return def evalFormula(self, parvalues): - """evaluate constraint formula + """Evaluate constraint formula. parvalues -- dictionary of int parameter indices and float values. @@ -69,8 +67,8 @@ def evalFormula(self, parvalues): return result def lambdaFormula(self): - """Build lambda function from constraint formula. - Lambda function expects dictionary argument. + """Build lambda function from constraint formula. Lambda function + expects dictionary argument. returns lambda function """ @@ -79,7 +77,7 @@ def lambdaFormula(self): return f def guess(self, value): - """guess the initial values of parameters contained in parguess + """Guess the initial values of parameters contained in parguess. value -- current value of the constrained variable @@ -112,7 +110,7 @@ def guess(self, value): return dict(self.parguess) def __setattr__(self, name, value): - """check math and update parguess when formula is assigned""" + """Check math and update parguess when formula is assigned.""" if name != "formula": self.__dict__[name] = value return diff --git a/src/diffpy/pdfgui/control/controlerrors.py b/src/diffpy/pdfgui/control/controlerrors.py index 3142ac17..84e2ba4c 100644 --- a/src/diffpy/pdfgui/control/controlerrors.py +++ b/src/diffpy/pdfgui/control/controlerrors.py @@ -15,10 +15,10 @@ class ControlError(Exception): - """Basic PDFGuiControl exception class""" + """Basic PDFGuiControl exception class.""" def __init__(self, info): - """initialize + """initialize. info -- description string """ @@ -30,61 +30,63 @@ def __str__(self): class ControlConfigError(ControlError): - """PDFGuiControl exception class -- object config is invalid""" + """PDFGuiControl exception class -- object config is invalid.""" pass class ControlFileError(ControlError): - """PDFGuiControl exception class -- object config is invalid""" + """PDFGuiControl exception class -- object config is invalid.""" pass class ControlKeyError(ControlError): - """PDFGuiControl exception class -- requested object can't be found""" + """PDFGuiControl exception class -- requested object can't be found.""" pass class ControlValueError(ControlError): - """PDFGuiControl exception class -- Invalid value""" + """PDFGuiControl exception class -- Invalid value.""" pass class ControlTypeError(ControlError): - """PDFGuiControl exception class -- Type mismatch""" + """PDFGuiControl exception class -- Type mismatch.""" pass class ControlStatusError(ControlError): - """PDFGuiControl exception class -- Fitting status doesn't match""" + """PDFGuiControl exception class -- Fitting status doesn't match.""" pass class ControlRuntimeError(ControlError): - """PDFGuiControl exception class -- various irrecoverable runtime error""" + """PDFGuiControl exception class -- various irrecoverable runtime error.""" pass class ControlIndexError(ControlError): - """PDFGuiControl exception class -- index out of bound""" + """PDFGuiControl exception class -- index out of bound.""" pass class ControlSyntaxError(ControlError): - """PDFGuiControl exception class -- invalid syntax of constraint formula""" + """PDFGuiControl exception class -- invalid syntax of constraint + formula.""" pass class TempControlSelectError(ControlError): - """Temporary define this error to identify the select-control error in python3""" + """Temporary define this error to identify the select-control error in + python3.""" pass diff --git a/src/diffpy/pdfgui/control/fitdataset.py b/src/diffpy/pdfgui/control/fitdataset.py index c6c8e931..607b14c4 100644 --- a/src/diffpy/pdfgui/control/fitdataset.py +++ b/src/diffpy/pdfgui/control/fitdataset.py @@ -12,9 +12,8 @@ # See LICENSE.txt for license information. # ############################################################################## - -"""class FitDataSet for experimental PDF data and related fitting parameters -""" +"""Class FitDataSet for experimental PDF data and related fitting +parameters.""" import copy @@ -92,6 +91,7 @@ def __setattr__(self, name, value): def __getattr__(self, name): """Obtain refinable variables from self.initial. + This is called only when normal attribute lookup fails. """ if name in PDFDataSet.refinableVars: @@ -102,14 +102,14 @@ def __getattr__(self, name): return value def _getStrId(self): - """make a string identifier + """Make a string identifier. return value: string id """ return "d_" + self.name def getYNames(self): - """get names of data item which can be plotted as y + """Get names of data item which can be plotted as y. returns list of strings """ @@ -117,7 +117,7 @@ def getYNames(self): return ynames def getXNames(self): - """get names of data item which can be plotted as x + """Get names of data item which can be plotted as x. returns list of strings """ @@ -126,7 +126,7 @@ def getXNames(self): ] def getData(self, name, step=-1): - """get self's data member + """Get self's data member. name -- data item name step -- step info, it can be: @@ -203,8 +203,8 @@ def read(self, filename): return self.readObs(filename) def _updateRcalcRange(self): - """Helper method for updating fitrmin, fitrmax and fitrstep - just after reading observed values. + """Helper method for updating fitrmin, fitrmax and fitrstep just after + reading observed values. No return value. """ @@ -231,7 +231,7 @@ def readStr(self, datastring): return self.readObsStr(datastring) def readObsStr(self, datastring): - """Read experimental PDF data from a string + """Read experimental PDF data from a string. datastring -- string of raw data @@ -344,6 +344,7 @@ def writeObsStr(self): def _resampledPDFDataSet(self): """Return instance of PDFDataSet with resampled observed data. + Helper method for writeResampledObs and writeResampledObsStr. """ resampled = PDFDataSet(self.name) @@ -375,9 +376,9 @@ def writeResampledObsStr(self): return s def findParameters(self): - """Obtain dictionary of parameters used by self.constraints. - The keys of returned dictionary are integer parameter indices, and - their values Parameter instances, with guessed initial values. + """Obtain dictionary of parameters used by self.constraints. The keys + of returned dictionary are integer parameter indices, and their values + Parameter instances, with guessed initial values. returns dictionary of indices and Parameter instances """ @@ -396,7 +397,7 @@ def findParameters(self): return foundpars def applyParameters(self, parameters): - """Evaluate constraint formulas and adjust self.initial + """Evaluate constraint formulas and adjust self.initial. parameters -- dictionary of parameter indices with Parameter instances. Dictionary may also have float-type values. @@ -417,8 +418,8 @@ def applyParameters(self, parameters): def changeParameterIndex(self, oldidx, newidx): """Change a parameter index to a new value. - This will replace all instances of one parameter name with another in - this fit. + This will replace all instances of one parameter name with + another in this fit. """ import re @@ -430,7 +431,7 @@ def changeParameterIndex(self, oldidx, newidx): return def copy(self, other=None): - """Copy self to other. if other is None, create new instance + """Copy self to other. if other is None, create new instance. other -- ref to other object @@ -525,11 +526,12 @@ def save(self, z, subpath): # interface for data sampling def getFitSamplingType(self): - """Description of r-sampling used in the fit. This method - compares self.fitrstep with r-sampling in the observed data - and with Nyquist r step. + """Description of r-sampling used in the fit. This method compares + self.fitrstep with r-sampling in the observed data and with Nyquist r + step. - Return a string, possible values are "data", "Nyquist" or "custom". + Return a string, possible values are "data", "Nyquist" or + "custom". """ eps = 1e-8 if abs(self.fitrstep - self.getObsSampling()) < eps: @@ -575,6 +577,7 @@ def getObsSampling(self): def getNyquistSampling(self): """Return r-step corresponding to Nyquist sampling at the qmax value. + When qmax is zero, return r-step in the observed data. """ if self.qmax > 0.0: diff --git a/src/diffpy/pdfgui/control/fitstructure.py b/src/diffpy/pdfgui/control/fitstructure.py index 6d12c840..e31372cc 100644 --- a/src/diffpy/pdfgui/control/fitstructure.py +++ b/src/diffpy/pdfgui/control/fitstructure.py @@ -12,9 +12,8 @@ # See LICENSE.txt for license information. # ############################################################################## - -"""class FitStructure for storage of one phase and related fitting parameters -""" +"""Class FitStructure for storage of one phase and related fitting +parameters.""" import copy import re @@ -79,8 +78,8 @@ def __init__(self, name, *args, **kwargs): return def _update_custom_spacegroup(self, parser): - """Helper method for read() and readStr(), which takes care - of setting custom_spacegroup after successful reading. + """Helper method for read() and readStr(), which takes care of setting + custom_spacegroup after successful reading. parser -- instance of StructureParser used in reading. @@ -100,9 +99,9 @@ def _update_custom_spacegroup(self, parser): return def read(self, filename, format="auto"): - """Load structure from a file, raise ControlFileError for invalid - or unknown structure format. Overloads PDFStructure.read() - to handle custom_spacegroup attribute. + """Load structure from a file, raise ControlFileError for invalid or + unknown structure format. Overloads PDFStructure.read() to handle + custom_spacegroup attribute. filename -- file to be loaded format -- structure format such as 'pdffit', 'pdb', 'xyz'. When @@ -120,11 +119,10 @@ def read(self, filename, format="auto"): return p def readStr(self, s, format="auto"): - """Same as PDFStructure.readStr, but handle the - custom_spacegroup data. + """Same as PDFStructure.readStr, but handle the custom_spacegroup data. - Return instance of StructureParser used to load the data. - See Structure.readStr() for more info. + Return instance of StructureParser used to load the data. See + Structure.readStr() for more info. """ p = PDFStructure.readStr(self, s, format) # update data only after successful reading @@ -136,6 +134,7 @@ def readStr(self, s, format="auto"): def __getattr__(self, name): """Map self.initial to self. + This is called only when normal attribute lookup fails. """ if name == "initial": @@ -146,7 +145,7 @@ def __getattr__(self, name): return value def _getStrId(self): - """make a string identifier + """Make a string identifier. return value: string id """ @@ -170,9 +169,9 @@ def obtainRefined(self, server, iphase): return def findParameters(self): - """Obtain dictionary of parameters used by self.constraints. - The keys of returned dictionary are integer parameter indices, and - the values are Parameter instances, with guessed initial values. + """Obtain dictionary of parameters used by self.constraints. The keys + of returned dictionary are integer parameter indices, and the values + are Parameter instances, with guessed initial values. returns dictionary of indices and Parameter instances """ @@ -211,8 +210,8 @@ def applyParameters(self, parameters): def changeParameterIndex(self, oldidx, newidx): """Change a parameter index to a new value. - This will replace all instances of one parameter name with another in - this fit. + This will replace all instances of one parameter name with + another in this fit. """ for var in self.constraints: formula = self.constraints[var].formula @@ -245,9 +244,9 @@ def _popAtomConstraints(self): return rv def _restoreAtomConstraints(self, acd): - """Restore self.constraints from atom constraints dictionary. This - is useful for getting correct atom indices into refvar strings. - See also _popAtomConstraints() + """Restore self.constraints from atom constraints dictionary. This is + useful for getting correct atom indices into refvar strings. See also + _popAtomConstraints() acd -- dictionary obtained from _popAtomConstraints() """ @@ -296,8 +295,8 @@ def expandSuperCell(self, mno): """Perform supercell expansion for this structure and adjust constraints for positions and lattice parameters. New lattice parameters are multiplied and fractional coordinates divided by - corresponding multiplier. New atoms are grouped with their source - in the original cell. + corresponding multiplier. New atoms are grouped with their source in + the original cell. mno -- tuple or list of three positive integer cell multipliers along the a, b, c axis @@ -370,9 +369,11 @@ def isSpaceGroupPossible(self, spacegroup): return isSpaceGroupLatPar(spacegroup, *self.initial.lattice.abcABG()) def getSpaceGroupList(self): - """Return a list of SpaceGroup instances sorted by International - Tables number. When custom_spacegroup is defined, the list starts - with custom_spacegroup. + """Return a list of SpaceGroup instances sorted by International Tables + number. + + When custom_spacegroup is defined, the list starts with + custom_spacegroup. """ if not FitStructure.sorted_standard_space_groups: import diffpy.structure.spacegroups as SG @@ -396,9 +397,8 @@ def getSpaceGroup(self, sgname): """Find space group in getSpaceGroupList() by short_name or number. sgname can be non-standard in case of CIF file defined space group. - Return instance of SpaceGroup. - Raise ValueError if sgname cannot be found or when it is not present - in getSpaceGroupList(). + Return instance of SpaceGroup. Raise ValueError if sgname cannot + be found or when it is not present in getSpaceGroupList(). """ import diffpy.structure.spacegroups as SG @@ -414,11 +414,11 @@ def getSpaceGroup(self, sgname): return sgfound def expandAsymmetricUnit(self, spacegroup, indices, sgoffset=[0, 0, 0]): - """Perform symmetry expansion for atoms at given indices. - Temperature factors may be corrected to reflect the symmetry. - All constraints for expanded atoms are erased with the exception - of the occupancy("occ". Constraints of unaffected atoms are adjusted - for new positions self.initial. + """Perform symmetry expansion for atoms at given indices. Temperature + factors may be corrected to reflect the symmetry. All constraints for + expanded atoms are erased with the exception of the occupancy("occ". + Constraints of unaffected atoms are adjusted for new positions + self.initial. spacegroup -- instance of SpaceGroup from diffpy.structure indices -- list of integer indices of atoms to be expanded @@ -463,10 +463,9 @@ def expandAsymmetricUnit(self, spacegroup, indices, sgoffset=[0, 0, 0]): def applySymmetryConstraints(self, spacegroup, indices, posflag, Uijflag, sgoffset=[0, 0, 0]): """Generate symmetry constraints for positions and thermal factors. - Both positions and thermal factors may get corrected to reflect - space group symmetry. Old positional and thermal constraints get - erased. New parameter indices start at fist decade after the last - used parameter. + Both positions and thermal factors may get corrected to reflect space + group symmetry. Old positional and thermal constraints get erased. New + parameter indices start at fist decade after the last used parameter. spacegroup -- instance of SpaceGroup from diffpy.structure indices -- list of integer indices of atoms to be expanded @@ -540,9 +539,9 @@ def applySymmetryConstraints(self, spacegroup, indices, posflag, Uijflag, sgoffs return def setSelectedPairs(self, s): - """Set the value of selected_pairs to s, raise ControlValueError when - s has invalid syntax. The selected_pairs is a comma separated list of - words formatted as + """Set the value of selected_pairs to s, raise ControlValueError when s + has invalid syntax. The selected_pairs is a comma separated list of + words formatted as. [!]{element|indexOrRange|all}-[!]{element|indexOrRange|all} @@ -718,7 +717,7 @@ def _parseAtomSelectionString(self, s): return rv def copy(self, other=None): - """copy self to other. if other is None, create new instance + """Copy self to other. if other is None, create new instance. other -- reference to other object @@ -808,14 +807,14 @@ def save(self, z, subpath): return def getYNames(self): - """get names of data item which can be plotted as y + """Get names of data item which can be plotted as y. returns a name str list """ return list(self.constraints.keys()) def getXNames(self): - """get names of data item which can be plotted as x + """Get names of data item which can be plotted as x. returns a name str list """ @@ -823,7 +822,7 @@ def getXNames(self): return [] def getData(self, name, step=-1): - """get self's data member + """Get self's data member. name -- data item name step -- step info, it can be: @@ -850,9 +849,9 @@ def getData(self, name, step=-1): def _makeParNames(sympars, parzeroindex): """Return a tuple of (symbols, parvalues), where symbols is a list of unique PDFFit parameter strings in "@%i" format and parvalues is a - dictionary of parameter indices and their values. - The symbols have indices 10n + (1, 2, 3) when referring to x, y, z, or - 10n + (4, 5, 6, 7, 8, 9) when referring to Uij. + dictionary of parameter indices and their values. The symbols have indices + 10n + (1, 2, 3) when referring to x, y, z, or 10n + (4, 5, 6, 7, 8, 9) when + referring to Uij. sympars -- pospars or Upars attribute of a SymmetryConstraints object Must be a sequence of symbols and values. diff --git a/src/diffpy/pdfgui/control/fitting.py b/src/diffpy/pdfgui/control/fitting.py index e89e0fcb..c33a6b8b 100644 --- a/src/diffpy/pdfgui/control/fitting.py +++ b/src/diffpy/pdfgui/control/fitting.py @@ -92,10 +92,10 @@ class Fitting(Organizer): PAUSED = 1 << 11 class Worker(threading.Thread): - """Worker is the daemon thread of fitting""" + """Worker is the daemon thread of fitting.""" def __init__(self, fitting): - """Worker ( self, fitting) --> initialize + """Worker ( self, fitting) --> initialize. fitting -- fitting object """ @@ -103,7 +103,7 @@ def __init__(self, fitting): self.fitting = fitting def run(self): - """overload function from Thread""" + """Overload function from Thread.""" try: self.fitting.run() except ControlError as error: @@ -118,7 +118,7 @@ def run(self): return def __init__(self, name): - """initialize + """initialize. name -- name of this fitting """ @@ -151,7 +151,7 @@ def __init__(self, name): self.itemIndex = 0 def __changeStatus(self, fitStatus=None, jobStatus=None): - """change current status of fitting + """Change current status of fitting. fitStatus -- new fitting status jobStatus -- new thread status @@ -165,19 +165,19 @@ def __changeStatus(self, fitStatus=None, jobStatus=None): gui.postEvent(gui.OUTPUT, None) def _release(self): - """release resources""" + """Release resources.""" if self.server: # server has been allocated, we need free the memory self.server.reset() def _getStrId(self): - """make a string identifier + """Make a string identifier. return value: string id """ return "f_" + self.name def copy(self, other=None): - """copy self to other. if other is None, create an instance + """Copy self to other. if other is None, create an instance. other -- ref to other object return value: reference to copied object @@ -195,7 +195,7 @@ def copy(self, other=None): return other def load(self, z, subpath): - """load data from a zipped project file + """Load data from a zipped project file. z -- zipped project file subpath -- path to its own storage within project file @@ -220,7 +220,7 @@ def load(self, z, subpath): return Organizer.load(self, z, subpath) def save(self, z, subpath): - """save data from a zipped project file + """Save data from a zipped project file. z -- zipped project file subpath -- path to its own storage within project file @@ -288,8 +288,8 @@ def applyParameters(self): def changeParameterIndex(self, oldidx, newidx): """Change a parameter index to a new value. - This will replace all instances of one parameter name with another in - the containing fit. + This will replace all instances of one parameter name with + another in the containing fit. """ # Change the index in the current structure for struc in self.strucs: @@ -314,7 +314,7 @@ def changeParameterIndex(self, oldidx, newidx): return def queue(self, enter=True): - """queue or dequeue self + """Queue or dequeue self. enter -- True to queue, False to dequeue """ @@ -326,7 +326,7 @@ def queue(self, enter=True): self.__changeStatus(jobStatus=Fitting.VOID) def getServer(self): - """get a PDFfit2 instance either locally or remotely""" + """Get a PDFfit2 instance either locally or remotely.""" if self.fitStatus != Fitting.INITIALIZED: return # create a new instance of calculation server @@ -336,7 +336,7 @@ def getServer(self): self.__changeStatus(fitStatus=Fitting.CONNECTED) def configure(self): - """configure fitting""" + """Configure fitting.""" if self.fitStatus != Fitting.CONNECTED: return @@ -386,7 +386,7 @@ def configure(self): return def resetStatus(self): - """reset status back to initialized""" + """Reset status back to initialized.""" self.snapshots = [] self.step = 0 if self.fitStatus == Fitting.INITIALIZED: @@ -396,7 +396,7 @@ def resetStatus(self): self.__changeStatus(fitStatus=Fitting.INITIALIZED) def run(self): - """function to be run in daemon thread.""" + """Function to be run in daemon thread.""" # Begin self.__changeStatus(jobStatus=Fitting.RUNNING) try: @@ -446,9 +446,9 @@ def _configureBondCalculation(self, struc): return def outputBondAngle(self, struc, i, j, k): - """Output bond angle defined by atoms i, j, k. - The angle is calculated using the shortest lengths ji and jk with - respect to periodic boundary conditions. + """Output bond angle defined by atoms i, j, k. The angle is calculated + using the shortest lengths ji and jk with respect to periodic boundary + conditions. struc -- instance of PDFStructure i, j, k -- atom indices starting at 1 @@ -470,8 +470,8 @@ def outputBondAngle(self, struc, i, j, k): return def outputBondLengthAtoms(self, struc, i, j): - """Output shortest bond between atoms i, j. - Periodic boundary conditions are applied to find the shortest bond. + """Output shortest bond between atoms i, j. Periodic boundary + conditions are applied to find the shortest bond. struc -- instance of PDFStructure i, j -- atom indices starting at 1 @@ -518,7 +518,7 @@ def outputBondLengthTypes(self, struc, a1, a2, lb, ub): return def pause(self, bPause=None): - """pause ( self, bPause = None ) --> pause a fitting process + """Pause ( self, bPause = None ) --> pause a fitting process. bPause -- True to pause, False to restart. If None, it will figure out by itself. @@ -533,7 +533,7 @@ def pause(self, bPause=None): self.pauseEvent.set() def start(self): - """start fitting""" + """Start fitting.""" # check if paused if self.jobStatus == Fitting.PAUSED: self.pause(False) @@ -549,7 +549,7 @@ def start(self): self.thread.start() def stop(self): - """stop the fitting""" + """Stop the fitting.""" self.stopped = True # wake up daemon thread if it is paused @@ -557,20 +557,20 @@ def stop(self): self.pause(False) def isThreadRunning(self): - """check if fitting thread is running + """Check if fitting thread is running. return: True if running, False otherwise """ return self.thread is not None and self.thread.is_alive() def join(self): - """wait for current fitting to finish""" + """Wait for current fitting to finish.""" if self.thread: self.thread.join() self.thread = None def close(self, force=False): - """close up the fitting in order to exit + """Close up the fitting in order to exit. force -- if force to exit """ @@ -586,8 +586,8 @@ def close(self, force=False): self.thread.join() def buildNameDict(self): - """build up a data name dictionary, which will map data name to a - unique index + """Build up a data name dictionary, which will map data name to a + unique index. The private dataNameDict has such structure: { 'd_data1':{'Gobs':12, 'Gcalc':11, ....}, @@ -636,8 +636,8 @@ def buildNameDict(self): self.dataNameDict = dataNameDict def appendStep(self, source): - """after a refinement step is done, append all data from self to the - historical storage, i.e., self.snapshots + """After a refinement step is done, append all data from self to the + historical storage, i.e., self.snapshots. source -- where to get the fitted data, in deed it's a PdfFit2 instance """ @@ -727,7 +727,7 @@ def refine_step(self): return finished def getYNames(self): - """get names of data item which can be plotted as y + """Get names of data item which can be plotted as y. returns a name str list """ @@ -736,14 +736,14 @@ def getYNames(self): return names def getXNames(self): - """get names of data item which can be plotted as x + """Get names of data item which can be plotted as x. returns a name str list """ return [] def getData(self, name, step=-1): - """get self's data member + """Get self's data member. name -- data item name step -- step info, it can be: @@ -763,7 +763,7 @@ def getData(self, name, step=-1): return self._getData(self, name, step) def getMetaDataNames(self): - """return all applicable meta data names""" + """Return all applicable meta data names.""" names = [] for dataset in self.datasets: # build up the name list @@ -776,7 +776,7 @@ def getMetaDataNames(self): return names def getMetaData(self, name): - """get meta data value + """Get meta data value. name -- meta data name returns meta data value @@ -787,7 +787,7 @@ def getMetaData(self, name): return None def _getData(self, id, name, step=-1): - """get any data member from snapshots + """Get any data member from snapshots. id -- reference to a Fitting/Calculation/Phase/DataSet object name -- data item name diff --git a/src/diffpy/pdfgui/control/organizer.py b/src/diffpy/pdfgui/control/organizer.py index 51898fb7..cb0787b4 100644 --- a/src/diffpy/pdfgui/control/organizer.py +++ b/src/diffpy/pdfgui/control/organizer.py @@ -30,8 +30,8 @@ def spd_constrained(ds): class Organizer(PDFComponent): - """Base class for Fitting. It holds separate lists of datasets, - strucs and calculations + """Base class for Fitting. It holds separate lists of datasets, strucs and + calculations. datasets: dataset list strucs: structure list @@ -39,7 +39,7 @@ class Organizer(PDFComponent): """ def __init__(self, name): - """initialize + """initialize. name -- component name """ @@ -72,7 +72,7 @@ def __findList(self, id): raise ControlTypeError(emsg) def add(self, id, position=None): - """add structure/dataset/calculation + """Add structure/dataset/calculation. id -- reference to structure/dataset/calculation position -- position to insert, by default the last one @@ -86,7 +86,7 @@ def add(self, id, position=None): id.owner = self def remove(self, id): - """remove structure/dataset/calculation + """Remove structure/dataset/calculation. id -- reference to structure/dataset/calculation """ @@ -95,7 +95,7 @@ def remove(self, id): return id def rename(self, id, newname): - """rename structure/dataset/calculation + """Rename structure/dataset/calculation. id -- reference to structure/dataset/calculation newname -- new name to be given @@ -104,7 +104,7 @@ def rename(self, id, newname): objList.rename(id.name, newname) def index(self, id): - """find the position of item in the list + """Find the position of item in the list. id -- id of object return : object position @@ -117,7 +117,7 @@ def hasStructures(self): return len(self.strucs) > 0 def getStructure(self, pos): - """get structure by position + """Get structure by position. pos -- the position of structure in the list """ @@ -130,7 +130,7 @@ def hasDataSets(self): return len(self.datasets) > 0 def getDataSet(self, pos): - """get dataset by position + """Get dataset by position. pos -- the position of dataset in the list """ @@ -143,7 +143,7 @@ def hasCalculations(self): return len(self.calcs) > 0 def getCalculation(self, pos): - """get calculation by position + """Get calculation by position. pos -- the position of calculation in the list """ @@ -152,7 +152,7 @@ def getCalculation(self, pos): return self.calcs[pos] def load(self, z, subpath): - """load data from a zipped project file + """Load data from a zipped project file. z -- zipped project file subpath -- path to its own storage within project file @@ -187,7 +187,7 @@ def load(self, z, subpath): return self.organization() def save(self, z, subpath): - """save data from a zipped project file + """Save data from a zipped project file. z -- zipped project file subpath -- path to its own storage within project file @@ -204,7 +204,7 @@ def save(self, z, subpath): return def copy(self, other=None): - """copy self to other. if other is None, create an instance + """Copy self to other. if other is None, create an instance. other -- ref to other object returns reference to copied object @@ -221,7 +221,7 @@ def copy(self, other=None): return other def organization(self): - """get internal organization + """Get internal organization. returns a tree of internal hierarchy """ @@ -243,8 +243,8 @@ def __forward_spdiameter(self): """Copy spdiameter value loaded from fit or calculation to phase. This method takes care of loading old PDFgui projects where - spdiameter belonged to FitDataSet or Calculation classes. - It should be called only from the Organizer.load method. + spdiameter belonged to FitDataSet or Calculation classes. It + should be called only from the Organizer.load method. """ # Jump out if any of structures has spdiameter set for stru in self.strucs: diff --git a/src/diffpy/pdfgui/control/parameter.py b/src/diffpy/pdfgui/control/parameter.py index a162b96c..a4410ee4 100644 --- a/src/diffpy/pdfgui/control/parameter.py +++ b/src/diffpy/pdfgui/control/parameter.py @@ -12,10 +12,8 @@ # See LICENSE.txt for license information. # ############################################################################## - -"""class Parameter for handling one refined parameter -To be stored in Fitting.parameters { idx : parameter } dictionary -""" +"""Class Parameter for handling one refined parameter To be stored in +Fitting.parameters { idx : parameter } dictionary.""" from diffpy.pdfgui.control.controlerrors import ( ControlError, @@ -27,8 +25,8 @@ class Parameter: """Parameter is class for value and properties of refined parameter. - Because the initial value of Parameter may come from another Fitting, - it is accessed by setInitial(), initialStr() and initialValue() methods. + Because the initial value of Parameter may come from another Fitting, it is + accessed by setInitial(), initialStr() and initialValue() methods. Data members: idx -- integer identifier of this parameter in PdfFit @@ -44,7 +42,7 @@ class Parameter: # fits should reference PDFGuiControl.fits def __init__(self, idx, initial=0.0): - """Initialize new parameter + """Initialize new parameter. idx -- idx of this parameter in PdfFit initial -- optional initial value of the parameter. @@ -60,7 +58,7 @@ def __init__(self, idx, initial=0.0): return def setInitial(self, initial): - """set initial value to float or refined value from another Fitting. + """Set initial value to float or refined value from another Fitting. initial -- initial value, it can be something convertible to float, Fitting reference or string in "=fitname" or @@ -153,8 +151,8 @@ def __getLinkedValue(self): def __findLinkedFitting(self): """Private search for linked Fitting by name and by representation. - Should be called only when initial value is linked to another - Fitting. Updates self.__initial and self.__fitrepr. + Should be called only when initial value is linked to another Fitting. + Updates self.__initial and self.__fitrepr. returns reference to Fitting when found or None """ diff --git a/src/diffpy/pdfgui/control/pdfcomponent.py b/src/diffpy/pdfgui/control/pdfcomponent.py index d3ac7903..2dc0a393 100644 --- a/src/diffpy/pdfgui/control/pdfcomponent.py +++ b/src/diffpy/pdfgui/control/pdfcomponent.py @@ -18,14 +18,14 @@ class PDFComponent(object): """Common base class.""" def __init__(self, name): - """initialize + """initialize. name -- object name """ self.name = name def close(self, force=False): - """close myself + """Close myself. force -- if forcibly (no wait) """ diff --git a/src/diffpy/pdfgui/control/pdfdataset.py b/src/diffpy/pdfgui/control/pdfdataset.py index d7d76725..1027e067 100644 --- a/src/diffpy/pdfgui/control/pdfdataset.py +++ b/src/diffpy/pdfgui/control/pdfdataset.py @@ -12,9 +12,7 @@ # See LICENSE.txt for license information. # ############################################################################## - -"""class PDFDataSet for experimental PDF data. -""" +"""Class PDFDataSet for experimental PDF data.""" import copy import os.path @@ -82,7 +80,7 @@ def __init__(self, name): return def clear(self): - """reset all data members to initial empty values""" + """Reset all data members to initial empty values.""" self.robs = [] self.Gobs = [] self.drobs = [] @@ -101,8 +99,8 @@ def clear(self): return def setvar(self, var, value): - """Assign data member using PdfFit-style variable. - Used by applyParameters(). + """Assign data member using PdfFit-style variable. Used by + applyParameters(). var -- string representation of dataset PdfFit variable. Possible values: qdamp, qbroad, dscale @@ -118,8 +116,8 @@ def setvar(self, var, value): return def getvar(self, var): - """Obtain value corresponding to PdfFit dataset variable. - Used by findParameters(). + """Obtain value corresponding to PdfFit dataset variable. Used by + findParameters(). var -- string representation of dataset PdfFit variable. Possible values: qdamp, qbroad, dscale @@ -135,7 +133,7 @@ def getvar(self, var): return value def read(self, filename): - """load data from PDFGetX2 or PDFGetN gr file + """Load data from PDFGetX2 or PDFGetN gr file. filename -- file to read from @@ -155,7 +153,7 @@ def read(self, filename): return self def readStr(self, datastring): - """read experimental PDF data from a string + """Read experimental PDF data from a string. datastring -- string of raw data @@ -336,7 +334,7 @@ def writeStr(self): return datastring def copy(self, other=None): - """copy self to other. if other is None, create new instance + """Copy self to other. if other is None, create new instance. other -- ref to other object returns reference to copied object diff --git a/src/diffpy/pdfgui/control/pdfguicontrol.py b/src/diffpy/pdfgui/control/pdfguicontrol.py index 87f3b39d..d1eb4d6b 100644 --- a/src/diffpy/pdfgui/control/pdfguicontrol.py +++ b/src/diffpy/pdfgui/control/pdfguicontrol.py @@ -34,13 +34,14 @@ class PDFGuiControl: - """PDFGuiControl holds all the data GUI needs to access or change - It has a container of Calculation and Fitting instances. + """PDFGuiControl holds all the data GUI needs to access or change It has a + container of Calculation and Fitting instances. + Each Calculation and Fitting has a unique name. """ def __init__(self, gui=None): - """initialize + """initialize. gui: main panel of GUI """ @@ -57,7 +58,7 @@ def __init__(self, gui=None): # self.startQueue() def reset(self): - """clean up for a new project""" + """Clean up for a new project.""" self.fits = PDFList() self.plots = PDFList() self.journal = "" @@ -88,12 +89,12 @@ def run(self): time.sleep(1) def startQueue(self): - """start queue manager""" + """Start queue manager.""" self.queueManager.daemon = True self.queueManager.start() def checkQueue(self): - """find next fitting in the queue and start it""" + """Find next fitting in the queue and start it.""" if self.currentFitting: # wait for currentFitting self.currentFitting.join() @@ -112,7 +113,7 @@ def checkQueue(self): self.currentFitting.start() def enqueue(self, fits, enter=True): - """enqueue or dequeue fittings + """Enqueue or dequeue fittings. fits -- list of fittings to be queued/dequeued enter -- True to queue, False to dequeue @@ -144,7 +145,7 @@ def enqueue(self, fits, enter=True): self.lock.release() def close(self, force=True): - """close a project + """Close a project. force -- if exit forciably """ @@ -157,13 +158,13 @@ def close(self, force=True): self.reset() def exit(self): - """exit when program finished""" + """Exit when program finished.""" self.close() if self.queueManager.is_alive(): self.queueManager.running = False def newFitting(self, name, position=None): - """insert a new instance of Fitting + """Insert a new instance of Fitting. name -- unique name for this Fitting position -- where Fitting is inserted, default is last place @@ -175,7 +176,7 @@ def newFitting(self, name, position=None): return fitting def newCalculation(self, targetID, name, position=None): - """insert a new instance of Calculation to a Fitting + """Insert a new instance of Calculation to a Fitting. targetID -- reference to Fitting name -- unique name for this Calculation @@ -189,7 +190,7 @@ def newCalculation(self, targetID, name, position=None): return calculation def newStructure(self, targetID, name, position=None): - """add blank structure to a Fitting + """Add blank structure to a Fitting. targetID -- reference to Fitting name -- name of the new Structure @@ -205,7 +206,7 @@ def newStructure(self, targetID, name, position=None): return struct def loadStructure(self, targetID, filename, name=None, position=None): - """add blank structure to a Fitting + """Add blank structure to a Fitting. targetID -- reference to Fitting name -- name of the new Structure, default is file basename @@ -223,7 +224,7 @@ def loadStructure(self, targetID, filename, name=None, position=None): return struct def loadDataset(self, targetID, filename, name=None, position=None): - """load Dataset from a file to a Fitting + """Load Dataset from a file to a Fitting. targetID -- reference to Fitting name -- name of the new Dataset, default is file basename @@ -243,7 +244,7 @@ def loadDataset(self, targetID, filename, name=None, position=None): return dataset def add(self, ID, position=None): - """add fitting/calculation to internal list + """Add fitting/calculation to internal list. Id -- reference to the object to be inserted position -- where the object is to be inserted, default is last @@ -259,7 +260,7 @@ def add(self, ID, position=None): return ID def __findOwner(self, ID): - """find where the ID belongs + """Find where the ID belongs. ID -- object which can be Fitting,Calculation,FitDataSet or FitStructure return: a PDFList holding that object @@ -273,8 +274,7 @@ def __findOwner(self, ID): raise ControlTypeError("Object %s doesn't exit in the list" % ID.name) def rename(self, ID, new_name): - """rename Fitting, Calculation, Dataset or Structure - identified by ID + """Rename Fitting, Calculation, Dataset or Structure identified by ID. ID: reference to the object to be renamed new_name: new name to be given to the object @@ -283,8 +283,7 @@ def rename(self, ID, new_name): container.rename(ID, new_name) def remove(self, ID): - """remove Fitting, Calculation, Dataset or Structure - identified by ID + """Remove Fitting, Calculation, Dataset or Structure identified by ID. ID: reference to the object to be removed return: removed object @@ -294,7 +293,7 @@ def remove(self, ID): return ID def index(self, ID): - """return position index of an object in its owner list + """Return position index of an object in its owner list. ID -- ID of object return: index @@ -303,7 +302,7 @@ def index(self, ID): return container.index(ID) def copy(self, src): - """copy src object + """Copy src object. src -- reference to the source object return: reference to the copy @@ -312,8 +311,8 @@ def copy(self, src): return newObject def paste(self, dup, target=None, new_name=None, position=None): - """paste copied object to target under new_name, the default new_name - will be name of src + """Paste copied object to target under new_name, the default new_name + will be name of src. dup -- reference to the copied object target -- target object where the copy should be inserted @@ -334,13 +333,13 @@ def paste(self, dup, target=None, new_name=None, position=None): return o def load(self, projfile): - """load project from projfile. + """Load project from projfile. projfile -- a zip file of everything """ def _nameParser(namelist): - """parse the zipfile name list to get a file tree""" + """Parse the zipfile name list to get a file tree.""" fileTree = {} for name in namelist: subs = name.split("/") @@ -418,14 +417,14 @@ def _nameParser(namelist): return organizations def save(self, projfile=None): - """Save project to projfile, default projfile is self.projfile + """Save project to projfile, default projfile is self.projfile. This method first writes to a temporary file and only when - successful, it overwrites projfile with the temporary file content. - These steps prevent corruption of existing projects should - something go wrong in the middle of save. As an added benefit, - all permissions and ownership flags in an existing projfile - are preserved. + successful, it overwrites projfile with the temporary file + content. These steps prevent corruption of existing projects + should something go wrong in the middle of save. As an added + benefit, all permissions and ownership flags in an existing + projfile are preserved. """ if projfile is not None: self.projfile = projfile @@ -472,7 +471,7 @@ def save(self, projfile=None): return def plot(self, xItem, yItems, Ids, shift=1.0, dry=False): - """Make a 2D plot + """Make a 2D plot. xItem -- x data item name yItems -- list of y data item names @@ -487,7 +486,7 @@ def plot(self, xItem, yItems, Ids, shift=1.0, dry=False): self.plots.append(plotter) def start(self, IDlist): - """execute Calculations and Fittings in IDlist.""" + """Execute Calculations and Fittings in IDlist.""" self.redirectStdout() fits = [ID for ID in IDlist if isinstance(ID, Fitting)] # only add calcs which is not in fits, because fits will automatically run calcs under it anyway @@ -497,14 +496,14 @@ def start(self, IDlist): self.enqueue(fits) def stop(self): - """stop all Fittings""" + """Stop all Fittings.""" self.enqueue(self.fits, False) for id in self.fits: if isinstance(id, Fitting): id.stop() def __validateType(self, targetID): - """check if targetID is a Fitting class""" + """Check if targetID is a Fitting class.""" if not isinstance(targetID, Organizer): raise ControlTypeError("Can't insert to %s" % self.__class__.__name__) @@ -533,7 +532,7 @@ def getEngineOutput(self): def pdfguicontrol(*args, **kwargs): - """This function will return the single instance of class PDFGuiControl""" + """This function will return the single instance of class PDFGuiControl.""" global _pdfguicontrol if _pdfguicontrol is None: _pdfguicontrol = PDFGuiControl(*args, **kwargs) @@ -557,10 +556,11 @@ def _find_global(moduleName, clsName): class CtrlUnpickler: """Occasionally the project file may be generated on a platform where - PYTHONPATH is not correctly set up. CtrlUnpickler will transform the - module path in the project file to be relative to diffpy so that it can - be safely loaded. Only constraints and parameters need this class to un- - pickle. + PYTHONPATH is not correctly set up. + + CtrlUnpickler will transform the module path in the project file to + be relative to diffpy so that it can be safely loaded. Only + constraints and parameters need this class to un- pickle. """ @staticmethod diff --git a/src/diffpy/pdfgui/control/pdfguimacros.py b/src/diffpy/pdfgui/control/pdfguimacros.py index e91abe76..02eb5a81 100644 --- a/src/diffpy/pdfgui/control/pdfguimacros.py +++ b/src/diffpy/pdfgui/control/pdfguimacros.py @@ -12,7 +12,6 @@ # See LICENSE.txt for license information. # ############################################################################## - """Methods for macros used in pdfgui.""" from __future__ import print_function diff --git a/src/diffpy/pdfgui/control/pdflist.py b/src/diffpy/pdfgui/control/pdflist.py index 00ec4a13..71bf3e4f 100644 --- a/src/diffpy/pdfgui/control/pdflist.py +++ b/src/diffpy/pdfgui/control/pdflist.py @@ -17,12 +17,11 @@ class PDFList(list): - """list class of PDFComponent, which can be accessed through index or a - name string - """ + """List class of PDFComponent, which can be accessed through index or a + name string.""" def __init__(self, *args): - """Initialize + """Initialize. args -- argument list """ @@ -30,7 +29,7 @@ def __init__(self, *args): return def __getitem__(self, idnm): - """Get the item by idnm + """Get the item by idnm. idnm -- The index or name of the item return: The requested object @@ -45,7 +44,7 @@ def __getitem__(self, idnm): raise ControlKeyError("'%s' does not exist" % idnm) def __setitem__(self, idnm, obj): - """Set the item by idnm + """Set the item by idnm. idnm -- The index or name of the item obj -- The object to be inserted @@ -75,7 +74,7 @@ def __delitem__(self, idnm): raise ControlKeyError("'%s' does not exist" % idnm) def rename(self, idnmrf, newname): - """Rename an item + """Rename an item. idnmrf -- index,name or reference to the object newname -- new name @@ -98,14 +97,14 @@ def keys(self): return [x.name for x in self] def values(self): - """Get all held objects + """Get all held objects. return: list of objects """ return self[:] def items(self): - """Get name-object pairs + """Get name-object pairs. return: a list of tuple ( name, object) """ diff --git a/src/diffpy/pdfgui/control/pdfstructure.py b/src/diffpy/pdfgui/control/pdfstructure.py index a63f8692..881e17b2 100644 --- a/src/diffpy/pdfgui/control/pdfstructure.py +++ b/src/diffpy/pdfgui/control/pdfstructure.py @@ -36,8 +36,8 @@ def __init__(self, name, *args, **kwargs): return def read(self, filename, format="auto"): - """Load structure from a file, raise ControlFileError for invalid - or unknown structure format. + """Load structure from a file, raise ControlFileError for invalid or + unknown structure format. filename -- file to be loaded format -- structure format such as 'pdffit', 'pdb', 'xyz'. When @@ -58,7 +58,7 @@ def read(self, filename, format="auto"): return p def copy(self, other=None): - """copy self to other. if other is None, create an instance + """Copy self to other. if other is None, create an instance. other -- ref to other object @@ -76,9 +76,8 @@ def copy(self, other=None): _allowed_pdffit_vars = dict.fromkeys(("spdiameter", "stepcut", "delta1", "delta2", "sratio", "rcut")) def setvar(self, var, value): - """assign to data member using PdfFit-style variable - This can be used when applying constraint equations with particular - parameter values. + """Assign to data member using PdfFit-style variable This can be used + when applying constraint equations with particular parameter values. var -- string representation of PdfFit variable. Possible values: pscale, spdiameter, stepcut, delta1, delta2, sratio, rcut, @@ -129,9 +128,8 @@ def setvar(self, var, value): return def getvar(self, var): - """obtain value corresponding to PdfFit phase variable var - This can be used when guessing Parameter values from constraints - dictionary. + """Obtain value corresponding to PdfFit phase variable var This can be + used when guessing Parameter values from constraints dictionary. var -- string representation of PdfFit variable. Possible values: pscale, spdiameter, stepcut, delta1, delta2, sratio, rcut, diff --git a/src/diffpy/pdfgui/control/plotter.py b/src/diffpy/pdfgui/control/plotter.py index 6fa5594c..b272d4f6 100644 --- a/src/diffpy/pdfgui/control/plotter.py +++ b/src/diffpy/pdfgui/control/plotter.py @@ -54,7 +54,7 @@ def _transName(name): - """translate name of y object + """Translate name of y object. This is mainly for plotting of parameters. GUI will pass in a integer to indicate which parameter to be plotted. However, in data storage the @@ -70,7 +70,7 @@ def _transName(name): def _fullName(dataId): - """construct full name""" + """Construct full name.""" from diffpy.pdfgui.control.fitting import Fitting if hasattr(dataId, "owner") and isinstance(dataId.owner, Fitting): @@ -80,7 +80,7 @@ def _fullName(dataId): def _buildStyle(plotter, name, group, yNames): - """trying to figure out a good style + """Trying to figure out a good style. 1. generally we want line style for Gcalc, Gdiff, crw, symbol style for Gobs, and line-symbol style for the rest @@ -135,12 +135,15 @@ def deblank(s): class Plotter(PDFComponent): - """Plots a single graph. It can have multiple curves.""" + """Plots a single graph. + + It can have multiple curves. + """ __plotWindowNumber = 1 class Curve: - """Curve stores the information for a curve in the plot + """Curve stores the information for a curve in the plot. There are three ways of forming x and y data lists. (1) r and g(r) from a single refinement are vectors by themselves @@ -167,7 +170,7 @@ class Curve: """ def __init__(self, name, plotwnd, xStr, yStr, steps, ids, offset, style): - """initialize + """initialize. name -- The curve name plotwnd -- The window where the curve is drawn @@ -206,7 +209,9 @@ def __init__(self, name, plotwnd, xStr, yStr, steps, ids, offset, style): self.validate() def validate(self): - """validate(self) --> check if the curve is valid. Validity + """Validate(self) --> check if the curve is valid. + + Validity is broken: (1) when xStr or yStr doesn't refer to a legal vector (2) when sizes of xStr and yStr don't match @@ -244,7 +249,7 @@ def validate(self): raise ControlConfigError(emsg) def notify(self, changedIds=None, plotwnd=None): - """notify Curve object certain data is updated + """Notify Curve object certain data is updated. changedIds -- objects to which changed data is associated with """ @@ -319,8 +324,9 @@ def _shift(y): return False def draw(self): - """draw the curve in the graph. It will make sure the data is OK, - and plot to the screen. + """Draw the curve in the graph. + + It will make sure the data is OK, and plot to the screen. """ if self.bMultiData: # xs and ys initialize here. They are actual data object to be @@ -360,7 +366,7 @@ def draw(self): return True def __init__(self, name=None): - """initialize + """initialize. name -- name of plot """ @@ -386,7 +392,7 @@ def __init__(self, name=None): return def close(self, force=True): - """close up the plot + """Close up the plot. force -- if True, close forcibly """ @@ -396,7 +402,7 @@ def close(self, force=True): self.window = None def onWindowClose(self): - """get called when self.window is closed by user""" + """Get called when self.window is closed by user.""" self.window = None try: self.controlCenter.plots.remove(self) @@ -405,7 +411,7 @@ def onWindowClose(self): pass def buildSymbolStyle(self, index=-1): - """generate a symbol style + """Generate a symbol style. index -- plotting style index """ @@ -426,7 +432,7 @@ def buildSymbolStyle(self, index=-1): } def buildLineStyle(self, index=-1): - """generate a line style + """Generate a line style. index -- plotting style index """ @@ -446,7 +452,7 @@ def buildLineStyle(self, index=-1): } def buildLineSymbolStyle(self, index=-1): - """generate a linesymbol style + """Generate a linesymbol style. index -- plotting style index """ @@ -456,7 +462,7 @@ def buildLineSymbolStyle(self, index=-1): return style def plot(self, xName, yNames, ids, shift, dry): - """Make a 2D plot + """Make a 2D plot. xName -- x data item name yNames -- list of y data item names @@ -579,7 +585,7 @@ def _addCurve(dataIds): self.show(True) def show(self, bShow=None): - """show the plot on screen + """Show the plot on screen. bShow -- True to show, False to Hide. None to toggle return value: current status of window @@ -596,7 +602,7 @@ def show(self, bShow=None): return self.isShown def notify(self, data): - """change of the data is notified + """Change of the data is notified. data -- data object that has changed """ @@ -613,7 +619,7 @@ def notify(self, data): self.window.replot() def export(self, filename): - """export current data to external file + """Export current data to external file. filename -- the name of the file to save data """ diff --git a/src/diffpy/pdfgui/control/structureviewer.py b/src/diffpy/pdfgui/control/structureviewer.py index 85308d10..128a2d8f 100644 --- a/src/diffpy/pdfgui/control/structureviewer.py +++ b/src/diffpy/pdfgui/control/structureviewer.py @@ -12,9 +12,7 @@ # See LICENSE.txt for license information. # ############################################################################## - -"""Structure plotting in an external viewer process. -""" +"""Structure plotting in an external viewer process.""" from __future__ import print_function @@ -38,11 +36,10 @@ def getStructureViewer(): class StructureViewer(object): - """Class for plotting structure in general structure viewer. - It takes care of creating temporary structure file in a desired - format and launching structure viewer as a background process. - The temporary files are removed when StructureViewer instance - goes out of scope. + """Class for plotting structure in general structure viewer. It takes care + of creating temporary structure file in a desired format and launching + structure viewer as a background process. The temporary files are removed + when StructureViewer instance goes out of scope. Data attributes: @@ -62,10 +59,9 @@ class StructureViewer(object): """ def __init__(self, executable=None, argstr=None, fileformat=None): - """Create StructureViewer instance. All arguments are optional, - they override defaults described in class docstring. The - configuration can be changed later using setConfig method. - + """Create StructureViewer instance. All arguments are optional, they + override defaults described in class docstring. The configuration can + be changed later using setConfig method. executable -- path to the structure viewer executable argstr -- argument string for the viewer program, it can use @@ -147,7 +143,8 @@ def plot(self, stru): return def __del__(self): - """Remove temporary files created by this instance of StructureViewer.""" + """Remove temporary files created by this instance of + StructureViewer.""" # short circuit if nothing has been created if self._tmpdir is None: return diff --git a/src/diffpy/pdfgui/gui/aboutdialog.py b/src/diffpy/pdfgui/gui/aboutdialog.py index 589e6569..fb242433 100644 --- a/src/diffpy/pdfgui/gui/aboutdialog.py +++ b/src/diffpy/pdfgui/gui/aboutdialog.py @@ -60,7 +60,7 @@ def launchBrowser(url): - """Launches browser and opens specified url + """Launches browser and opens specified url. In some cases may require BROWSER environment variable to be set up. @@ -72,10 +72,10 @@ def launchBrowser(url): class DialogAbout(wx.Dialog): - """ "About" Dialog + """The "About" Dialog. - Shows product name, current version, authors, and link to the product page. - Current version is taken from version.py + Shows product name, current version, authors, and link to the + product page. Current version is taken from version.py """ def __init__(self, *args, **kwds): diff --git a/src/diffpy/pdfgui/gui/adddatapanel.py b/src/diffpy/pdfgui/gui/adddatapanel.py index 6e9ff4ae..bf703bbd 100644 --- a/src/diffpy/pdfgui/gui/adddatapanel.py +++ b/src/diffpy/pdfgui/gui/adddatapanel.py @@ -177,7 +177,10 @@ def onOpen(self, event): # wxGlade: AddDataPanel. return def onCancel(self, event): # wxGlade: AddDataPanel. - """Cancel this addition. Go back to the last panel.""" + """Cancel this addition. + + Go back to the last panel. + """ if self.entrypoint is None: return self.mainFrame.setMode("fitting") diff --git a/src/diffpy/pdfgui/gui/addphasepanel.py b/src/diffpy/pdfgui/gui/addphasepanel.py index 20e6cce6..21e1e358 100644 --- a/src/diffpy/pdfgui/gui/addphasepanel.py +++ b/src/diffpy/pdfgui/gui/addphasepanel.py @@ -23,7 +23,7 @@ class AddPhasePanel(wx.Panel, PDFPanel): - """Panel for adding a phase + """Panel for adding a phase. Several items must know to this panel so it knows where to try to insert the phase. @@ -150,8 +150,8 @@ def onOpen(self, event): # wxGlade: AddPhasePanel. """Add a the new phase to the tree. The phase is added as a child of entryfit, right after the - entryphase, if it exists. If entryphase is None, the new phase is - appended to the end of the children of entryfit. + entryphase, if it exists. If entryphase is None, the new phase + is appended to the end of the children of entryfit. """ import os.path @@ -223,7 +223,10 @@ def onNew(self, event): # wxGlade: AddPhasePanel. return def onCancel(self, event): # wxGlade: AddPhasePanel. - """Cancel this addition. Go back to the last panel.""" + """Cancel this addition. + + Go back to the last panel. + """ self.mainFrame.setMode("fitting") self.treeCtrlMain.SetItemBold(self.entrypoint, False) self.treeCtrlMain.UnselectAll() diff --git a/src/diffpy/pdfgui/gui/blankpanel.py b/src/diffpy/pdfgui/gui/blankpanel.py index 9d10e9bf..d989e94b 100644 --- a/src/diffpy/pdfgui/gui/blankpanel.py +++ b/src/diffpy/pdfgui/gui/blankpanel.py @@ -12,7 +12,6 @@ # See LICENSE.txt for license information. # ############################################################################## - """This module contains the BlankPanel class.""" import wx diff --git a/src/diffpy/pdfgui/gui/bondangledialog.py b/src/diffpy/pdfgui/gui/bondangledialog.py index a58c8df4..0ae91afa 100644 --- a/src/diffpy/pdfgui/gui/bondangledialog.py +++ b/src/diffpy/pdfgui/gui/bondangledialog.py @@ -91,8 +91,8 @@ def __customProperties(self): def setStructure(self, structure): """Set the structure and update the widgets. - This must be called before the spin control boxes will be settable to - anything other than 1. + This must be called before the spin control boxes will be + settable to anything other than 1. """ natoms = len(structure) self.aSpinCtrl.SetRange(1, natoms) diff --git a/src/diffpy/pdfgui/gui/bondlengthdialog.py b/src/diffpy/pdfgui/gui/bondlengthdialog.py index 7624009a..67a141bc 100644 --- a/src/diffpy/pdfgui/gui/bondlengthdialog.py +++ b/src/diffpy/pdfgui/gui/bondlengthdialog.py @@ -141,8 +141,8 @@ def __customProperties(self): def setStructure(self, structure): """Set the structure and update the widgets. - This must be called before the spin control boxes will be settable to - anything other than 1. + This must be called before the spin control boxes will be + settable to anything other than 1. """ self.okButton.Enable(True) diff --git a/src/diffpy/pdfgui/gui/datasetconfigurepanel.py b/src/diffpy/pdfgui/gui/datasetconfigurepanel.py index e5dab596..cf32dfb6 100644 --- a/src/diffpy/pdfgui/gui/datasetconfigurepanel.py +++ b/src/diffpy/pdfgui/gui/datasetconfigurepanel.py @@ -369,8 +369,8 @@ def __coerseText(self, value): def __adjustFitRange(self, name, value): """Check the fit range values. - The fit range values are set to their defaults (the data range) when the - fit range is nonsensical. + The fit range values are set to their defaults (the data range) + when the fit range is nonsensical. """ if name == "fitrmin": if value < self.configuration.rmin or value >= self.configuration.fitrmax: @@ -394,8 +394,8 @@ def onStype(self, event): # wxGlade: DataSetConfigurePanel. def onSampling(self, event): # wxGlade: DataSetConfigurePanel. """Record how the data is to be sampled during the fit. - This does not use the event argument, so feel free to call this method - programmatically. + This does not use the event argument, so feel free to call this + method programmatically. """ si = self.radioBoxSampling.GetSelection() oldsampling = self.configuration.getFitSamplingType() diff --git a/src/diffpy/pdfgui/gui/datasetconstraintpanel.py b/src/diffpy/pdfgui/gui/datasetconstraintpanel.py index 1455fca8..267f4664 100644 --- a/src/diffpy/pdfgui/gui/datasetconstraintpanel.py +++ b/src/diffpy/pdfgui/gui/datasetconstraintpanel.py @@ -115,10 +115,8 @@ def __customProperties(self): def setConstraintsData(self): """Set the values in the constraints panel. - The values come from the constraints member dictionary. - dscale - qdamp - qbroad + The values come from the constraints member dictionary. dscale + qdamp qbroad """ for par, ctrlName in self.ctrlMap.items(): textCtrl = getattr(self, ctrlName) diff --git a/src/diffpy/pdfgui/gui/debugoptions.py b/src/diffpy/pdfgui/gui/debugoptions.py index 0404eefa..167d868b 100644 --- a/src/diffpy/pdfgui/gui/debugoptions.py +++ b/src/diffpy/pdfgui/gui/debugoptions.py @@ -12,17 +12,17 @@ # See LICENSE.txt for license information. # ############################################################################## +"""DebugOptions class for storing guess three time what. -"""DebugOptions class for storing guess three time what - -There should be exactly one instance of DebugOptions in pdfguiglobals module. +There should be exactly one instance of DebugOptions in pdfguiglobals +module. """ class DebugOptions: - """DebugOptions is a place to store various debugging options. - There should be just one instance defined in pdfguiglobals module. - It would be nice to have a simple way of setting them on command line + """DebugOptions is a place to store various debugging options. There should + be just one instance defined in pdfguiglobals module. It would be nice to + have a simple way of setting them on command line. Options in short and long forms: noed, noerrordialog -- [False], disable exceptions catching and @@ -59,8 +59,8 @@ def __setattr__(self, name, value): return def __getattr__(self, name): - """Resolve values of short options. - This is called only when normal lookup fails. + """Resolve values of short options. This is called only when normal + lookup fails. returns value of short debug option """ diff --git a/src/diffpy/pdfgui/gui/errorreportdialog.py b/src/diffpy/pdfgui/gui/errorreportdialog.py index 1eea082e..f4de87aa 100644 --- a/src/diffpy/pdfgui/gui/errorreportdialog.py +++ b/src/diffpy/pdfgui/gui/errorreportdialog.py @@ -145,8 +145,7 @@ def ShowModal(self): wx.Dialog.ShowModal(self) def onGoogle(self, event): # wxGlade: ErrorReportDialog. - """ - Handle the "Google This Error" button. + """Handle the "Google This Error" button. Search for path-independent module and function names and for error message extracted from exception traceback. @@ -185,8 +184,7 @@ def onURL(self, event): # wxGlade: ErrorReportDialog. def _extractSearchTerms(tbtext): - """ - Extract search words from a Python exception traceback. + """Extract search words from a Python exception traceback. Parameters ---------- diff --git a/src/diffpy/pdfgui/gui/errorreportdialog_control_fix.py b/src/diffpy/pdfgui/gui/errorreportdialog_control_fix.py index 11a8681b..38050c98 100644 --- a/src/diffpy/pdfgui/gui/errorreportdialog_control_fix.py +++ b/src/diffpy/pdfgui/gui/errorreportdialog_control_fix.py @@ -120,8 +120,7 @@ def ShowModal(self): def _extractSearchTerms(tbtext): - """ - Extract search words from a Python exception traceback. + """Extract search words from a Python exception traceback. Parameters ---------- diff --git a/src/diffpy/pdfgui/gui/errorwrapper.py b/src/diffpy/pdfgui/gui/errorwrapper.py index 1757bcdb..862849ae 100644 --- a/src/diffpy/pdfgui/gui/errorwrapper.py +++ b/src/diffpy/pdfgui/gui/errorwrapper.py @@ -12,10 +12,10 @@ # See LICENSE.txt for license information. # ############################################################################## - """This module contains a function wrapper and an object wrapper that catch -control errors and shows them in an error report dialog. This is used by -PDFPanel and MainFrame. +control errors and shows them in an error report dialog. + +This is used by PDFPanel and MainFrame. """ import sys diff --git a/src/diffpy/pdfgui/gui/extendedplotframe.py b/src/diffpy/pdfgui/gui/extendedplotframe.py index b9962451..a5f1b2cf 100644 --- a/src/diffpy/pdfgui/gui/extendedplotframe.py +++ b/src/diffpy/pdfgui/gui/extendedplotframe.py @@ -12,10 +12,7 @@ # See LICENSE.txt for license information. # ############################################################################## - -""" -The module contains extensions for GUI plot frame. -""" +"""The module contains extensions for GUI plot frame.""" import os.path @@ -59,8 +56,8 @@ class ExtendedPlotFrame(wx.Frame): """An extended plotting frame with a save and close button. The class has a matplotlib.figure.Figure data member named 'figure'. - It also has a matplotlib.axes.Axes data member named 'axes'. - The normal matplotlib plot manipulations can be performed with these two + It also has a matplotlib.axes.Axes data member named 'axes'. The + normal matplotlib plot manipulations can be performed with these two data members. See the matplotlib API at: http://matplotlib.sourceforge.net/classdocs.html """ @@ -172,11 +169,11 @@ def mplKeyPress(self, event): return def replot(self): - """officially call function in matplotlib to do drawing""" + """Officially call function in matplotlib to do drawing.""" self.canvas.draw() def insertCurve(self, xData, yData, style): - """insert a new curve to the plot + """Insert a new curve to the plot. xData, yData -- x, y data to used for the curve style -- the way curve should be plotted @@ -194,7 +191,7 @@ def insertCurve(self, xData, yData, style): return curveRef def updateData(self, curveRef, xData, yData): - """update data for a existing curve + """Update data for a existing curve. curveRef -- internal reference to a curve xData, yData -- x, y data to used for the curve @@ -207,7 +204,7 @@ def updateData(self, curveRef, xData, yData): self.__updateViewLimits() def changeStyle(self, curveRef, style): - """change curve style + """Change curve style. curveRef -- internal reference to curves style -- style dictionary @@ -219,7 +216,7 @@ def changeStyle(self, curveRef, style): self.subplot.legend(**legendBoxProperties()) def removeCurve(self, curveRef): - """remove curve from plot + """Remove curve from plot. curveRef -- internal reference to curves """ @@ -229,7 +226,7 @@ def removeCurve(self, curveRef): self.__updateViewLimits() def __updateViewLimits(self): - """adjust the subplot range in order to show all curves correctly.""" + """Adjust the subplot range in order to show all curves correctly.""" # NOTE: # we need to adjust view limits by ourselves because Matplotlib can't # set the legend nicely when there are multiple curves in the plot. @@ -257,8 +254,8 @@ def __updateViewLimits(self): self.subplot.set_ylim(ymin, ymax) def __translateStyles(self, style): - """Private function to translate general probabilities to - Matplotlib specific ones + """Private function to translate general probabilities to Matplotlib + specific ones. style -- general curve style dictionary (defined in demoplot) """ @@ -323,7 +320,7 @@ def __translateStyles(self, style): return stylestr, properties def setTitle(self, wt, gt): - """set graph labels + """Set graph labels. wt -- window title gt -- graph title @@ -332,21 +329,21 @@ def setTitle(self, wt, gt): self.figure.gca().set_title(gt) def setXLabel(self, x): - """set label for x axis + """Set label for x axis. x -- x label """ self.figure.gca().set_xlabel(x) def setYLabel(self, y): - """set label for y axis + """Set label for y axis. y -- y label """ self.figure.gca().set_ylabel(y) def clear(self): - """erase all curves""" + """Erase all curves.""" self.subplot.clear() self.curverefs = [] self.replot() @@ -358,8 +355,8 @@ def clear(self): def legendBoxProperties(): """Legend properties dictionary with keys consistent with MPL version. - The argument names have changed in matplotlib 0.98.5. - Old arguments do not work with later versions of matplotlib. + The argument names have changed in matplotlib 0.98.5. Old arguments + do not work with later versions of matplotlib. Return dictionary of legend properties. """ diff --git a/src/diffpy/pdfgui/gui/fitnotebookpanel.py b/src/diffpy/pdfgui/gui/fitnotebookpanel.py index 691e472b..c35656b8 100644 --- a/src/diffpy/pdfgui/gui/fitnotebookpanel.py +++ b/src/diffpy/pdfgui/gui/fitnotebookpanel.py @@ -85,7 +85,8 @@ def refresh(self): def Enable(self, enable=True): """Keep the notebook enabled, just not the panels. - outputPanel is immune from this, since it needs to be interacted with. + outputPanel is immune from this, since it needs to be interacted + with. """ self.parametersPanel.Enable(enable) return diff --git a/src/diffpy/pdfgui/gui/fittree.py b/src/diffpy/pdfgui/gui/fittree.py index 03abeb01..eddfbbb0 100644 --- a/src/diffpy/pdfgui/gui/fittree.py +++ b/src/diffpy/pdfgui/gui/fittree.py @@ -12,7 +12,6 @@ # See LICENSE.txt for license information. # ############################################################################## - """This module contains the FitTree object designed for use in PDFgui. Classes: @@ -60,7 +59,6 @@ class FitTree(wx12.TreeCtrl): control -- The pdfguicontrol object that interfaces between the tree and the pdffit2 engine. The tree is a mirror of the internal structure of the control. - """ def __init__( @@ -157,7 +155,8 @@ def GetAllType(self, node): def GetPhases(self, node): """Get a list of phase in branch. - node is either the fit-root or a node in the fit-branch of interest. + node is either the fit-root or a node in the fit-branch of + interest. """ nodes = self.GetChildren(self.GetFitRoot(node)) ids = [id for id in nodes if self.GetNodeType(id) == "phase"] @@ -166,7 +165,8 @@ def GetPhases(self, node): def GetDataSets(self, node): """Get a list of datasets in branch. - node is either the fit-root or a node in the fit-branch of interest. + node is either the fit-root or a node in the fit-branch of + interest. """ nodes = self.GetChildren(self.GetFitRoot(node)) ids = [id for id in nodes if self.GetNodeType(id) == "dataset"] @@ -175,7 +175,8 @@ def GetDataSets(self, node): def GetCalculations(self, node): """Get a list of calculations in branch. - node is either the fit-root or a node in the fit-branch of interest. + node is either the fit-root or a node in the fit-branch of + interest. """ nodes = self.GetChildren(self.GetFitRoot(node)) ids = [id for id in nodes if self.GetNodeType(id) == "calculation"] @@ -212,9 +213,9 @@ def GetBranchName(self, node): def GetLastPhase(self, node): """Get the last phase child of the parent node. - This method is helpful in placing datasets and phases into the fit tree. - This method depends on the fact that phases are placed before datasets - in the fit tree. + This method is helpful in placing datasets and phases into the + fit tree. This method depends on the fact that phases are placed + before datasets in the fit tree. """ siblings = self.GetChildren(node) lastphase = None @@ -230,9 +231,9 @@ def GetLastPhase(self, node): def GetLastDataSet(self, node): """Get the last dataset child of the fit node. - If there is no last dataset node, this may return the last phase node. - The purpose of getting this node is to know where to place another node, - so the actual node type is not important. + If there is no last dataset node, this may return the last phase + node. The purpose of getting this node is to know where to place + another node, so the actual node type is not important. """ siblings = self.GetChildren(node) lastdata = None @@ -266,10 +267,10 @@ def GetNumDataSets(self, node): def GetPositionInSubtree(self, node): """Get the index if the node in its subtree. - For fits the position is absolute within the tree. For phases, datasets, - and calculations, the location is taken to be in reference to the other - nodes of its type. This is designed to be compatible with the control - center. + For fits the position is absolute within the tree. For phases, + datasets, and calculations, the location is taken to be in + reference to the other nodes of its type. This is designed to be + compatible with the control center. """ parent = self.GetItemParent(node) brood = self.GetChildren(parent) @@ -289,10 +290,10 @@ def GetPositionInSubtree(self, node): def SetControlData(self, node, data): """Set the control center data associated with the node. - This need only be called for 'fit' nodes. - This is the "cdata" entry in the data dictionary of the - node. It holds the object with which the right panel interfaces. For - example, for a 'phase' node, it contains a Structure object. + This need only be called for 'fit' nodes. This is the "cdata" + entry in the data dictionary of the node. It holds the object + with which the right panel interfaces. For example, for a + 'phase' node, it contains a Structure object. """ nodetype = self.GetNodeType(node) if nodetype != "fit": @@ -562,8 +563,8 @@ def AddCalc(self, node, label, insertafter=None, makedata=True, cdata=None): def CopyBranch(self, startnode): """Make a copy of a tree branch. - The branch is held in the system clipboard so it can be used in another - instance of the fittree. + The branch is held in the system clipboard so it can be used in + another instance of the fittree. """ nodetype = self.GetNodeType(startnode) cdata = self.control.copy(self.GetControlData(startnode)) @@ -586,8 +587,8 @@ def CopyBranch(self, startnode): def GetClipboard(self): """Get the clipboard data. - Returns the controldata in the clipboard, or None if the clipboard is - empty or contains the wrong type of data. + Returns the controldata in the clipboard, or None if the + clipboard is empty or contains the wrong type of data. """ # Check to see if data is present if not wx.TheClipboard.IsSupported(wx.DataFormat(wx.DF_TEXT)): @@ -915,9 +916,8 @@ def __init__(self, *args): # Utility functions def incrementName(name, namelist, start=1): - """Increment the name by assigning the lowest number to the end such - that the name does not appear in the namelist. - """ + """Increment the name by assigning the lowest number to the end such that + the name does not appear in the namelist.""" newname = name match = r"\d+$" counter = start diff --git a/src/diffpy/pdfgui/gui/main.py b/src/diffpy/pdfgui/gui/main.py index a3d37917..8c580b06 100644 --- a/src/diffpy/pdfgui/gui/main.py +++ b/src/diffpy/pdfgui/gui/main.py @@ -34,10 +34,11 @@ def OnInit(self): def main(): """Kick starter for the PDFgui graphical user interface. - This function is normally called from a light-weight console - starter diffpy.pdfgui.applications.pdfgui. - Command line options and arguments can be passed via - cmdopts and cmdargs variables of the pdfguiglobals module. + + This function is normally called from a light-weight console starter + diffpy.pdfgui.applications.pdfgui. Command line options and + arguments can be passed via cmdopts and cmdargs variables of the + pdfguiglobals module. """ app = PDFGuiApp(0) app.MainLoop() diff --git a/src/diffpy/pdfgui/gui/mainframe.py b/src/diffpy/pdfgui/gui/mainframe.py index efd2de05..16ed9551 100644 --- a/src/diffpy/pdfgui/gui/mainframe.py +++ b/src/diffpy/pdfgui/gui/mainframe.py @@ -71,8 +71,8 @@ class MainFrame(wx.Frame): panel, accessed via the data member rightPanel, which can hold one of any number of panels. The panels that can appear in the right pane must be derived from PDFPanel (in pdfpanel.py) and are defined in the dynamicPanels - dictionary, which is defined in __customProperties. A panel is placed in the - right pane by passing its dynamicPanels dictionary key to the + dictionary, which is defined in __customProperties. A panel is placed in + the right pane by passing its dynamicPanels dictionary key to the switchRightPanel method. This method takes care of displaying the panel, giving the data it needs, and calling its refresh() method. @@ -210,9 +210,9 @@ def __init__(self, *args, **kwds): def __cmdLineLoad(self): """Open file loaded from the command line. - This opens a file without any checking for existing projects. This - should only be called after all initializations. It will open a file - whose name is specified in pdfguiglobals.cmdargs. + This opens a file without any checking for existing projects. + This should only be called after all initializations. It will + open a file whose name is specified in pdfguiglobals.cmdargs. """ if pdfguiglobals.cmdargs: filename = pdfguiglobals.cmdargs[0] @@ -227,9 +227,10 @@ def __cmdLineLoad(self): def __defineLocalIds(self): """Several user functions are duplicated many times throughout the gui. - This occurs mostly between the main menu, the right-click menu, and the - many buttons in the gui. This method defines local Ids that can be used - for all of these. + + This occurs mostly between the main menu, the right-click menu, + and the many buttons in the gui. This method defines local Ids + that can be used for all of these. """ # Functions that modify the tree. # These are used in the fitting right-click menu and the main menu. @@ -746,8 +747,8 @@ def __customBindings(self): def __menuBindings(self): """Setup bindings for the main menu and toolbar. - Since all toolbar functions use the same Ids as main menu items, the - toolbar events do not need their own bindings. + Since all toolbar functions use the same Ids as main menu items, + the toolbar events do not need their own bindings. """ # File Menu self.Bind(wx.EVT_MENU, self.onNew, id=self.newId) @@ -838,7 +839,6 @@ def switchRightPanel(self, paneltype): paneltype -- The code used in self.dynamicPanels that indicates the panel to be displayed. If paneltype is None, the blank panel is displayed. - """ self.rightPanel.Enable(False) self.plotPanel.Enable(False) @@ -974,8 +974,8 @@ def setMode(self, mode): def loadConfiguration(self): """Load the configuration from file. - The MRU list is handled by the local member fileHistory, which is a - wxFileHistory object. + The MRU list is handled by the local member fileHistory, which + is a wxFileHistory object. """ # Get MRU information @@ -1116,7 +1116,8 @@ def onMainMenu(self, event): return def makeTreeSelection(self, node): - """Manually select a node of the tree and update according to selection. + """Manually select a node of the tree and update according to + selection. This makes sure that the node is visible after selection. @@ -1799,9 +1800,9 @@ def onPaste(self, event): def onPasteLink(self, event): """Paste a copied fit and link it to the original. - This should only be called on a 'fit' node, and only if the original - 'fit' node, or at least one with the same name as the original still - exists in the tree. + This should only be called on a 'fit' node, and only if the + original 'fit' node, or at least one with the same name as the + original still exists in the tree. """ selections = self.treeCtrlMain.GetSelections() cdata = self.treeCtrlMain.GetClipboard() @@ -1835,8 +1836,9 @@ def onPasteLink(self, event): def onInsData(self, event): """Insert a new dataset item. - This opens up the new data set panel from adddatapanel.py. That panel - is in charge of inserting a new phase. See the module for details. + This opens up the new data set panel from adddatapanel.py. That + panel is in charge of inserting a new phase. See the module for + details. """ selections = self.treeCtrlMain.GetSelections() if len(selections) == 1: @@ -1848,8 +1850,9 @@ def onInsData(self, event): def onInsPhase(self, event): """Insert a new phase item. - This opens up the new phase panel from addphasepanel.py. That panel is - in charge of inserting a new phase. See the module for details. + This opens up the new phase panel from addphasepanel.py. That + panel is in charge of inserting a new phase. See the module for + details. """ selections = self.treeCtrlMain.GetSelections() if len(selections) == 1: @@ -1861,8 +1864,9 @@ def onInsPhase(self, event): def onInsCalc(self, event): """Insert a new calculation item. - A calculation is given the name "Calculation n", where n is the smallest - positive integer such that the name is not already taken. + A calculation is given the name "Calculation n", where n is the + smallest positive integer such that the name is not already + taken. """ selections = self.treeCtrlMain.GetSelections() if len(selections) == 1: @@ -1961,8 +1965,8 @@ def onRun(self, event): def onStop(self, event): """Stop all fits. - This removes all items from the runningDict and changes the status - colors back to wxWHITE. + This removes all items from the runningDict and changes the + status colors back to wxWHITE. """ self.control.stop() self.needsSave() @@ -2052,7 +2056,8 @@ def _plotStruct(self, stype): return def onPrintBL(self, event): - """Print the bond lengths of a selected structure to the output panel.""" + """Print the bond lengths of a selected structure to the output + panel.""" from diffpy.pdfgui.gui.bondlengthdialog import BondLengthDialog selections = self.treeCtrlMain.GetSelections() @@ -2095,7 +2100,8 @@ def onPrintBL(self, event): return def onPrintBA(self, event): - """Print the bond angles of a selected structure to the output panel.""" + """Print the bond angles of a selected structure to the output + panel.""" from diffpy.pdfgui.gui.bondangledialog import BondAngleDialog selections = self.treeCtrlMain.GetSelections() @@ -2530,7 +2536,7 @@ def onDocumentation(self, event): # MISC INTERACTION ITEMS def showMessage(self, info, title="PDF Control Error"): - """showMessage(self, info) --> tell user about an exception and so on + """ShowMessage(self, info) --> tell user about an exception and so on. title -- window title info -- message @@ -2552,9 +2558,9 @@ def unlock(self): def postEvent(self, type, info): """This method is called by the control. - Whenever the control needs to communicate directly with the gui it can - call this method. The event is processed by onCustom and then handled by - the gui on its own terms. + Whenever the control needs to communicate directly with the gui + it can call this method. The event is processed by onCustom and + then handled by the gui on its own terms. """ event = PDFCustomEvent() event.type = type diff --git a/src/diffpy/pdfgui/gui/parameterspanel.py b/src/diffpy/pdfgui/gui/parameterspanel.py index e00c76e8..616744a2 100644 --- a/src/diffpy/pdfgui/gui/parameterspanel.py +++ b/src/diffpy/pdfgui/gui/parameterspanel.py @@ -30,7 +30,7 @@ class ParametersPanel(wx.Panel, PDFPanel): - """GUI Panel, parameters viewer/editor + """GUI Panel, parameters viewer/editor. Data members: parameters -- parameters dictionary @@ -110,7 +110,7 @@ def __customProperties(self): return def refresh(self): - """Refreshes wigets on the panel""" + """Refreshes wigets on the panel.""" # # Update the parameters dictionary # self.fitting.updateParameters() @@ -167,8 +167,8 @@ def onCellLeftClick(self, event): # wxGlade: ParametersPanel. def onGridRangeSelect(self, event): # wxGlade: ParametersPanel. """Handle range selections. - This is needed to properly handle simple left-clicking of fix/free - cells. It serves no other purpose. + This is needed to properly handle simple left-clicking of + fix/free cells. It serves no other purpose. """ event.Skip() return @@ -245,7 +245,6 @@ def applyCellChange(self, row, col, value): row -- row col -- column value -- new value - """ key = int(self.grid_parameters.GetRowLabelValue(row)) if col == 0: # initial value @@ -266,7 +265,7 @@ def applyCellChange(self, row, col, value): return def popupMenu(self, window, x, y): - """Opens a popup menu + """Opens a popup menu. window -- window, where to popup a menu x -- x coordinate @@ -299,7 +298,7 @@ def popupMenu(self, window, x, y): # Popup menu events ################################################## def onPopupFill(self, event): - """Fills cells selected in the grid with a new value""" + """Fills cells selected in the grid with a new value.""" # NOTE: GetSelectedCells returns only SINGLE selected cells, not blocks or row/columns ! if self.grid_parameters.IsSelection(): @@ -324,7 +323,7 @@ def onPopupFill(self, event): event.Skip() def onPopupFixFree(self, event): - """Fixes parameters with selected cells""" + """Fixes parameters with selected cells.""" # NOTE: GetSelectedCells returns only SINGLE selected cells, not blocks # or row/columns ! seldict = {} @@ -458,7 +457,7 @@ def dummy(self): pass def test(self): - """Testing code goes here""" + """Testing code goes here.""" from diffpy.pdfgui.control.parameter import Parameter self.window.parameters = { diff --git a/src/diffpy/pdfgui/gui/pdfguiglobals.py b/src/diffpy/pdfgui/gui/pdfguiglobals.py index cbfdc911..573a5c0c 100644 --- a/src/diffpy/pdfgui/gui/pdfguiglobals.py +++ b/src/diffpy/pdfgui/gui/pdfguiglobals.py @@ -12,7 +12,6 @@ # See LICENSE.txt for license information. # ############################################################################## - """This module contains global parameters needed by PDFgui.""" import os.path @@ -63,9 +62,8 @@ def iconpath(iconfilename): - """Full path to the icon file in pdfgui installation. - This function should be used whenever GUI needs access - to custom icons. + """Full path to the icon file in pdfgui installation. This function should + be used whenever GUI needs access to custom icons. iconfilename -- icon file name without any path diff --git a/src/diffpy/pdfgui/gui/pdfpanel.py b/src/diffpy/pdfgui/gui/pdfpanel.py index 9ca4a862..718292f1 100644 --- a/src/diffpy/pdfgui/gui/pdfpanel.py +++ b/src/diffpy/pdfgui/gui/pdfpanel.py @@ -21,9 +21,9 @@ class PDFPanel(object): """Mix-in class for all PDF gui panels. - This method is meant to be a secondary parent class for classed derived from - wx.Panel. It defines methods and member variables necessary to all panels in - the PDFgui. + This method is meant to be a secondary parent class for classed + derived from wx.Panel. It defines methods and member variables + necessary to all panels in the PDFgui. """ def __init__(self, *args, **kwds): @@ -47,9 +47,10 @@ def refresh(self): raise NotImplementedError("refresh() must be implemented in subclass") def setToolTips(self, toolTips): - """Sets tooltips for controls + """Sets tooltips for controls. - @param toolTips: dictionary of the form {'controlname' : 'tooltip'} + @param toolTips: dictionary of the form {'controlname' : + 'tooltip'} """ for controlName, tooltip in toolTips.items(): control = getattr(self, controlName) diff --git a/src/diffpy/pdfgui/gui/phaseconfigurepanel.py b/src/diffpy/pdfgui/gui/phaseconfigurepanel.py index 1050ef42..be3e74ce 100644 --- a/src/diffpy/pdfgui/gui/phaseconfigurepanel.py +++ b/src/diffpy/pdfgui/gui/phaseconfigurepanel.py @@ -290,7 +290,8 @@ def __customProperties(self): onTextCtrlKey = textCtrlAsGridCell def _cache(self): - """Cache the current structure and constraints for future comparison.""" + """Cache the current structure and constraints for future + comparison.""" pass __this_is_first_refresh = True @@ -633,7 +634,7 @@ def onKey(self, event): # Grid popup menu and handlers def popupMenu(self, window, x, y): - """Creates the popup menu + """Creates the popup menu. window -- window, where to popup a menu x -- x coordinate diff --git a/src/diffpy/pdfgui/gui/phaseconstraintspanel.py b/src/diffpy/pdfgui/gui/phaseconstraintspanel.py index 0506b9c6..564a2d36 100644 --- a/src/diffpy/pdfgui/gui/phaseconstraintspanel.py +++ b/src/diffpy/pdfgui/gui/phaseconstraintspanel.py @@ -304,7 +304,8 @@ def __customProperties(self): onTextCtrlKey = textCtrlAsGridCell def _cache(self): - """Cache the current structure and constraints for future comparison.""" + """Cache the current structure and constraints for future + comparison.""" pass def refresh(self): @@ -573,7 +574,7 @@ def onKey(self, event): # Grid popup menu and handlers def popupMenu(self, window, x, y): - """Creates the popup menu + """Creates the popup menu. window -- window, where to popup a menu x -- x coordinate diff --git a/src/diffpy/pdfgui/gui/phasepanelutils.py b/src/diffpy/pdfgui/gui/phasepanelutils.py index 50f348b2..b74f73f9 100644 --- a/src/diffpy/pdfgui/gui/phasepanelutils.py +++ b/src/diffpy/pdfgui/gui/phasepanelutils.py @@ -12,7 +12,6 @@ # See LICENSE.txt for license information. # ############################################################################## - """Common methods used in the phase panels.""" import wx @@ -27,7 +26,7 @@ def float2str(x): - """compact string representation of float""" + """Compact string representation of float.""" s = "%g" % x if s.find(".") == -1 and s.find("e") == -1: s = s + ".0" @@ -39,21 +38,11 @@ def refreshTextCtrls(panel): This is used by phaseconfigurepanel and phaseresultspanel. - This method updates the following TextCtrls with with contents of the - structure member variable of the panel. - textCtrlA - textCtrlB - textCtrlC - textCtrlAlpha - textCtrlBeta - textCtrlGamma - textCtrlScaleFactor - textCtrlDelta1 - textCtrlDelta2 - textCtrlSratio - textCtrlRcut - textCtrlStepcut - textCtrlSpdiameter + This method updates the following TextCtrls with with contents of + the structure member variable of the panel. textCtrlA textCtrlB + textCtrlC textCtrlAlpha textCtrlBeta textCtrlGamma + textCtrlScaleFactor textCtrlDelta1 textCtrlDelta2 textCtrlSratio + textCtrlRcut textCtrlStepcut textCtrlSpdiameter """ if panel.structure is None: # clear textcontrols @@ -96,7 +85,8 @@ def refreshGrid(panel): This is used by phaseconfigurepanel and phaseresultspanel. This method fills the grid with the contents of the structure member - variable of the panel. It is expected that the grid is named 'gridAtoms'. + variable of the panel. It is expected that the grid is named + 'gridAtoms'. """ if panel.structure is None: # remove all rows from grid @@ -185,10 +175,10 @@ def showSelectAtomsDialog(panel): def canCopySelectedCells(panel): """Check to see if we can copy selected cells. - To be copyable, the cells must exist in a single block or there must be a - single cell selected. Note that a block that is selected by individual cells - is considered a collection of individual atoms, not a block. This is default - wxPython behavior. + To be copyable, the cells must exist in a single block or there must + be a single cell selected. Note that a block that is selected by + individual cells is considered a collection of individual atoms, not + a block. This is default wxPython behavior. """ grid = panel.gridAtoms @@ -201,7 +191,8 @@ def canCopySelectedCells(panel): def canPasteIntoCells(panel): """Check if clipboard contents are formatted for grid insertion. - This also checks to see if the cell selection is appropriate for pasting. + This also checks to see if the cell selection is appropriate for + pasting. """ grid = panel.gridAtoms @@ -254,9 +245,8 @@ def canPasteIntoCells(panel): def copySelectedCells(panel): """Copy block of selected cells or individual cell into clipboard. - This stores the cells as a plain text grid so that it can be copied to and - from other applications. - Columns are delimited by tabs '\t'. + This stores the cells as a plain text grid so that it can be copied + to and from other applications. Columns are delimited by tabs '\t'. Rows are delimited by newlines '\n'. """ grid = panel.gridAtoms @@ -297,8 +287,8 @@ def copySelectedCells(panel): def pasteIntoCells(panel): """Paste clipboard contents into cells. - canPasteIntoCells must be called before this method in order to format - clipboard text for pasting. + canPasteIntoCells must be called before this method in order to + format clipboard text for pasting. """ # Double check the clipcells if len(clipcells) == 0: diff --git a/src/diffpy/pdfgui/gui/phaseresultspanel.py b/src/diffpy/pdfgui/gui/phaseresultspanel.py index 5b063994..17268f3b 100644 --- a/src/diffpy/pdfgui/gui/phaseresultspanel.py +++ b/src/diffpy/pdfgui/gui/phaseresultspanel.py @@ -212,7 +212,8 @@ def __customProperties(self): return def _cache(self): - """Cache the current structure and constraints for future comparison.""" + """Cache the current structure and constraints for future + comparison.""" pass def refresh(self): diff --git a/src/diffpy/pdfgui/gui/plotpanel.py b/src/diffpy/pdfgui/gui/plotpanel.py index f6a6d918..e1ee06dd 100644 --- a/src/diffpy/pdfgui/gui/plotpanel.py +++ b/src/diffpy/pdfgui/gui/plotpanel.py @@ -117,8 +117,7 @@ def enableWidgets(self, on=True): def updateWidgets(self): """Enable or disable certain widgets depending upon what is selected in - the tree and in the plotting widgets. - """ + the tree and in the plotting widgets.""" # selections: selected nodes in treeCtrl # fits: only different fittings # refs: data item ids ( can be calculation, fit, structure and dataset @@ -233,7 +232,7 @@ def onPlot(self, event): # wxGlade: PlotPanel. return def _plot(self, event): - """This function is not wrapped""" + """This function is not wrapped.""" selections = self.treeCtrlMain.GetSelections() refs = [self.treeCtrlMain.GetControlData(node) for node in selections] xval = self.xDataCombo.GetValue() diff --git a/src/diffpy/pdfgui/gui/preferencespanel.py b/src/diffpy/pdfgui/gui/preferencespanel.py index 94751c42..f586bc7c 100644 --- a/src/diffpy/pdfgui/gui/preferencespanel.py +++ b/src/diffpy/pdfgui/gui/preferencespanel.py @@ -124,7 +124,10 @@ def __customProperties(self): return def onCancel(self, event): # wxGlade: PreferencesPanel. - """Cancel the changes. Go back to the last panel.""" + """Cancel the changes. + + Go back to the last panel. + """ selections = self.treeCtrlMain.GetSelections() if selections: node = selections[0] diff --git a/src/diffpy/pdfgui/gui/sgconstraindialog.py b/src/diffpy/pdfgui/gui/sgconstraindialog.py index d676dc4f..18d6d20c 100644 --- a/src/diffpy/pdfgui/gui/sgconstraindialog.py +++ b/src/diffpy/pdfgui/gui/sgconstraindialog.py @@ -128,6 +128,7 @@ def __customProperties(self): def updateSpaceGroupList(self): """Update space group choices in combobox according to self.structure.getSpaceGroupList(). + Requires that structure attribute is defined. """ self.sgComboBox.Clear() diff --git a/src/diffpy/pdfgui/gui/sgstructuredialog.py b/src/diffpy/pdfgui/gui/sgstructuredialog.py index 1e2daffa..07319930 100644 --- a/src/diffpy/pdfgui/gui/sgstructuredialog.py +++ b/src/diffpy/pdfgui/gui/sgstructuredialog.py @@ -116,6 +116,7 @@ def __customProperties(self): def updateSpaceGroupList(self): """Update space group choices in combobox according to self.structure.getSpaceGroupList(). + Requires that structure attribute is defined. """ self.sgComboBox.Clear() diff --git a/src/diffpy/pdfgui/gui/tooltips.py b/src/diffpy/pdfgui/gui/tooltips.py index ff860132..3d7fdedd 100644 --- a/src/diffpy/pdfgui/gui/tooltips.py +++ b/src/diffpy/pdfgui/gui/tooltips.py @@ -12,9 +12,7 @@ # See LICENSE.txt for license information. # ############################################################################## - -"""Tooltips for pdfgui panels. -""" +"""Tooltips for pdfgui panels.""" def isalias(s): diff --git a/src/diffpy/pdfgui/gui/windowperspective.py b/src/diffpy/pdfgui/gui/windowperspective.py index 4c2e205b..8abf2726 100644 --- a/src/diffpy/pdfgui/gui/windowperspective.py +++ b/src/diffpy/pdfgui/gui/windowperspective.py @@ -12,7 +12,6 @@ # See LICENSE.txt for license information. # ############################################################################## - """This contains the default perspective for the gui window.""" default = "layout2|name=dseries;caption=;state=770;dir=5;layer=0;row=0;pos=0;prop=100000;bestw=400;besth=380;minw=190;minh=200;maxw=-1;maxh=-1;floatx=-1;floaty=-1;floatw=-1;floath=-1|name=calculation;caption=;state=770;dir=5;layer=0;row=0;pos=0;prop=100000;bestw=400;besth=380;minw=190;minh=200;maxw=-1;maxh=-1;floatx=-1;floaty=-1;floatw=-1;floath=-1|name=welcome;caption=;state=768;dir=5;layer=0;row=0;pos=0;prop=100000;bestw=400;besth=380;minw=190;minh=200;maxw=-1;maxh=-1;floatx=-1;floaty=-1;floatw=-1;floath=-1|name=adddata;caption=;state=770;dir=5;layer=0;row=0;pos=0;prop=100000;bestw=400;besth=380;minw=190;minh=200;maxw=-1;maxh=-1;floatx=-1;floaty=-1;floatw=-1;floath=-1|name=serverconfig;caption=;state=770;dir=5;layer=0;row=0;pos=0;prop=100000;bestw=400;besth=380;minw=190;minh=200;maxw=-1;maxh=-1;floatx=-1;floaty=-1;floatw=-1;floath=-1|name=addphase;caption=;state=770;dir=5;layer=0;row=0;pos=0;prop=100000;bestw=400;besth=380;minw=190;minh=200;maxw=-1;maxh=-1;floatx=-1;floaty=-1;floatw=-1;floath=-1|name=blank;caption=;state=770;dir=5;layer=0;row=0;pos=0;prop=100000;bestw=400;besth=380;minw=190;minh=200;maxw=-1;maxh=-1;floatx=-1;floaty=-1;floatw=-1;floath=-1|name=phase;caption=;state=770;dir=5;layer=0;row=0;pos=0;prop=100000;bestw=400;besth=380;minw=190;minh=200;maxw=-1;maxh=-1;floatx=-1;floaty=-1;floatw=-1;floath=-1|name=dataset;caption=;state=770;dir=5;layer=0;row=0;pos=0;prop=100000;bestw=400;besth=380;minw=190;minh=200;maxw=-1;maxh=-1;floatx=-1;floaty=-1;floatw=-1;floath=-1|name=preferences;caption=;state=770;dir=5;layer=0;row=0;pos=0;prop=100000;bestw=400;besth=380;minw=190;minh=200;maxw=-1;maxh=-1;floatx=-1;floaty=-1;floatw=-1;floath=-1|name=fit;caption=;state=770;dir=5;layer=0;row=0;pos=0;prop=100000;bestw=400;besth=380;minw=190;minh=200;maxw=-1;maxh=-1;floatx=-1;floaty=-1;floatw=-1;floath=-1|name=rseries;caption=;state=770;dir=5;layer=0;row=0;pos=0;prop=100000;bestw=400;besth=380;minw=190;minh=200;maxw=-1;maxh=-1;floatx=-1;floaty=-1;floatw=-1;floath=-1|name=tseries;caption=;state=770;dir=5;layer=0;row=0;pos=0;prop=100000;bestw=400;besth=380;minw=190;minh=200;maxw=-1;maxh=-1;floatx=-1;floaty=-1;floatw=-1;floath=-1|name=outputPanel;caption=PDFfit2 Output;state=10487804;dir=3;layer=0;row=0;pos=0;prop=100000;bestw=400;besth=40;minw=200;minh=40;maxw=-1;maxh=-1;floatx=-1;floaty=-1;floatw=-1;floath=-1|name=treeCtrlMain;caption=Fit Tree;state=10487804;dir=4;layer=0;row=0;pos=0;prop=100000;bestw=200;besth=100;minw=200;minh=40;maxw=-1;maxh=-1;floatx=471;floaty=730;floatw=208;floath=124|name=plotPanel;caption=Plot Control;state=10487804;dir=4;layer=0;row=0;pos=1;prop=100000;bestw=200;besth=250;minw=200;minh=150;maxw=-1;maxh=-1;floatx=337;floaty=393;floatw=208;floath=274|name=journalPanel;caption=Project Journal;state=10487807;dir=4;layer=0;row=0;pos=0;prop=100000;bestw=450;besth=450;minw=200;minh=200;maxw=-1;maxh=-1;floatx=393;floaty=113;floatw=450;floath=450|dock_size(3,0,0)=59|dock_size(4,0,0)=202|dock_size(5,0,0)=362|" # noqa: E501 diff --git a/src/diffpy/pdfgui/gui/wxextensions/__init__.py b/src/diffpy/pdfgui/gui/wxextensions/__init__.py index 45cbffdc..28609540 100644 --- a/src/diffpy/pdfgui/gui/wxextensions/__init__.py +++ b/src/diffpy/pdfgui/gui/wxextensions/__init__.py @@ -12,8 +12,6 @@ # See LICENSE.txt for license information. # ############################################################################## - -"""Extensions to wxPython used in PDFgui -""" +"""Extensions to wxPython used in PDFgui.""" # End of file diff --git a/src/diffpy/pdfgui/gui/wxextensions/autowidthlabelsgrid.py b/src/diffpy/pdfgui/gui/wxextensions/autowidthlabelsgrid.py index 154f1fae..5afcb076 100644 --- a/src/diffpy/pdfgui/gui/wxextensions/autowidthlabelsgrid.py +++ b/src/diffpy/pdfgui/gui/wxextensions/autowidthlabelsgrid.py @@ -12,10 +12,8 @@ # See LICENSE.txt for license information. # ############################################################################## - """This module contains AutoWidthListCtrl, a wxListCtrl object that -automatically adjusts the width of its columns. -""" +automatically adjusts the width of its columns.""" import wx @@ -23,7 +21,7 @@ class AutoWidthLabelsGrid(wx.grid.Grid): - """wx grid which allows labels auto sizing""" + """Wx grid which allows labels auto sizing.""" # def __init__(self, parent, state, size): # wx.grid.Grid.__init__(self, parent, state, size) diff --git a/src/diffpy/pdfgui/gui/wxextensions/listctrls.py b/src/diffpy/pdfgui/gui/wxextensions/listctrls.py index 0d7ef8a3..d08a8cde 100644 --- a/src/diffpy/pdfgui/gui/wxextensions/listctrls.py +++ b/src/diffpy/pdfgui/gui/wxextensions/listctrls.py @@ -12,7 +12,6 @@ # See LICENSE.txt for license information. # ############################################################################## - """This module contains custom wxListCtrl subclasses. AutoWidthListCtrl - A wxListCtrl object that automatically adjusts the width of its columns. @@ -30,7 +29,7 @@ class AutoWidthListCtrl(wx12.ListCtrl, listmix.ListCtrlAutoWidthMixin): - """wxListCtrl subclass that automatically adjusts its column width.""" + """WxListCtrl subclass that automatically adjusts its column width.""" def __init__(self, parent, ID, pos=wx.DefaultPosition, size=wx.DefaultSize, style=0, *args, **kwargs): wx12.ListCtrl.__init__(self, parent, ID, pos, size, style, *args, **kwargs) @@ -67,13 +66,14 @@ class ColumnSortListCtrl(AutoWidthListCtrl, listmix.ColumnSorterMixin): """AutoWidthListCtrl subclass that sorts its columns when the column header is pressed. - This ListCtrl requires an itemDataMap member dictionary to be initialized - before the sorting capabilities can be realized. This dictionary simply references - the ListCtrl's entries by a unique number. This number must be stored as the - ItemData (with SetItemData) of the entry. The member data must be in the - form of a tuple, where the tuple has a number of entries as the ListCtrl has - columns. The sorting routine sorts the items in the ListCtrl by the entries - in this tuple. + This ListCtrl requires an itemDataMap member dictionary to be + initialized before the sorting capabilities can be realized. This + dictionary simply references the ListCtrl's entries by a unique + number. This number must be stored as the ItemData (with + SetItemData) of the entry. The member data must be in the form of a + tuple, where the tuple has a number of entries as the ListCtrl has + columns. The sorting routine sorts the items in the ListCtrl by the + entries in this tuple. """ def __init__(self, parent, ID, pos=wx.DefaultPosition, size=wx.DefaultSize, style=0, *args, **kwargs): @@ -96,10 +96,11 @@ def initializeSorter(self): def makeIDM(self): """This method automatically sets up the itemDataMap. - The itemDataMap gets filled with the current ListCtrl entries. The - itemDataMap does not update automatically when the list is changed. To - update the itemDataMap this method must be called again. - initializeSorter should be called after a call to this method. + The itemDataMap gets filled with the current ListCtrl entries. + The itemDataMap does not update automatically when the list is + changed. To update the itemDataMap this method must be called + again. initializeSorter should be called after a call to this + method. """ numcol = self.GetColumnCount() numrow = self.GetItemCount() diff --git a/src/diffpy/pdfgui/gui/wxextensions/paneldialog.py b/src/diffpy/pdfgui/gui/wxextensions/paneldialog.py index 2106c15f..64645e94 100644 --- a/src/diffpy/pdfgui/gui/wxextensions/paneldialog.py +++ b/src/diffpy/pdfgui/gui/wxextensions/paneldialog.py @@ -14,19 +14,19 @@ # See LICENSE.txt for license information. # ############################################################################## - """This module contains the PanelDialog class, a simple class that turns any -panel into a dialog. -""" +panel into a dialog.""" import wx class PanelDialog(wx.Dialog): - """This class will turn any panel into a dialog. Using this makes for - quicker development and encourages the developer to design a gui as a - collection of panels, instead of a monolithic mega-panel. + """This class will turn any panel into a dialog. + + Using this makes for quicker development and encourages the + developer to design a gui as a collection of panels, instead of a + monolithic mega-panel. """ def __init__(self, *args, **kwds): @@ -38,11 +38,10 @@ def __init__(self, *args, **kwds): Unless specified, style is automatically set as wx.DEFAULT_DIALOG_STYLE|wx.RESIZE_BORDER - Creating a PanelDialog requires three steps. - 1) Create the PanelDialog. - 2) Create the Panel, with the new PanelDialog as the parent. - 3) Call the setPanel method of the PanelDialog with the new Panel as the - the argument. + Creating a PanelDialog requires three steps. 1) Create the + PanelDialog. 2) Create the Panel, with the new PanelDialog as + the parent. 3) Call the setPanel method of the PanelDialog with + the new Panel as the the argument. """ if not hasattr(kwds, "style"): kwds["style"] = wx.DEFAULT_DIALOG_STYLE | wx.RESIZE_BORDER diff --git a/src/diffpy/pdfgui/gui/wxextensions/textctrlutils.py b/src/diffpy/pdfgui/gui/wxextensions/textctrlutils.py index 4820cb8f..35466d67 100644 --- a/src/diffpy/pdfgui/gui/wxextensions/textctrlutils.py +++ b/src/diffpy/pdfgui/gui/wxextensions/textctrlutils.py @@ -14,7 +14,6 @@ # See LICENSE.txt for license information. # ############################################################################## - """This module contains utilities that can be used with wxTextCtrls.""" diff --git a/src/diffpy/pdfgui/gui/wxextensions/validators.py b/src/diffpy/pdfgui/gui/wxextensions/validators.py index dd99d7cc..8f39454f 100644 --- a/src/diffpy/pdfgui/gui/wxextensions/validators.py +++ b/src/diffpy/pdfgui/gui/wxextensions/validators.py @@ -28,10 +28,11 @@ class TextValidator(wx.Validator): - """This validator is designed to check text input for wxTextCtrls. (It might - have uses in other widgets.) It can validate for letters only, digits only, - floats only, and can allow for a negative at the beginning of a digit string - or a negative float. + """This validator is designed to check text input for wxTextCtrls. + + (It might have uses in other widgets.) It can validate for letters + only, digits only, floats only, and can allow for a negative at the + beginning of a digit string or a negative float. """ def __init__(self, flag=DIGIT_ONLY, allowNeg=False): diff --git a/src/diffpy/pdfgui/gui/wxextensions/wx12.py b/src/diffpy/pdfgui/gui/wxextensions/wx12.py index 45552de0..9560d2d0 100644 --- a/src/diffpy/pdfgui/gui/wxextensions/wx12.py +++ b/src/diffpy/pdfgui/gui/wxextensions/wx12.py @@ -12,9 +12,7 @@ # See LICENSE.txt for license information. # ############################################################################## - -"""\ -Support for WX4-like methods and functions for WX3. +"""Support for WX4-like methods and functions for WX3. Notes ----- diff --git a/src/diffpy/pdfgui/tui.py b/src/diffpy/pdfgui/tui.py index a75933ea..d3404c96 100644 --- a/src/diffpy/pdfgui/tui.py +++ b/src/diffpy/pdfgui/tui.py @@ -12,7 +12,6 @@ # See LICENSE.txt for license information. # ############################################################################## - """Text user interface - utilities for extracting data from project files. """ diff --git a/src/diffpy/pdfgui/utils.py b/src/diffpy/pdfgui/utils.py index e53a4c68..fdced9bf 100644 --- a/src/diffpy/pdfgui/utils.py +++ b/src/diffpy/pdfgui/utils.py @@ -12,7 +12,6 @@ # See LICENSE.txt for license information. # ############################################################################## - """Small shared routines: numericStringSort -- sort list of strings according to numeric value safeCPickleDumps -- same as pickle.dumps, but safe for NaN and Inf @@ -20,9 +19,9 @@ def numericStringSort(lst): - """Sort list of strings inplace according to general numeric value. - Each string gets split to string and integer segments to create keys - for comparison. Signs, decimal points and exponents are ignored. + """Sort list of strings inplace according to general numeric value. Each + string gets split to string and integer segments to create keys for + comparison. Signs, decimal points and exponents are ignored. lst -- sorted list of strings diff --git a/src/diffpy/pdfgui/version.py b/src/diffpy/pdfgui/version.py index b1181880..47c1ed6e 100644 --- a/src/diffpy/pdfgui/version.py +++ b/src/diffpy/pdfgui/version.py @@ -12,7 +12,6 @@ # See LICENSE.rst for license information. # ############################################################################## - """Definition of __version__.""" # We do not use the other three variables, but can be added back if needed. diff --git a/tests/test_aboutdialog.py b/tests/test_aboutdialog.py index 547821a3..b66859e7 100644 --- a/tests/test_aboutdialog.py +++ b/tests/test_aboutdialog.py @@ -12,10 +12,7 @@ # See LICENSE.txt for license information. # ############################################################################## - -""" -Unit tests for class DialogAbout -""" +"""Unit tests for class DialogAbout.""" import unittest diff --git a/tests/test_calculation.py b/tests/test_calculation.py index ac6d354e..7bcd9d82 100644 --- a/tests/test_calculation.py +++ b/tests/test_calculation.py @@ -12,9 +12,7 @@ # See LICENSE.txt for license information. # ############################################################################## - -"""Unit tests for calculation.py -""" +"""Unit tests for calculation.py.""" import unittest @@ -43,7 +41,7 @@ def tearDown(self): # return def test_setRGrid(self): - """check Calculation.setRGrid()""" + """Check Calculation.setRGrid()""" # helper function def rgriddata(calc): diff --git a/tests/test_constraint.py b/tests/test_constraint.py index e42a4663..dfff965d 100644 --- a/tests/test_constraint.py +++ b/tests/test_constraint.py @@ -12,9 +12,7 @@ # See LICENSE.txt for license information. # ############################################################################## - -"""Unit tests for constraint.py -""" +"""Unit tests for constraint.py.""" import unittest @@ -25,14 +23,14 @@ ############################################################################## class TestConstraint(unittest.TestCase): - """test methods of TestConstraint""" + """Test methods of TestConstraint.""" def setUp(self): self.c = Constraint("@1") return def test___init__(self): - """check Constraint.__init__()""" + """Check Constraint.__init__()""" self.assertTrue(1 in self.c.parguess) self.assertEqual(1, len(self.c.parguess)) c1 = Constraint("2*@2 + 3.0", 13.0) @@ -41,14 +39,14 @@ def test___init__(self): return def test_guess(self): - """check Constraint.guess()""" + """Check Constraint.guess()""" self.c.guess(9) self.assertEqual(1, len(self.c.parguess)) self.assertEqual(9, self.c.parguess[1]) return def test___setattr__(self): - """check Constraint.__setattr__()""" + """Check Constraint.__setattr__()""" self.c.guess(9) self.c.formula = "9*@7 +18" self.assertEqual(1, len(self.c.parguess)) @@ -60,7 +58,7 @@ def test___setattr__(self): return def test_evalFormula(self): - """check Constraint.evalFormula()""" + """Check Constraint.evalFormula()""" value = self.c.evalFormula({1: 5.0}) self.assertEqual(5.0, value) self.c.formula = "sin(@3)" diff --git a/tests/test_datasetpanels.py b/tests/test_datasetpanels.py index ae83979b..5343a4e1 100644 --- a/tests/test_datasetpanels.py +++ b/tests/test_datasetpanels.py @@ -12,10 +12,7 @@ # See LICENSE.txt for license information. # ############################################################################## - -""" -Unit tests for DataSet panels. -""" +"""Unit tests for DataSet panels.""" import unittest diff --git a/tests/test_dopingseriespanel.py b/tests/test_dopingseriespanel.py index 5dd06404..325a718d 100644 --- a/tests/test_dopingseriespanel.py +++ b/tests/test_dopingseriespanel.py @@ -12,10 +12,7 @@ # See LICENSE.txt for license information. # ############################################################################## - -""" -Unit tests for the DopingSeriesPanel class. -""" +"""Unit tests for the DopingSeriesPanel class.""" import unittest diff --git a/tests/test_extendedplotframe.py b/tests/test_extendedplotframe.py index 4c7830bc..dbe17735 100644 --- a/tests/test_extendedplotframe.py +++ b/tests/test_extendedplotframe.py @@ -12,10 +12,7 @@ # See LICENSE.txt for license information. # ############################################################################## - -""" -Unit tests for the ExtendedPlotFrame class. -""" +"""Unit tests for the ExtendedPlotFrame class.""" import unittest diff --git a/tests/test_fitdataset.py b/tests/test_fitdataset.py index 994402cc..7ec0d1ff 100644 --- a/tests/test_fitdataset.py +++ b/tests/test_fitdataset.py @@ -12,9 +12,7 @@ # See LICENSE.txt for license information. # ############################################################################## - -"""Unit tests for fitdataset.py -""" +"""Unit tests for fitdataset.py.""" import unittest @@ -36,7 +34,7 @@ def tearDown(self): return def test_grid_interpolation(self): - """check grid_interpolation()""" + """Check grid_interpolation()""" x0 = numpy.arange(-5, 5, 0.25) y0 = numpy.sin(x0) x1 = [-6, x0[0], -0.2, x0[-1], 37] @@ -189,7 +187,7 @@ class TestFitDataSet(unittest.TestCase): # return def test__resampledPDFDataSet(self): - """check FitDataSet._resampledPDFDataSet()""" + """Check FitDataSet._resampledPDFDataSet()""" fNi_data = datafile("Ni_2-8.chi.gr") fds = FitDataSet("Ni") fds.read(fNi_data) diff --git a/tests/test_fitstructure.py b/tests/test_fitstructure.py index 090ed876..c49f93f4 100644 --- a/tests/test_fitstructure.py +++ b/tests/test_fitstructure.py @@ -1,7 +1,6 @@ #!/usr/bin/env python -"""Unit tests for class FitStructure -""" +"""Unit tests for class FitStructure.""" import unittest @@ -26,7 +25,7 @@ def tearDown(self): return def test___init__(self): - """check FitStructure.__init__()""" + """Check FitStructure.__init__()""" stru = self.stru self.assertEqual("noname", stru.name) self.assertEqual("all-all", stru.selected_pairs) @@ -48,14 +47,14 @@ def test___init__(self): # return def test___getattr__(self): - """check FitStructure.__getattr__()""" + """Check FitStructure.__getattr__()""" stru = self.stru self.assertTrue(stru is stru.initial) self.assertRaises(AttributeError, eval, "stru.notdefined", locals()) return def test__getStrId(self): - """check FitStructure._getStrId()""" + """Check FitStructure._getStrId()""" stru = self.stru self.assertEqual("p_noname", stru._getStrId()) return @@ -71,7 +70,7 @@ def test__getStrId(self): # return def test_findParameters(self): - """check FitStructure.findParameters()""" + """Check FitStructure.findParameters()""" stru = self.stru stru.read(datafile("Ni.stru"), format="pdffit") for a in stru.initial: @@ -87,7 +86,7 @@ def test_findParameters(self): return def test_applyParameters(self): - """check FitStructure.applyParameters()""" + """Check FitStructure.applyParameters()""" stru = self.stru stru.read(datafile("Ni.stru"), format="pdffit") for a in stru.initial: @@ -108,7 +107,7 @@ def test_applyParameters(self): return def test_changeParameterIndex(self): - """check FitStructure.changeParameterIndex()""" + """Check FitStructure.changeParameterIndex()""" stru = self.stru stru.constraints["pscale"] = Constraint("@7+3") stru.changeParameterIndex(7, 13) @@ -129,7 +128,7 @@ def test_changeParameterIndex(self): # return def test_insertAtoms(self): - """check FitStructure.insertAtoms()""" + """Check FitStructure.insertAtoms()""" from diffpy.structure import Atom stru = self.stru @@ -145,7 +144,7 @@ def test_insertAtoms(self): return def test_deleteAtoms(self): - """check FitStructure.deleteAtoms()""" + """Check FitStructure.deleteAtoms()""" stru = self.stru stru.read(datafile("Ni.stru"), format="pdffit") cns = Constraint("@1") @@ -208,7 +207,7 @@ def test_deleteAtoms(self): # return def test_getPairSelectionFlags(self): - """check FitStructure.getPairSelectionFlags()""" + """Check FitStructure.getPairSelectionFlags()""" cdse = self.stru cdse.read(datafile("CdSe_bulk_wur.stru"), format="pdffit") self.assertEqual("all-all", cdse.getSelectedPairs()) @@ -244,7 +243,7 @@ def test_getPairSelectionFlags(self): # return def test_copy(self): - """check FitStructure.copy()""" + """Check FitStructure.copy()""" stru2 = self.stru.copy() self.assertEqual("noname", stru2.name) stru3 = Structure() diff --git a/tests/test_insertrowsdialog.py b/tests/test_insertrowsdialog.py index 7879582c..c0a00f2e 100644 --- a/tests/test_insertrowsdialog.py +++ b/tests/test_insertrowsdialog.py @@ -12,10 +12,7 @@ # See LICENSE.txt for license information. # ############################################################################## - -""" -Unit tests for class InsertRowsDialog -""" +"""Unit tests for class InsertRowsDialog.""" import unittest diff --git a/tests/test_loadproject.py b/tests/test_loadproject.py index ac1f0443..3cc965d9 100644 --- a/tests/test_loadproject.py +++ b/tests/test_loadproject.py @@ -12,9 +12,7 @@ # See LICENSE.txt for license information. # ############################################################################## - -"""Unit tests for tui.py -""" +"""Unit tests for tui.py.""" import unittest @@ -49,13 +47,13 @@ def tearDown(self): return def test___init__(self): - """check LoadProject.__init__()""" + """Check LoadProject.__init__()""" self.assertEqual(1, len(self.prj_ni.getFits())) self.assertRaises(ControlFileError, LoadProject, "does/not/exist.ddp") return def test_getFits(self): - """check LoadProject.getFits()""" + """Check LoadProject.getFits()""" lcmofits = self.prj_lcmo.getFits() lcmofullfits = self.prj_lcmo_full.getFits() self.assertEqual(1, len(lcmofits)) @@ -66,7 +64,7 @@ def test_getFits(self): return def test_getDataSets(self): - """check LoadProject.getDataSets()""" + """Check LoadProject.getDataSets()""" lcmofullfits = self.prj_lcmo_full.getFits() datasets = self.prj_lcmo_full.getDataSets() self.assertEqual(10, len(datasets)) @@ -77,7 +75,7 @@ def test_getDataSets(self): return def test_getPhases(self): - """check LoadProject.getPhases()""" + """Check LoadProject.getPhases()""" lcmofullfits = self.prj_lcmo_full.getFits() phases = self.prj_lcmo_full.getPhases() self.assertAlmostEqual(5.53884, phases[0].refined.lattice.a, 4) @@ -88,7 +86,7 @@ def test_getPhases(self): return def test_getTemperatures(self): - """check LoadProject.getTemperatures()""" + """Check LoadProject.getTemperatures()""" temps = self.prj_lcmo_full.getTemperatures() self.assertEqual(10, len(temps)) self.assertEqual(300, temps[0]) @@ -99,7 +97,7 @@ def test_getTemperatures(self): return def test_getDopings(self): - """check LoadProject.getDopings()""" + """Check LoadProject.getDopings()""" dopings = self.prj_lcmo_full.getDopings() self.assertEqual(10 * [None], dopings) datasets3 = self.prj_lcmo_full.getDataSets()[:3] diff --git a/tests/test_mainframe.py b/tests/test_mainframe.py index 3a177a1f..0a2f63ed 100644 --- a/tests/test_mainframe.py +++ b/tests/test_mainframe.py @@ -12,10 +12,7 @@ # See LICENSE.txt for license information. # ############################################################################## - -""" -Unit tests for the MainFrame class. -""" +"""Unit tests for the MainFrame class.""" import unittest diff --git a/tests/test_parameter.py b/tests/test_parameter.py index b0161a9f..f711ffce 100644 --- a/tests/test_parameter.py +++ b/tests/test_parameter.py @@ -12,10 +12,7 @@ # See LICENSE.txt for license information. # ############################################################################## - -""" -Unit tests for the Parameter class. -""" +"""Unit tests for the Parameter class.""" import unittest diff --git a/tests/test_parameterspanel.py b/tests/test_parameterspanel.py index ddb9a81b..3f95decc 100644 --- a/tests/test_parameterspanel.py +++ b/tests/test_parameterspanel.py @@ -12,10 +12,7 @@ # See LICENSE.txt for license information. # ############################################################################## - -""" -Unit tests for ParametersPanel class -""" +"""Unit tests for ParametersPanel class.""" import unittest diff --git a/tests/test_pdfdataset.py b/tests/test_pdfdataset.py index be5fe080..0b268e8c 100644 --- a/tests/test_pdfdataset.py +++ b/tests/test_pdfdataset.py @@ -12,9 +12,7 @@ # See LICENSE.txt for license information. # ############################################################################## - -"""Unit tests for pdfdataset.py -""" +"""Unit tests for pdfdataset.py.""" import unittest @@ -55,7 +53,7 @@ def tearDown(self): # return # def test_read(self): - """check PDFDataSet.read()""" + """Check PDFDataSet.read()""" # neutron data ------------------------------------------------- fn_550K = datafile("550K.gr") self.pdfds.read(fn_550K) @@ -83,7 +81,7 @@ def test_read(self): return def test_readStr(self): - """check PDFDataSet.readStr()""" + """Check PDFDataSet.readStr()""" # read Ni xray data, but invalidate the last dGobs fx_Ni = datafile("Ni_2-8.chi.gr") with open(fx_Ni) as fp: diff --git a/tests/test_pdfguicontrol.py b/tests/test_pdfguicontrol.py index 737d5c05..fbd656c9 100644 --- a/tests/test_pdfguicontrol.py +++ b/tests/test_pdfguicontrol.py @@ -12,9 +12,7 @@ # See LICENSE.txt for license information. # ############################################################################## - -"""Unit tests for pdfgui.control.pdfguicontrol.py -""" +"""Unit tests for pdfgui.control.pdfguicontrol.py.""" import unittest @@ -25,7 +23,7 @@ class TestPDFGuiControl(unittest.TestCase): - """test methods of PDFGuiControl""" + """Test methods of PDFGuiControl.""" def setUp(self): self.control = PDFGuiControl() diff --git a/tests/test_pdfstructure.py b/tests/test_pdfstructure.py index 2753328d..cf9e2703 100644 --- a/tests/test_pdfstructure.py +++ b/tests/test_pdfstructure.py @@ -1,7 +1,6 @@ #!/usr/bin/env python -"""Unit tests for class PDFStructure -""" +"""Unit tests for class PDFStructure.""" import unittest @@ -23,19 +22,19 @@ def tearDown(self): return def test___init__(self): - """check PDFStructure.__init__()""" + """Check PDFStructure.__init__()""" self.assertEqual("noname", self.stru.name) return def test_read(self): - """check PDFStructure.read()""" + """Check PDFStructure.read()""" stru = self.stru notastructurefile = datafile("300K.gr") self.assertRaises(ControlFileError, stru.read, notastructurefile, format="pdffit") return def test_copy(self): - """check PDFStructure.copy()""" + """Check PDFStructure.copy()""" stru2 = self.stru.copy() self.assertEqual("noname", stru2.name) self.assertEqual(self.stru.pdffit, stru2.pdffit) @@ -43,7 +42,7 @@ def test_copy(self): return def test_setvar(self): - """check PDFStructure.setvar()""" + """Check PDFStructure.setvar()""" stru = self.stru stru.addNewAtom("C", [0, 0, 0], anisotropy=True) stru.setvar("pscale", 1.5) @@ -77,7 +76,7 @@ def test_setvar(self): return def test_getvar(self): - """check PDFStructure.getvar()""" + """Check PDFStructure.getvar()""" from diffpy.structure import Atom stru = self.stru diff --git a/tests/test_phaseconfigurepanel.py b/tests/test_phaseconfigurepanel.py index aae1a27d..eec00bdd 100644 --- a/tests/test_phaseconfigurepanel.py +++ b/tests/test_phaseconfigurepanel.py @@ -12,10 +12,7 @@ # See LICENSE.txt for license information. # ############################################################################## - -""" -Unit tests for PhaseConfigurePanel class. -""" +"""Unit tests for PhaseConfigurePanel class.""" import unittest diff --git a/tests/test_showphasenotebookpanel.py b/tests/test_showphasenotebookpanel.py index 5fec5d5e..93db6f8f 100644 --- a/tests/test_showphasenotebookpanel.py +++ b/tests/test_showphasenotebookpanel.py @@ -12,9 +12,7 @@ # See LICENSE.txt for license information. # ############################################################################## - -"""Display the PhaseNotebookPanel. -""" +"""Display the PhaseNotebookPanel.""" import wx @@ -51,7 +49,7 @@ def dummy_true(self, *args, **kwds): return True def test(self): - """Testing code goes here""" + """Testing code goes here.""" project = LoadProject(datafile("lcmo.ddp")) fstru = project.getPhases()[0] self.window.configuration = fstru diff --git a/tests/test_structureviewer.py b/tests/test_structureviewer.py index 02602087..8421e046 100644 --- a/tests/test_structureviewer.py +++ b/tests/test_structureviewer.py @@ -1,7 +1,6 @@ #!/usr/bin/env python -"""Unit tests for diffpy.pdfgui.control.structureviewer -""" +"""Unit tests for diffpy.pdfgui.control.structureviewer.""" import os @@ -16,7 +15,7 @@ ############################################################################## class TestRoutines(unittest.TestCase): def test_getStructureViewer(self): - """check getStructureViewer() returns a singleton.""" + """Check getStructureViewer() returns a singleton.""" sv0 = getStructureViewer() uid0 = id(sv0) del sv0 @@ -38,13 +37,13 @@ def tearDown(self): return def test___init__(self): - """check StructureViewer.__init__()""" + """Check StructureViewer.__init__()""" sv = StructureViewer() self.assertEqual("%s", sv.argstr) return def test_getConfig(self): - """check StructureViewer.getConfig()""" + """Check StructureViewer.getConfig()""" sv = StructureViewer() self.assertEqual("%s", sv.getConfig()["argstr"]) sv.argstr = "foooo" @@ -52,7 +51,7 @@ def test_getConfig(self): return def test_setConfig(self): - """check StructureViewer.setConfig()""" + """Check StructureViewer.setConfig()""" sv = StructureViewer() cfg0 = sv.getConfig() sv.setConfig({"asdf": 7}) @@ -62,7 +61,7 @@ def test_setConfig(self): return def test_plot(self): - """check StructureViewer.plot()""" + """Check StructureViewer.plot()""" from diffpy.pdfgui.control.fitstructure import FitStructure sv = StructureViewer() @@ -81,7 +80,7 @@ def test_plot(self): return def test___del__(self): - """check StructureViewer.__del__()""" + """Check StructureViewer.__del__()""" import gc from diffpy.pdfgui.control.fitstructure import FitStructure diff --git a/tests/test_temperatureseriespanel.py b/tests/test_temperatureseriespanel.py index 02ae7897..dd02acfb 100644 --- a/tests/test_temperatureseriespanel.py +++ b/tests/test_temperatureseriespanel.py @@ -12,10 +12,7 @@ # See LICENSE.txt for license information. # ############################################################################## - -""" -Unit tests for the TemperatureSeriesPanel class. -""" +"""Unit tests for the TemperatureSeriesPanel class.""" import unittest diff --git a/tests/test_version.py b/tests/test_version.py index f7b12e23..d4519637 100644 --- a/tests/test_version.py +++ b/tests/test_version.py @@ -1,10 +1,10 @@ -"""Unit tests for __version__.py -""" +"""Unit tests for __version__.py.""" import diffpy.pdfgui def test_package_version(): - """Ensure the package version is defined and not set to the initial placeholder.""" + """Ensure the package version is defined and not set to the initial + placeholder.""" assert hasattr(diffpy.pdfgui, "__version__") assert diffpy.pdfgui.__version__ != "0.0.0" diff --git a/tests/testutils.py b/tests/testutils.py index 6a887686..4b810805 100644 --- a/tests/testutils.py +++ b/tests/testutils.py @@ -12,9 +12,7 @@ # See LICENSE.txt for license information. # ############################################################################## - -"""Helper routines for running other unit tests. -""" +"""Helper routines for running other unit tests.""" import os from contextlib import contextmanager @@ -103,7 +101,7 @@ def tooltiptext(widget): def clickcell(grid, leftright, row, col, **kw): - """Simulate left or right mouse click over wx.grid.Grid + """Simulate left or right mouse click over wx.grid.Grid. Parameters ---------- From 1cb189096fdf3351a767d2997685812626e8c67d Mon Sep 17 00:00:00 2001 From: Tieqiong <123656525+Tieqiong@users.noreply.github.com> Date: Tue, 14 Jan 2025 09:27:22 -0500 Subject: [PATCH 041/102] docs: correct manual link (#249) * docs: correct manual link * [pre-commit.ci] auto fixes from pre-commit hooks --------- Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com> --- news/doctab.rst | 23 +++++++++++++++++++++++ src/diffpy/pdfgui/gui/mainframe.py | 4 +--- src/diffpy/pdfgui/gui/pdfguiglobals.py | 2 +- 3 files changed, 25 insertions(+), 4 deletions(-) create mode 100644 news/doctab.rst diff --git a/news/doctab.rst b/news/doctab.rst new file mode 100644 index 00000000..fec2f635 --- /dev/null +++ b/news/doctab.rst @@ -0,0 +1,23 @@ +**Added:** + +* + +**Changed:** + +* Changed the removed local manual link to the online page. + +**Deprecated:** + +* + +**Removed:** + +* + +**Fixed:** + +* + +**Security:** + +* diff --git a/src/diffpy/pdfgui/gui/mainframe.py b/src/diffpy/pdfgui/gui/mainframe.py index 16ed9551..6bbd2676 100644 --- a/src/diffpy/pdfgui/gui/mainframe.py +++ b/src/diffpy/pdfgui/gui/mainframe.py @@ -2528,10 +2528,8 @@ def onSaveCalc(self, event): def onDocumentation(self, event): """Show information about the documentation.""" import webbrowser - from urllib.request import pathname2url - url = "file://" + pathname2url(docMainFile) - webbrowser.open(url) + webbrowser.open(docMainFile) return # MISC INTERACTION ITEMS diff --git a/src/diffpy/pdfgui/gui/pdfguiglobals.py b/src/diffpy/pdfgui/gui/pdfguiglobals.py index 573a5c0c..cae1fa74 100644 --- a/src/diffpy/pdfgui/gui/pdfguiglobals.py +++ b/src/diffpy/pdfgui/gui/pdfguiglobals.py @@ -54,7 +54,7 @@ APPDATADIR = os.path.abspath(APPDATADIR) # Location of the HTML manual -docMainFile = os.path.join(APPDATADIR, "doc/manual/pdfgui.html") +docMainFile = "https://diffpy.github.io/diffpy.pdfgui/manual.html" del _upbasedir del _development_mode From 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a/doc/source/images/originals/fig4-02.png b/doc/manual/images/originals/fig4-02.png similarity index 100% rename from doc/source/images/originals/fig4-02.png rename to doc/manual/images/originals/fig4-02.png diff --git a/doc/manual/html/pdfgui.html b/doc/manual/pdfgui.html similarity index 99% rename from doc/manual/html/pdfgui.html rename to doc/manual/pdfgui.html index 8d7eaacd..50c9c499 100644 --- a/doc/manual/html/pdfgui.html +++ b/doc/manual/pdfgui.html @@ -1793,7 +1793,7 @@

- images/fig2-01 + images/fig2-01

- images/fig2-02 + images/fig2-02

- images/fig2-03 + images/fig2-03

Figure 2.3: Adjusting data set related configuration. @@ -1914,7 +1914,7 @@

- images/fig2-04 + images/fig2-04

- images/fig2-05 + images/fig2-05

- images/fig2-06 + images/fig2-06

Figure 2.6: Reviewing the fit parameters and conditions. @@ -1993,7 +1993,7 @@

- images/fig2-07 + images/fig2-07

- images/fig2-08 + images/fig2-08

- images/fig2-09 + images/fig2-09

- images/fig2-10 + images/fig2-10

- images/fig2-11 + images/fig2-11

3.1 Building structure model using crystal symmetry

- images/fig3-01 + images/fig3-01

3.1 Building structure model using crystal symmetry

- images/fig3-02 + images/fig3-02

3.2 Calculating PDF from a structure

- images/fig3-03 + images/fig3-03

3.3.1 Multistage fitting

- images/fig3-04 + images/fig3-04

3.3.2 Sequential fitting of incremental r-series

- images/fig3-05 + images/fig3-05

3.3.3 Sequential fitting of temperature series

- images/fig3-06 + images/fig3-06

3.3.3 Sequential fitting of temperature series

- images/fig3-07 + images/fig3-07

3.3.4 Sequential fitting of doping series

- images/fig3-08 + images/fig3-08

3.3.4 Sequential fitting of doping series

- images/fig3-09 + images/fig3-09

To learn more about the tui module and about the objects and functions that it returns, please see the API documentation for diffpy.pdfgui at - http://docs.danse.us/diffraction/diffpy.pdfgui/https://diffpy.github.io/diffpy.pdfgui.

@@ -3342,7 +3342,7 @@

3.4 Nanoparticle structure

- images/fig3-10 + images/fig3-10

4.1 PDF plotting

- images/fig4-01 + images/fig4-01

4.2 Displaying the structure

- images/fig4-02 + images/fig4-02

Renamed variables applied when equal to zero. The Gaussian envelope is of the form

- images/eq-01.png + images/eq-01.png

@@ -4366,9 +4366,7 @@

5.4 PDF peak width

the first peak(s) in the observed PDF. PDFfit2 provides three different correction terms for the PDF peak width. The final width is given by

-

- images/eq-02.png -

+

images/eq-02.png

Here the primed sigma is the peak width without correlation, which is computed from the anisotropic displacement parameters. The first two terms diff --git a/doc/manual/pdfgui.texinfo b/doc/manual/pdfgui.texinfo index 8c79bbe7..14bd3834 100644 --- a/doc/manual/pdfgui.texinfo +++ b/doc/manual/pdfgui.texinfo @@ -1446,7 +1446,7 @@ the comments in the script for detailed explanation. To learn more about the tui module and about the objects and functions that it returns, please see the API documentation for diffpy.pdfgui at -@url{http://docs.danse.us/diffraction/diffpy.pdfgui/}. +@url{https://diffpy.github.io/diffpy.pdfgui}. Feel free to ask at the @url{https://groups.google.com/d/forum/diffpy-users, diffpy-users} diff --git a/doc/source/conf.py b/doc/source/conf.py index cc57882a..e4d1788a 100644 --- a/doc/source/conf.py +++ b/doc/source/conf.py @@ -158,7 +158,7 @@ # Add any extra paths that contain custom files (such as robots.txt or # .htaccess) here, relative to this directory. These files are copied # directly to the root of the documentation. -# html_extra_path = [] +html_extra_path = ["../manual"] # If not '', a 'Last updated on:' timestamp is inserted at every page bottom, # using the given strftime format. diff --git a/doc/source/manual.rst b/doc/source/manual.rst index 9667d818..158bda6e 100644 --- a/doc/source/manual.rst +++ b/doc/source/manual.rst @@ -13,4 +13,4 @@ Resources used - :download:`Nanoparticle structure ` .. raw:: html - :file: ../manual/html/pdfgui.html + :file: ../manual/pdfgui.html diff --git a/news/html.rst b/news/html.rst new file mode 100644 index 00000000..176aaf08 --- /dev/null +++ b/news/html.rst @@ -0,0 +1,23 @@ +**Added:** + +* + +**Changed:** + +* + +**Deprecated:** + +* + +**Removed:** + +* + +**Fixed:** + +* Fixed online manual not showing images. + +**Security:** + +* From bf4873cefaa179aa8bc05985f7f4b5af5ebd12e9 Mon Sep 17 00:00:00 2001 From: Tieqiong <123656525+Tieqiong@users.noreply.github.com> Date: Thu, 16 Jan 2025 06:47:20 -0500 Subject: [PATCH 043/102] fix: buggy test click button url (#255) --- news/fixwin.rst | 23 +++++++++++++++++++++++ tests/testutils.py | 11 ++++------- 2 files changed, 27 insertions(+), 7 deletions(-) create mode 100644 news/fixwin.rst diff --git a/news/fixwin.rst b/news/fixwin.rst new file mode 100644 index 00000000..a89da426 --- /dev/null +++ b/news/fixwin.rst @@ -0,0 +1,23 @@ +**Added:** + +* no news: fix the buggy test + +**Changed:** + +* + +**Deprecated:** + +* + +**Removed:** + +* + +**Fixed:** + +* + +**Security:** + +* diff --git a/tests/testutils.py b/tests/testutils.py index 4b810805..06cedbd6 100644 --- a/tests/testutils.py +++ b/tests/testutils.py @@ -35,20 +35,17 @@ def overridewebbrowser(fnc_open): "Temporarily replace `webbrowser.open` with given function." import webbrowser - controller = webbrowser.get() - save_open = controller.open + save_open = webbrowser.open def open_override(url, new=0, autoraise=True): fnc_open(url) return True - controller.open = open_override + webbrowser.open = open_override try: - yield save_open + yield finally: - del controller.open - assert controller.open == save_open - pass + webbrowser.open = save_open @contextmanager From c4469699fd72c8c6c604ef0df7740ec23ffed57a Mon Sep 17 00:00:00 2001 From: Caden Myers <158210249+cadenmyers13@users.noreply.github.com> Date: Thu, 16 Jan 2025 20:35:24 -0500 Subject: [PATCH 044/102] style: change background color to match system (#243) * change background color to match system * news * Comply with dataset config panels * remove comment --- news/textbox-color.rst | 23 ++++++++++++++++++++ src/diffpy/pdfgui/gui/phaseconfigurepanel.py | 4 ++-- 2 files changed, 25 insertions(+), 2 deletions(-) create mode 100644 news/textbox-color.rst diff --git a/news/textbox-color.rst b/news/textbox-color.rst new file mode 100644 index 00000000..d8c98f14 --- /dev/null +++ b/news/textbox-color.rst @@ -0,0 +1,23 @@ +**Added:** + +* + +**Changed:** + +* + +**Deprecated:** + +* + +**Removed:** + +* + +**Fixed:** + +* Change background color to match system settings in `Phase Configuration`. + +**Security:** + +* diff --git a/src/diffpy/pdfgui/gui/phaseconfigurepanel.py b/src/diffpy/pdfgui/gui/phaseconfigurepanel.py index be3e74ce..88e6e3fd 100644 --- a/src/diffpy/pdfgui/gui/phaseconfigurepanel.py +++ b/src/diffpy/pdfgui/gui/phaseconfigurepanel.py @@ -321,6 +321,7 @@ def restrictConstrainedParameters(self): self.setToolTips(tooltips.phasepanel) self.textCtrlA.DefaultStyle.BackgroundColour + txtbg = self.textCtrlScaleFactor.DefaultStyle.BackgroundColour # First the TextCtrls for key, var in self.lConstraintsMap.items(): @@ -332,8 +333,7 @@ def restrictConstrainedParameters(self): tt.SetTip(self.constraints[var].formula) else: textCtrl.SetEditable(True) - # textCtrl.SetBackgroundColour(txtbg) - textCtrl.SetBackgroundColour(wx.WHITE) + textCtrl.SetBackgroundColour(txtbg) # Now the grid rows = self.gridAtoms.GetNumberRows() From b7c5c65ae98ab47043134450aa09890529ab2aaf Mon Sep 17 00:00:00 2001 From: Tieqiong <123656525+Tieqiong@users.noreply.github.com> Date: Sat, 18 Jan 2025 08:29:19 -0500 Subject: [PATCH 045/102] refactor: ending support for WX3 (#259) * refactor: ending support for WX3 * refine news * pcmt --- .../api/diffpy.pdfgui.gui.wxextensions.rst | 8 -- news/wx3.rst | 23 +++++ src/diffpy/pdfgui/gui/extendedplotframe.py | 4 +- src/diffpy/pdfgui/gui/fittree.py | 3 +- src/diffpy/pdfgui/gui/mainframe.py | 90 +++++++++--------- src/diffpy/pdfgui/gui/parameterspanel.py | 7 +- src/diffpy/pdfgui/gui/phaseconfigurepanel.py | 15 ++- .../pdfgui/gui/phaseconstraintspanel.py | 9 +- .../pdfgui/gui/wxextensions/listctrls.py | 12 +-- src/diffpy/pdfgui/gui/wxextensions/wx12.py | 95 ------------------- 10 files changed, 88 insertions(+), 178 deletions(-) create mode 100644 news/wx3.rst delete mode 100644 src/diffpy/pdfgui/gui/wxextensions/wx12.py diff --git a/doc/source/api/diffpy.pdfgui.gui.wxextensions.rst b/doc/source/api/diffpy.pdfgui.gui.wxextensions.rst index eee1258e..75979fa7 100644 --- a/doc/source/api/diffpy.pdfgui.gui.wxextensions.rst +++ b/doc/source/api/diffpy.pdfgui.gui.wxextensions.rst @@ -11,14 +11,6 @@ diffpy.pdfgui.gui.wxextensions package Submodules ---------- -diffpy.pdfgui.gui.wxextensions.wx12 module -^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ - -.. automodule:: diffpy.pdfgui.gui.wxextensions.wx12 - :members: - :undoc-members: - :show-inheritance: - diffpy.pdfgui.gui.wxextensions.listctrls module ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ diff --git a/news/wx3.rst b/news/wx3.rst new file mode 100644 index 00000000..84557478 --- /dev/null +++ b/news/wx3.rst @@ -0,0 +1,23 @@ +**Added:** + +* + +**Changed:** + +* + +**Deprecated:** + +* + +**Removed:** + +* Removed wx3 support that was previously deprecated. + +**Fixed:** + +* + +**Security:** + +* diff --git a/src/diffpy/pdfgui/gui/extendedplotframe.py b/src/diffpy/pdfgui/gui/extendedplotframe.py index a5f1b2cf..cb61e5e6 100644 --- a/src/diffpy/pdfgui/gui/extendedplotframe.py +++ b/src/diffpy/pdfgui/gui/extendedplotframe.py @@ -25,11 +25,10 @@ from matplotlib.font_manager import FontProperties from diffpy.pdfgui.gui.pdfguiglobals import iconpath -from diffpy.pdfgui.gui.wxextensions import wx12 matplotlib.use("WXAgg") -DATA_SAVE_ID = wx12.NewIdRef() +DATA_SAVE_ID = wx.NewIdRef() class ExtendedToolbar(NavToolbar): @@ -40,7 +39,6 @@ class ExtendedToolbar(NavToolbar): def __init__(self, canvas): NavToolbar.__init__(self, canvas) - wx12.patchToolBarMethods(self) # Load customized icon image save_icon_fp = iconpath("exportplotdata.png") save_icon = wx.Bitmap(save_icon_fp) diff --git a/src/diffpy/pdfgui/gui/fittree.py b/src/diffpy/pdfgui/gui/fittree.py index eddfbbb0..1416db92 100644 --- a/src/diffpy/pdfgui/gui/fittree.py +++ b/src/diffpy/pdfgui/gui/fittree.py @@ -30,11 +30,10 @@ from diffpy.pdfgui.control.controlerrors import ControlError from diffpy.pdfgui.control.fitting import Fitting from diffpy.pdfgui.gui.pdfguiglobals import iconpath -from diffpy.pdfgui.gui.wxextensions import wx12 from diffpy.pdfgui.utils import safeCPickleDumps -class FitTree(wx12.TreeCtrl): +class FitTree(wx.TreeCtrl): """TreeCtrl designed to organize pdffit fits. The root of the tree is hidden. Below that there are several levels diff --git a/src/diffpy/pdfgui/gui/mainframe.py b/src/diffpy/pdfgui/gui/mainframe.py index 6bbd2676..79804b06 100644 --- a/src/diffpy/pdfgui/gui/mainframe.py +++ b/src/diffpy/pdfgui/gui/mainframe.py @@ -48,7 +48,6 @@ from diffpy.pdfgui.gui.rseriespanel import RSeriesPanel from diffpy.pdfgui.gui.temperatureseriespanel import TemperatureSeriesPanel from diffpy.pdfgui.gui.welcomepanel import WelcomePanel -from diffpy.pdfgui.gui.wxextensions import wx12 (PDFCustomEvent, EVT_PDFCUSTOM) = wx.lib.newevent.NewEvent() @@ -234,14 +233,14 @@ def __defineLocalIds(self): """ # Functions that modify the tree. # These are used in the fitting right-click menu and the main menu. - self.newFitId = wx12.NewIdRef() # New Fit - self.newCalcId = wx12.NewIdRef() # New Calculation - self.newPhaseId = wx12.NewIdRef() # New Phase - self.newDataId = wx12.NewIdRef() # New Data Set + self.newFitId = wx.NewIdRef() # New Fit + self.newCalcId = wx.NewIdRef() # New Calculation + self.newPhaseId = wx.NewIdRef() # New Phase + self.newDataId = wx.NewIdRef() # New Data Set self.deleteId = wx.ID_DELETE # Delete tree item self.copyId = wx.ID_COPY # Copy a tree item self.pasteId = wx.ID_PASTE # Paste a tree item into tree - self.pasteLinkId = wx12.NewIdRef() # Paste and link a fit node + self.pasteLinkId = wx.NewIdRef() # Paste and link a fit node # Misc. functions, these are exclusive to the main menu. self.newId = wx.ID_NEW # Start a new Project @@ -250,19 +249,19 @@ def __defineLocalIds(self): self.saveId = wx.ID_SAVE # Save the project self.saveAsId = wx.ID_SAVEAS # Save the project as... self.quitId = wx.ID_CLOSE # Quit the program - self.runFitId = wx12.NewIdRef() # Run a fit - self.stopFitId = wx12.NewIdRef() # Stop a fit - self.quickPlotId = wx12.NewIdRef() # Quick plot a fit - self.exportFitPDFId = wx12.NewIdRef() # Save a fit PDF - self.exportFitStruId = wx12.NewIdRef() # Save a fit structure - self.exportNewStruId = wx12.NewIdRef() # Export a 'new' structure - self.plotIStructId = wx12.NewIdRef() # Plot initial structure - self.plotFStructId = wx12.NewIdRef() # Plot final structure - self.printBLId = wx12.NewIdRef() # Print the bond lengths of a structure - self.printBAId = wx12.NewIdRef() # Print the bond angles of a structure - self.exportResId = wx12.NewIdRef() # Save the results file - self.runCalcId = wx12.NewIdRef() # Run a calculation - self.exportCalcPDFId = wx12.NewIdRef() # Save a calculated PDF + self.runFitId = wx.NewIdRef() # Run a fit + self.stopFitId = wx.NewIdRef() # Stop a fit + self.quickPlotId = wx.NewIdRef() # Quick plot a fit + self.exportFitPDFId = wx.NewIdRef() # Save a fit PDF + self.exportFitStruId = wx.NewIdRef() # Save a fit structure + self.exportNewStruId = wx.NewIdRef() # Export a 'new' structure + self.plotIStructId = wx.NewIdRef() # Plot initial structure + self.plotFStructId = wx.NewIdRef() # Plot final structure + self.printBLId = wx.NewIdRef() # Print the bond lengths of a structure + self.printBAId = wx.NewIdRef() # Print the bond angles of a structure + self.exportResId = wx.NewIdRef() # Save the results file + self.runCalcId = wx.NewIdRef() # Run a calculation + self.exportCalcPDFId = wx.NewIdRef() # Save a calculated PDF return def __customProperties(self): @@ -438,12 +437,12 @@ def __setupMainMenu(self): self.SetMenuBar(self.menuBar) # File Menu - self.fileMenu = wx12.Menu() + self.fileMenu = wx.Menu() self.newItem = wx.MenuItem(self.fileMenu, self.newId, "&New Project\tCtrl+n", "", wx.ITEM_NORMAL) self.fileMenu.Append(self.newItem) self.openItem = wx.MenuItem(self.fileMenu, self.openId, "&Open Project\tCtrl+o", "", wx.ITEM_NORMAL) self.fileMenu.Append(self.openItem) - self.recentMenu = wx12.Menu() + self.recentMenu = wx.Menu() msub = self.fileMenu.AppendSubMenu(self.recentMenu, "&Recent Files") self.recentId = msub.Id self.fileMenu.AppendSeparator() @@ -464,7 +463,7 @@ def __setupMainMenu(self): # End File Menu # Edit Menu - self.editMenu = wx12.Menu() + self.editMenu = wx.Menu() self.delItem = wx.MenuItem(self.editMenu, self.deleteId, "&Delete Item(s)\tCtrl+X", "", wx.ITEM_NORMAL) self.editMenu.Append(self.delItem) self.copyItem = wx.MenuItem(self.editMenu, self.copyId, "&Copy Item\tCtrl+C", "", wx.ITEM_NORMAL) @@ -474,33 +473,33 @@ def __setupMainMenu(self): self.pasteLinkItem = wx.MenuItem(self.editMenu, self.pasteLinkId, "Paste &Linked Fit", "", wx.ITEM_NORMAL) self.editMenu.Append(self.pasteLinkItem) self.editMenu.AppendSeparator() - self.prefItem = wx.MenuItem(self.editMenu, wx12.NewIdRef(), "&Preferences", "", wx.ITEM_NORMAL) + self.prefItem = wx.MenuItem(self.editMenu, wx.NewIdRef(), "&Preferences", "", wx.ITEM_NORMAL) self.editMenu.Append(self.prefItem) self.menuBar.Append(self.editMenu, "&Edit") # End Edit Menu # View Menu - self.viewMenu = wx12.Menu() + self.viewMenu = wx.Menu() self.defaultLayoutItem = wx.MenuItem( - self.editMenu, wx12.NewIdRef(), "Default Window Layout", "", wx.ITEM_NORMAL + self.editMenu, wx.NewIdRef(), "Default Window Layout", "", wx.ITEM_NORMAL ) self.viewMenu.Append(self.defaultLayoutItem) self.viewMenu.AppendSeparator() # These items are context sensitive. - self.showFitItem = wx.MenuItem(self.viewMenu, wx12.NewIdRef(), "Show Fit Tree", "", wx.ITEM_NORMAL) + self.showFitItem = wx.MenuItem(self.viewMenu, wx.NewIdRef(), "Show Fit Tree", "", wx.ITEM_NORMAL) self.viewMenu.Append(self.showFitItem) - self.showPlotItem = wx.MenuItem(self.viewMenu, wx12.NewIdRef(), "Show Plot Control", "", wx.ITEM_NORMAL) + self.showPlotItem = wx.MenuItem(self.viewMenu, wx.NewIdRef(), "Show Plot Control", "", wx.ITEM_NORMAL) self.viewMenu.Append(self.showPlotItem) - self.showOutputItem = wx.MenuItem(self.viewMenu, wx12.NewIdRef(), "Show Output", "", wx.ITEM_NORMAL) + self.showOutputItem = wx.MenuItem(self.viewMenu, wx.NewIdRef(), "Show Output", "", wx.ITEM_NORMAL) self.viewMenu.Append(self.showOutputItem) self.showJournalItem = wx.MenuItem( - self.viewMenu, wx12.NewIdRef(), "Show Journal\tCtrl+j", "", wx.ITEM_NORMAL + self.viewMenu, wx.NewIdRef(), "Show Journal\tCtrl+j", "", wx.ITEM_NORMAL ) self.viewMenu.Append(self.showJournalItem) self.menuBar.Append(self.viewMenu, "&View") # Fits Menu - self.fitsMenu = wx12.Menu() + self.fitsMenu = wx.Menu() self.newFitItem = wx.MenuItem(self.fitsMenu, self.newFitId, "&New Fit\tCtrl+t", "", wx.ITEM_NORMAL) self.fitsMenu.Append(self.newFitItem) self.fitsMenu.AppendSeparator() @@ -513,19 +512,19 @@ def __setupMainMenu(self): self.fitsMenu.Append(self.expResItem) self.fitsMenu.AppendSeparator() # Macros sub-menu - self.macrosMenu = wx12.Menu() - self.rseriesItem = wx.MenuItem(self.macrosMenu, wx12.NewIdRef(), "r-Series", "", wx.ITEM_NORMAL) + self.macrosMenu = wx.Menu() + self.rseriesItem = wx.MenuItem(self.macrosMenu, wx.NewIdRef(), "r-Series", "", wx.ITEM_NORMAL) self.macrosMenu.Append(self.rseriesItem) - self.tseriesItem = wx.MenuItem(self.macrosMenu, wx12.NewIdRef(), "Temperature Series", "", wx.ITEM_NORMAL) + self.tseriesItem = wx.MenuItem(self.macrosMenu, wx.NewIdRef(), "Temperature Series", "", wx.ITEM_NORMAL) self.macrosMenu.Append(self.tseriesItem) - self.dseriesItem = wx.MenuItem(self.macrosMenu, wx12.NewIdRef(), "Doping Series", "", wx.ITEM_NORMAL) + self.dseriesItem = wx.MenuItem(self.macrosMenu, wx.NewIdRef(), "Doping Series", "", wx.ITEM_NORMAL) self.macrosMenu.Append(self.dseriesItem) self.fitsMenu.AppendSubMenu(self.macrosMenu, "Macros") self.menuBar.Append(self.fitsMenu, "Fi&ts") # End Fits Menu # Phases Menu - self.phasesMenu = wx12.Menu() + self.phasesMenu = wx.Menu() self.newPhaseItem = wx.MenuItem(self.phasesMenu, self.newPhaseId, "&New Phase\tCtrl+p", "", wx.ITEM_NORMAL) self.phasesMenu.Append(self.newPhaseItem) self.phasesMenu.AppendSeparator() @@ -580,7 +579,7 @@ def __setupMainMenu(self): # End Phases Menu # Data Menu - self.dataMenu = wx12.Menu() + self.dataMenu = wx.Menu() self.newDataItem = wx.MenuItem(self.dataMenu, self.newDataId, "&New Data Set\tCtrl+d", "", wx.ITEM_NORMAL) self.dataMenu.Append(self.newDataItem) self.dataMenu.AppendSeparator() @@ -590,7 +589,7 @@ def __setupMainMenu(self): # End Data Menu # Calculations Menu - self.calcMenu = wx12.Menu() + self.calcMenu = wx.Menu() self.newCalcItem = wx.MenuItem( self.calcMenu, self.newCalcId, @@ -621,20 +620,20 @@ def __setupMainMenu(self): # End Calculations Menu # Help Menu - self.helpMenu = wx12.Menu() - self.docItem = wx.MenuItem(self.helpMenu, wx12.NewIdRef(), "&Documentation\tF1", "", wx.ITEM_NORMAL) + self.helpMenu = wx.Menu() + self.docItem = wx.MenuItem(self.helpMenu, wx.NewIdRef(), "&Documentation\tF1", "", wx.ITEM_NORMAL) self.helpMenu.Append(self.docItem) self.requestItem = wx.MenuItem( self.helpMenu, - wx12.NewIdRef(), + wx.NewIdRef(), "Request a Feature / Report a Bug", "", wx.ITEM_NORMAL, ) self.helpMenu.Append(self.requestItem) - self.communityItem = wx.MenuItem(self.helpMenu, wx12.NewIdRef(), "PDFgui Community", "", wx.ITEM_NORMAL) + self.communityItem = wx.MenuItem(self.helpMenu, wx.NewIdRef(), "PDFgui Community", "", wx.ITEM_NORMAL) self.helpMenu.Append(self.communityItem) - self.aboutItem = wx.MenuItem(self.helpMenu, wx12.NewIdRef(), "&About", "", wx.ITEM_NORMAL) + self.aboutItem = wx.MenuItem(self.helpMenu, wx.NewIdRef(), "&About", "", wx.ITEM_NORMAL) self.helpMenu.Append(self.aboutItem) self.menuBar.Append(self.helpMenu, "&Help") # End Help Menu @@ -648,7 +647,6 @@ def __setupMainMenu(self): def __setupToolBar(self): """This sets up the tool bar in the parent window.""" self.toolBar = self.CreateToolBar() - wx12.patchToolBarMethods(self.toolBar) size = (16, 16) bitmap = wx.ArtProvider.GetBitmap(wx.ART_NEW, wx.ART_TOOLBAR, size) self.toolBar.AddTool( @@ -1312,7 +1310,7 @@ def onRightClick(self, event): # wxGlade: MainPanel. if self.mode == "fitting": # The menu Ids are defined in __defineLocalIds. - menu = wx12.Menu() + menu = wx.Menu() menu.Append(self.newFitId, "New Fit") menu.AppendSeparator() menu.Append(self.copyId, "Copy") @@ -2546,11 +2544,11 @@ def showMessage(self, info, title="PDF Control Error"): # control items def lock(self): - if not wx12.IsMainThread(): + if not wx.IsMainThread(): wx.MutexGuiEnter() def unlock(self): - if not wx12.IsMainThread(): + if not wx.IsMainThread(): wx.MutexGuiLeave() def postEvent(self, type, info): diff --git a/src/diffpy/pdfgui/gui/parameterspanel.py b/src/diffpy/pdfgui/gui/parameterspanel.py index 616744a2..6a300f7a 100644 --- a/src/diffpy/pdfgui/gui/parameterspanel.py +++ b/src/diffpy/pdfgui/gui/parameterspanel.py @@ -24,7 +24,6 @@ import wx.grid from diffpy.pdfgui.gui.pdfpanel import PDFPanel -from diffpy.pdfgui.gui.wxextensions import wx12 from diffpy.pdfgui.gui.wxextensions.autowidthlabelsgrid import AutoWidthLabelsGrid from diffpy.utils.wx import gridutils @@ -274,9 +273,9 @@ def popupMenu(self, window, x, y): # only do this part the first time so the events are only bound once if not hasattr(self, "did_popupIDs"): self.did_popupIDs = True - self.popupID1 = wx12.NewIdRef() - self.popupID2 = wx12.NewIdRef() - self.popupID3 = wx12.NewIdRef() + self.popupID1 = wx.NewIdRef() + self.popupID2 = wx.NewIdRef() + self.popupID3 = wx.NewIdRef() self.Bind(wx.EVT_MENU, self.onPopupFixFree, id=self.popupID1) self.Bind(wx.EVT_MENU, self.onPopupCopyRefinedToInitial, id=self.popupID2) diff --git a/src/diffpy/pdfgui/gui/phaseconfigurepanel.py b/src/diffpy/pdfgui/gui/phaseconfigurepanel.py index 88e6e3fd..96281d5f 100644 --- a/src/diffpy/pdfgui/gui/phaseconfigurepanel.py +++ b/src/diffpy/pdfgui/gui/phaseconfigurepanel.py @@ -24,7 +24,6 @@ from diffpy.pdfgui.gui import phasepanelutils, tooltips from diffpy.pdfgui.gui.insertrowsdialog import InsertRowsDialog from diffpy.pdfgui.gui.pdfpanel import PDFPanel -from diffpy.pdfgui.gui.wxextensions import wx12 from diffpy.pdfgui.gui.wxextensions.autowidthlabelsgrid import AutoWidthLabelsGrid from diffpy.pdfgui.gui.wxextensions.textctrlutils import textCtrlAsGridCell from diffpy.pdfgui.gui.wxextensions.validators import FLOAT_ONLY, TextValidator @@ -642,13 +641,13 @@ def popupMenu(self, window, x, y): """ # only do this part the first time so the events are only bound once if not hasattr(self, "insertID"): - self.insertID = wx12.NewIdRef() - self.deleteID = wx12.NewIdRef() - self.selectID = wx12.NewIdRef() - self.copyID = wx12.NewIdRef() - self.pasteID = wx12.NewIdRef() - self.supercellID = wx12.NewIdRef() - self.spaceGroupID = wx12.NewIdRef() + self.insertID = wx.NewIdRef() + self.deleteID = wx.NewIdRef() + self.selectID = wx.NewIdRef() + self.copyID = wx.NewIdRef() + self.pasteID = wx.NewIdRef() + self.supercellID = wx.NewIdRef() + self.spaceGroupID = wx.NewIdRef() self.Bind(wx.EVT_MENU, self.onPopupInsert, id=self.insertID) self.Bind(wx.EVT_MENU, self.onPopupDelete, id=self.deleteID) diff --git a/src/diffpy/pdfgui/gui/phaseconstraintspanel.py b/src/diffpy/pdfgui/gui/phaseconstraintspanel.py index 564a2d36..45f37b36 100644 --- a/src/diffpy/pdfgui/gui/phaseconstraintspanel.py +++ b/src/diffpy/pdfgui/gui/phaseconstraintspanel.py @@ -26,7 +26,6 @@ from diffpy.pdfgui.gui import phasepanelutils, tooltips from diffpy.pdfgui.gui.pdfpanel import PDFPanel from diffpy.pdfgui.gui.sgconstraindialog import SGConstrainDialog -from diffpy.pdfgui.gui.wxextensions import wx12 from diffpy.pdfgui.gui.wxextensions.autowidthlabelsgrid import AutoWidthLabelsGrid from diffpy.pdfgui.gui.wxextensions.textctrlutils import textCtrlAsGridCell from diffpy.utils.wx import gridutils @@ -582,10 +581,10 @@ def popupMenu(self, window, x, y): """ # only do this part the first time so the events are only bound once if not hasattr(self, "spaceGroupID"): - self.spaceGroupID = wx12.NewIdRef() - self.selectID = wx12.NewIdRef() - self.copyID = wx12.NewIdRef() - self.pasteID = wx12.NewIdRef() + self.spaceGroupID = wx.NewIdRef() + self.selectID = wx.NewIdRef() + self.copyID = wx.NewIdRef() + self.pasteID = wx.NewIdRef() self.Bind(wx.EVT_MENU, self.onPopupSpaceGroup, id=self.spaceGroupID) self.Bind(wx.EVT_MENU, self.onPopupSelect, id=self.selectID) diff --git a/src/diffpy/pdfgui/gui/wxextensions/listctrls.py b/src/diffpy/pdfgui/gui/wxextensions/listctrls.py index d08a8cde..b018ae2e 100644 --- a/src/diffpy/pdfgui/gui/wxextensions/listctrls.py +++ b/src/diffpy/pdfgui/gui/wxextensions/listctrls.py @@ -25,14 +25,12 @@ import wx import wx.lib.mixins.listctrl as listmix -from diffpy.pdfgui.gui.wxextensions import wx12 - -class AutoWidthListCtrl(wx12.ListCtrl, listmix.ListCtrlAutoWidthMixin): +class AutoWidthListCtrl(wx.ListCtrl, listmix.ListCtrlAutoWidthMixin): """WxListCtrl subclass that automatically adjusts its column width.""" def __init__(self, parent, ID, pos=wx.DefaultPosition, size=wx.DefaultSize, style=0, *args, **kwargs): - wx12.ListCtrl.__init__(self, parent, ID, pos, size, style, *args, **kwargs) + wx.ListCtrl.__init__(self, parent, ID, pos, size, style, *args, **kwargs) listmix.ListCtrlAutoWidthMixin.__init__(self) def clearSelections(self): @@ -185,6 +183,6 @@ def OnKeyDown(self, evt): # End of class KeyEventsListCtrl # verify inheritance of all ListCtrl classes -assert issubclass(AutoWidthListCtrl, wx12.ListCtrl) -assert issubclass(ColumnSortListCtrl, wx12.ListCtrl) -assert issubclass(KeyEventsListCtrl, wx12.ListCtrl) +assert issubclass(AutoWidthListCtrl, wx.ListCtrl) +assert issubclass(ColumnSortListCtrl, wx.ListCtrl) +assert issubclass(KeyEventsListCtrl, wx.ListCtrl) diff --git a/src/diffpy/pdfgui/gui/wxextensions/wx12.py b/src/diffpy/pdfgui/gui/wxextensions/wx12.py deleted file mode 100644 index 9560d2d0..00000000 --- a/src/diffpy/pdfgui/gui/wxextensions/wx12.py +++ /dev/null @@ -1,95 +0,0 @@ -#!/usr/bin/env python -############################################################################## -# -# diffpy.pdfgui Complex Modeling Initiative -# (c) 2019 Brookhaven Science Associates, -# Brookhaven National Laboratory. -# All rights reserved. -# -# File coded by: Pavol Juhas -# -# See AUTHORS.txt for a list of people who contributed. -# See LICENSE.txt for license information. -# -############################################################################## -"""Support for WX4-like methods and functions for WX3. - -Notes ------ -This module should be removed after ending support for WX3. -Replace instances of its use with plain ``wx``. -""" - -import types - -import wx - -WX3 = wx.VERSION[0] == 3 -WX4 = wx.VERSION[0] == 4 - -# ---------------------------------------------------------------------------- - - -class Menu(wx.Menu): - def Append(self, *args, **kwargs): - na = len(args) - if isinstance(args[0], wx.MenuItem): - return super(Menu, self).AppendItem(*args, **kwargs) - if na > 2 and isinstance(args[2], wx.Menu): - return super(Menu, self).AppendMenu(*args, **kwargs) - plain_append = isinstance(args[0], int) and (na > 1 and isinstance(args[1], str) or "item" in kwargs) - if plain_append: - return super(Menu, self).Append(*args, **kwargs) - assert False, "unexpected argument types" - - -if WX4: - Menu = wx.Menu # noqa: F811 - -# ---------------------------------------------------------------------------- - - -class ListCtrl(wx.ListCtrl): - - InsertItem = wx.ListCtrl.InsertStringItem - SetItem = wx.ListCtrl.SetStringItem - - -if WX4: - ListCtrl = wx.ListCtrl # noqa: F811 - -# ---------------------------------------------------------------------------- - - -class TreeCtrl(wx.TreeCtrl): - - GetItemData = wx.TreeCtrl.GetPyData - SetItemData = wx.TreeCtrl.SetPyData - - -if WX4: - TreeCtrl = wx.TreeCtrl # noqa: F811 - -# wx.ToolBar ----------------------------------------------------------------- - - -def AddTool(self, *args, **kwargs): - return super(wx.ToolBar, self).AddLabelTool(*args, **kwargs) - - -def patchToolBarMethods(toolbar): - if WX3: - toolbar.AddTool = types.MethodType(AddTool, toolbar) - return - - -# Functions ------------------------------------------------------------------ - -IsMainThread = wx.Thread_IsMain if WX3 else wx.IsMainThread -NewIdRef = wx.NewIdRef if WX4 else wx.NewId - -# Final checks --------------------------------------------------------------- - -assert WX3 ^ (Menu is wx.Menu) -assert WX3 ^ (TreeCtrl is wx.TreeCtrl) -assert WX3 ^ (ListCtrl is wx.ListCtrl) From 792e22d9a94a81d2c01b21ad97bfb034293b94a1 Mon Sep 17 00:00:00 2001 From: Tieqiong <123656525+Tieqiong@users.noreply.github.com> Date: Mon, 20 Jan 2025 06:10:18 -0500 Subject: [PATCH 046/102] ci: fix failing py3.13 on osx-64 (#258) * ci: fix failing py3.13 on osx-64 * use miniforge * better news --------- Co-authored-by: Simon Billinge --- .../matrix-and-codecov-on-merge-to-main.yml | 2 +- news/osx13.rst | 23 +++++++++++++++++++ 2 files changed, 24 insertions(+), 1 deletion(-) create mode 100644 news/osx13.rst diff --git a/.github/workflows/matrix-and-codecov-on-merge-to-main.yml b/.github/workflows/matrix-and-codecov-on-merge-to-main.yml index 316ae780..8fb1923b 100644 --- a/.github/workflows/matrix-and-codecov-on-merge-to-main.yml +++ b/.github/workflows/matrix-and-codecov-on-merge-to-main.yml @@ -32,7 +32,7 @@ jobs: uses: conda-incubator/setup-miniconda@v3 with: activate-environment: test - auto-update-conda: true + miniforge-version: latest environment-file: environment.yml auto-activate-base: false python-version: ${{ matrix.python-version }} diff --git a/news/osx13.rst b/news/osx13.rst new file mode 100644 index 00000000..62cb825b --- /dev/null +++ b/news/osx13.rst @@ -0,0 +1,23 @@ +**Added:** + +* + +**Changed:** + +* + +**Deprecated:** + +* + +**Removed:** + +* + +**Fixed:** + +* Use miniforge in CI to avoid strange error of incorrect MacOS version logged from base env + +**Security:** + +* From 6544a93b14c01559df1ba851dcb339037ba562cd Mon Sep 17 00:00:00 2001 From: Tieqiong <123656525+Tieqiong@users.noreply.github.com> Date: Fri, 24 Jan 2025 14:38:46 -0500 Subject: [PATCH 047/102] add: use ws interp for nyq grid (#263) * add: use ws interp for nyq grid * [pre-commit.ci] auto fixes from pre-commit hooks * update tests and small param order adjustment * [pre-commit.ci] auto fixes from pre-commit hooks --------- Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com> --- news/ws.rst | 23 +++++++++ src/diffpy/pdfgui/control/fitdataset.py | 69 +++++++++++++++++++------ tests/test_fitdataset.py | 2 +- 3 files changed, 76 insertions(+), 18 deletions(-) create mode 100644 news/ws.rst diff --git a/news/ws.rst b/news/ws.rst new file mode 100644 index 00000000..59526e7b --- /dev/null +++ b/news/ws.rst @@ -0,0 +1,23 @@ +**Added:** + +* Added Whittaker-Shannon interpolation option for grid_interpolation. + +**Changed:** + +* Use WS interpolation for Nyquist grid. + +**Deprecated:** + +* + +**Removed:** + +* + +**Fixed:** + +* + +**Security:** + +* diff --git a/src/diffpy/pdfgui/control/fitdataset.py b/src/diffpy/pdfgui/control/fitdataset.py index 607b14c4..559e9dbd 100644 --- a/src/diffpy/pdfgui/control/fitdataset.py +++ b/src/diffpy/pdfgui/control/fitdataset.py @@ -22,6 +22,7 @@ from diffpy.pdfgui.control.controlerrors import ControlStatusError from diffpy.pdfgui.control.parameter import Parameter from diffpy.pdfgui.control.pdfdataset import PDFDataSet +from diffpy.utils.resampler import wsinterp class FitDataSet(PDFDataSet): @@ -610,13 +611,14 @@ def _updateRcalcSampling(self): if frmax - (rcalcfirst + nrcalc * frstep) > frstep * 1e-8: nrcalc += 1 newrcalc = rcalcfirst + frstep * numpy.arange(nrcalc + 1) + tp = self.getFitSamplingType() # Gcalc: if len(self._Gcalc) > 0: - newGcalc = grid_interpolation(self._rcalc, self._Gcalc, newrcalc) + newGcalc = grid_interpolation(self._rcalc, self._Gcalc, newrcalc, tp=tp) self._Gcalc = list(newGcalc) # dGcalc if len(self._dGcalc) > 0: - newdGcalc = grid_interpolation(self._rcalc, self._dGcalc, newrcalc) + newdGcalc = grid_interpolation(self._rcalc, self._dGcalc, newrcalc, tp=tp) self._dGcalc = list(newdGcalc) # invalidate Gtrunc and dGtrunc self._Gtrunc = [] @@ -709,7 +711,8 @@ def _set_dGcalc(self, value): def _get_Gtrunc(self): self._updateRcalcSampling() if not self._Gtrunc: - newGtrunc = grid_interpolation(self.robs, self.Gobs, self.rcalc) + tp = self.getFitSamplingType() + newGtrunc = grid_interpolation(self.robs, self.Gobs, self.rcalc, tp=tp) self._Gtrunc = list(newGtrunc) return self._Gtrunc @@ -724,13 +727,15 @@ def _set_Gtrunc(self, value): def _get_dGtrunc(self): self._updateRcalcSampling() if not self._dGtrunc: + tp = self.getFitSamplingType() # use sum to avoid index error for empty arrays newdGtrunc = grid_interpolation( self.robs, self.dGobs, self.rcalc, - youtleft=sum(self.dGobs[:1]), - youtright=sum(self.dGobs[-1:]), + left=sum(self.dGobs[:1]), + right=sum(self.dGobs[-1:]), + tp=tp, ) self._dGtrunc = list(newdGtrunc) return self._dGtrunc @@ -775,19 +780,8 @@ def _set_crw(self, value): ############################################################################## # helper functions ############################################################################## +def _linear_interpolation(x0, y0, x1, youtleft, youtright): - -def grid_interpolation(x0, y0, x1, youtleft=0.0, youtright=0.0): - """Linear interpolation of x0, y0 values to a new grid x1. - - x0 -- original x-grid, must be equally spaced - y0 -- original y values - x1 -- new x-grid, it can have any spacing - youtleft -- value for interpolated y1 for x1 below the x0 range - youtright -- value for interpolated y1 for x1 above the x0 range - - Return numpy.array of interpolated y1 values. - """ x0 = numpy.asarray(x0, copy=None, dtype=float) y0 = numpy.asarray(y0, copy=None, dtype=float) n0 = len(x0) @@ -820,6 +814,47 @@ def grid_interpolation(x0, y0, x1, youtleft=0.0, youtright=0.0): return y1 +def grid_interpolation(x0, y0, x1, left=None, right=None, tp=None): + """Interpolate values from one grid onto another using either linear or + Whittaker–Shannon interpolation. + + Parameters + ---------- + x0 : array_like + Original x-grid, must be equally spaced. + y0 : array_like + Original values defined on x0. + x1 : array_like + New x-grid upon which to interpolate. + tp : {'data', 'Nyquist', 'custom'}, optional + Corresponding fit sampling type. Use Whittaker–Shannon interpolation + for Nyquist resampling and linear interpolation otherwise. + If not provided, linear interpolation is used. + left : float, optional + Value for interpolated y1 for x1 below the x0 range. + Default: if tp='Nyquist' then y1[0] is used. Otherwise 0.0 is used. + right : float, optional + Value for interpolated y1 for x1 above the x0 range. + Default: if tp='Nyquist' then y1[-1] is used. Otherwise 0.0 is used. + + Returns + ------- + numpy.ndarray + Array of interpolated values on the new grid x1. + + Notes + ----- + When tp='Nyquist', the function calls :func:`wsinterp` to perform Whittaker–Shannon interpolation. + Otherwise it uses the internal :func:`_linear_interpolation` routine. + """ + if tp == "Nyquist": + return wsinterp(x1, x0, y0, left, right) + else: + left = 0.0 if left is None else left + right = 0.0 if right is None else right + return _linear_interpolation(x0, y0, x1, left, right) + + # simple test code if __name__ == "__main__": FitDataSet("name") diff --git a/tests/test_fitdataset.py b/tests/test_fitdataset.py index 7ec0d1ff..2e8c0655 100644 --- a/tests/test_fitdataset.py +++ b/tests/test_fitdataset.py @@ -39,7 +39,7 @@ def test_grid_interpolation(self): y0 = numpy.sin(x0) x1 = [-6, x0[0], -0.2, x0[-1], 37] y1a = fds.grid_interpolation(x0, y0, x1) - y1b = fds.grid_interpolation(x0, y0, x1, youtleft=637, youtright=638) + y1b = fds.grid_interpolation(x0, y0, x1, left=637, right=638) # outside values self.assertEqual(0.0, y1a[0]) self.assertEqual(637, y1b[0]) From b911fddd60f4e0d24bfe62a4fd8a3608a68a6def Mon Sep 17 00:00:00 2001 From: Simon Billinge Date: Fri, 24 Jan 2025 14:39:23 -0500 Subject: [PATCH 048/102] doc: simon refresh of manual and docs (#256) * intermediate commit of new tutorial * news --- doc/source/tutorial.rst | 107 +++++++++++++++++++++++++++++++--------- news/docs2501.rst | 23 +++++++++ 2 files changed, 108 insertions(+), 22 deletions(-) create mode 100644 news/docs2501.rst diff --git a/doc/source/tutorial.rst b/doc/source/tutorial.rst index 1a199f09..7b88c041 100644 --- a/doc/source/tutorial.rst +++ b/doc/source/tutorial.rst @@ -17,51 +17,114 @@ Input files: 1. Ni-xray.gr - experimental X-ray PDF data 2. Ni.stru - Ni f.c.c. structure in PDFfit format +This manual will help you to get started with ``PDFgui``. We strongly recommend that that you refer to +the book `Atomic pair distribution function analysis: a primer` by Simon J. L. Billinge, Kirsten Jensen +Soham Banerjee, Emil S. Bozin, Benjamin A. Frandsen, Maxwell W. Terban and Robert J. Koch, Oxford: +Oxford University Press, 2024. URL: https://global.oup.com/academic/product/atomicpair-distribution-function-analysis-9780198885801?cc=us&lang=en& +for much more extensive and detailed descriptions of carrying out fits with PDFgui (and the related program diffpy-cmi). + Procedure: -1. Open a terminal and type ``pdfgui`` to start the program. +1. Open ``pdfgui``. Instructions for doing this depend on your system, but an example would be + to open a terminal, activate your pdfgui conda environment, and type ``pdfgui`` at the prompt, + or to double-click a project file on windows. 2. Create a new Fit: - 1. Select "FITTING" in the left-most vertical tab. - 2. Click right mouse button in the left panel and choose "New Fit" in the pop-up menu. + 1. In the GUI locate the ``Fit Tree`` panel. In the default layout it is at the top left of the page. + 2. With your mouse on that panel, right-click the mouse and select "New Fit" from the pop-up menu. + 3. By default, your fit will be called ``Fit 1``. To give it a more meaningful name, left + click the ``Fit 1`` name. It should open an editable box and you can type in a name for your + fit such as "Fit of Ni structure to Ni data" + 4. Note, an alternative workflow to create a new fit is to find ``New fit`` under the ``Fits`` dropdown menu. 3. Load structure model: - 1. Place the cursor of the mouse onto the title of the Fit, click the right button and choose "Insert Phase" in the pop-up menu. - 2. Click the "Open" button and load the `Ni.stru` file. + 1. Carefully place your cursor on to the title of the Fit and right-click. Select "Insert Phase" from the pop-up menu. + 2. Click the "Open" button and navigate to and load the ``Ni.stru`` file that you downloaded. You could select + valid structure model file, a ``.stru`` or a ``.cif`` file. + 3. Note, an alternative workflow for adding structural models is to select ``New Phase`` from the ``Phases`` dropdown menu. + + If you select the Phase in the ``Fit Tree`` by left clicking on it, you will see in the + right panel 3 tabs, ``Configure`` ``Constraints``, ``Results``. Feel free to click one + these tabs and look inside. The Configure panel has the initial inputs from the loaded str or cif file, + The ``Constraints`` panel will hold the constraints we will set up for our fits, it should be empty now, + and the results tab will contain the results of any fit. - The right panel has 3 tabs for the initial configuration, constraints panel for expressing structure properties as functions of tunable parameters, and Results panel for refined structure. + Note that what you see on the right is "Context Dependent", it depends on what you have selected on the left. + By selecting a phase on the left, the tabs on the right contain information about that phase, and so on. 4. Load experimental PDF data: - 1. Select the title of "Fit 1", click the right button and choose "Insert Data Set" in the pop-up menu. - 2. Load the `Ni-xray.gr` file. + 1. As before, hover over your cursor over the title of your fit and right-click. This time select + ``Insert Data Set`` from the pop-up menu. + 2. Navigate to and load the `Ni-xray.gr` file that you downloaded. - Again, the right panel shows 3 tabs for properties of this dataset. + Again, the right panel shows 3 tabs, now for properties of this dataset. 5. Define what is refined: 1. Click on the `Ni-xray.gr` data and select the "Constraints" tab. - 2. Type ``@1`` into "Scale Factor" edit box. + 2. Type ``@1`` into the "Scale Factor" edit box. 3. Select the `Ni.stru` phase and its "Constraints" tab. 4. Fill "a", "b", "c" boxes with ``@5``. - A refined variable can be expressed as a math expression: + Here we are defining "variables" that will be refined and giving them names + variable "@1", "@5", etc. and linking them to model parameters by typing them + in the text-box associated with the parameter. So by typing ``@1`` in the + data "Scale-Factor" text box we are saying that we are logically assigning the constraint + equation ``data.scale_factor = variable("@1")``. + + When we assign the three parameters ``a``, ``b`` and ``c`` to the same variable, + ``@5``, we are implicitly ensuring that the refinement will respect + the cubic symmetry of the nickel structure and that ``a = b = c``, because the + three parameters are assigned to the same variable, so however much ``a`` + is changed in the refinement, ``b`` and ``c`` will be changed by the same amount. + Note that the variable ensures that changes to ``a``, ``b`` and ``c`` are always + the same, so we have to also ensure that the initial values of ``a``, ``b`` and ``c`` + are the same as each other to ensure that the structure is cubic and remains so. + + PDFgui allows us to express more complex constraint equations than + simply assigning a parameter to a variable. + In general, we can type into be Constraints tab text box any math expression: ``f(@n1, @n2, @n3, ...)`` where - ``@n1`` stands for fitted parameter and + ``@n1`` stands for the fitted parameter, where it is understood that ``n1, n2, ...`` are arbitrary positive integers. - This allows simple linking of related variables - for example, since - cell lengths a, b, c are all expressed as ``@5``, the refined structure will remain cubic. + This allows simple linking of related variables. For example, if we want to allow a + crystallographic site to contain either Ni or Pt, we don't know how much Ni or Pt is + on the site, but we want it to be always fully occupied, we could create two lattice + site entries with the same fractional coordinates, with one assigned Ni as the element and the other + assigned Pt as the element. Then we could assign the Ni occupancy as ``@100``. Then + typing ``1-@100`` into the constraint text box of the Pt occupancy ensures that however + much the occupancy of the Ni site goes down in a refinement, the occupancy of the Pt on that + same site goes up by the same amount. This ensures full occupancy of that site, as long + as the initial occupancies of the Ni and Pt added up to 1. 6. Start the refinement: - 1. Select "Fit 1" in the left panel. The parameters panel shows a list of used parameters and their initial values. - 2. Click the "gear" icon on the toolbar and watch the fit progress in the terminal window. + 1. Select the fit to run by left clicking the title of the fit in the ``Fit Tree`` panel. + The ``Parameters`` panel on the right shows a list of variables that you have defined + and their initial values. Each one also has a check-box that allows you to fix them + (prevent them from varying in the subsequent refinement). Unchecked boxes mean the variable + will be refined. + 2. When you are satisfied with the configuration, click the "gear" icon on the toolbar + and watch the fit progress in the terminal window. 7. Plot the results: - 1. Select "PLOTTING" in the left-most vertical tab. - 2. Select the `Ni-xray.gr` dataset. - 3. Select "r" as the X plotting variable. - 4. Hold down shift and select "Gcalc" and "Gtrunc" as the Y plotting variables. - 5. Click "Plot" button. + 1. Select the data in the fit (in this case the `Ni-xray.gr` dataset) by left clicking it. + 2. Click the ``plot`` icon in the toolbar. This is the icon that looks a bit like a PDF + to the right of the Gear and the red/grey X. + + A new window pops up with the plots. It will show the data in blue, the best-fit model + curve in red, and offset below, the difference curve in green. The offset of the difference + curve appears at a default value of ``-5.0``. You can make your plot more pretty and meaningful + by typing a different offset into the ``offset`` text box and hitting ``Plot`` again. + + It is possible to configure the plot in the ``Plot Control`` panel in the GUI. + In the default layout it will be at the lower-left of the GUI panel. + + 1. To plot the fit (as was done above) elect "r" as the X plotting variable. + 2. Hold down shift and select "Gcalc" and "Gtrunc" as the Y plotting variables. + 3. Click the "Plot" button. + + This panel allows more plotting options for advanced cases such as plotting the values + of parameters refined across multiple fits to extract temperature dependent information. - A new window pops up with plots. You can try out the buttons in the toolbar below. 8. Save your project for later use. diff --git a/news/docs2501.rst b/news/docs2501.rst new file mode 100644 index 00000000..72b303b6 --- /dev/null +++ b/news/docs2501.rst @@ -0,0 +1,23 @@ +**Added:** + +* + +**Changed:** + +* Refreshed tutorial manual and brought documentation up to date + +**Deprecated:** + +* + +**Removed:** + +* + +**Fixed:** + +* + +**Security:** + +* From 93df98ac41675b1a6229647b5ea3e01fd5b15bc9 Mon Sep 17 00:00:00 2001 From: Simon Billinge Date: Fri, 24 Jan 2025 15:16:24 -0500 Subject: [PATCH 049/102] doc: intermediate commit on readme --- README.rst | 58 ++++++++++++++++++++++++++++++++++++++++++------------ 1 file changed, 45 insertions(+), 13 deletions(-) diff --git a/README.rst b/README.rst index 8ad9c35d..a0ace844 100644 --- a/README.rst +++ b/README.rst @@ -67,37 +67,69 @@ cite this package as Installation ------------ +Windows, macOS (non-Arm64), Linux +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + The preferred method is to use `Miniconda Python `_ and install from the "conda-forge" channel of Conda packages. -To add "conda-forge" to the conda channels, run the following in a terminal. :: +Add the "conda-forge" channel by running the following command in a terminal: :: conda config --add channels conda-forge -We want to install our packages in a suitable conda environment. -The following creates and activates a new environment named ``diffpy.pdfgui_env`` :: +Create a new environment named ``diffpy.pdfgui_env`` and install ``diffpy.pdfgui``: :: conda create -n diffpy.pdfgui_env diffpy.pdfgui + +Activate the environment: :: + conda activate diffpy.pdfgui_env -To confirm that the installation was successful, type :: +Confirm that the installation was successful: :: python -c "import diffpy.pdfgui; print(diffpy.pdfgui.__version__)" -The output should print the latest version displayed on the badges above. +macOS (Arm64) +~~~~~~~~~~~~~ + +Create a new conda environment ``diffpy.pdfgui_env``: :: + + conda create -n diffpy.pdfgui_env python=3.13 + +Activate the environment: :: + + conda activate diffpy.pdfgui_env + +It is necessary to get versions of pdffit2 built for Mac from Python package index (Pypi). To install +pdffit2 from Pypi using ``pip`` to download and install the latest version from `Python Package Index `_: :: + + pip install diffpy.pdffit2 + +Confirm that the installation was successful: :: + + python -c "import diffpy.pdffit2; print(diffpy.pdffit2.__version__)" + +Now we want to install PDFgui from conda-forge + + conda install diffpy.pdfgui + + +Build from source +~~~~~~~~~~~~~~~~~ -If the above does not work, you can use ``pip`` to download and install the latest release from -`Python Package Index `_. -To install using ``pip`` into your ``diffpy.pdfgui_env`` environment, type :: +For advanced users, obtain the source archive, and in the ``diffpy.pdffit2`` directory, run :: - pip install diffpy.pdfgui + conda create -n diffpy.pdffit2_env python=3.13 \ + --file requirements/test.txt \ + --file requirements/conda.txt \ + --file requirements/build.txt -If you prefer to install from sources, after installing the dependencies, obtain the source archive from -`GitHub `_. Once installed, ``cd`` into your ``diffpy.pdfgui`` directory -and run the following :: +Activate the environment, build the package, and run unit tests by following commands sequentially: :: - pip install . + conda activate diffpy.pdffit2_env + pip install . --no-deps + pytest Getting Started --------------- From 3e9ef213d461f7226309a70ecf427172d109eba4 Mon Sep 17 00:00:00 2001 From: Tieqiong Zhang Date: Fri, 24 Jan 2025 15:56:20 -0500 Subject: [PATCH 050/102] doc: update readme install instructions --- README.rst | 5 +++-- news/readme.rst | 23 +++++++++++++++++++++++ 2 files changed, 26 insertions(+), 2 deletions(-) create mode 100644 news/readme.rst diff --git a/README.rst b/README.rst index a0ace844..e8c6d694 100644 --- a/README.rst +++ b/README.rst @@ -110,9 +110,10 @@ Confirm that the installation was successful: :: python -c "import diffpy.pdffit2; print(diffpy.pdffit2.__version__)" -Now we want to install PDFgui from conda-forge +Now we want to install PDFgui and dependencies from conda-forge: :: - conda install diffpy.pdfgui + conda install wxpython diffpy.utils matplotlib-base + conda install diffpy.pdfgui --no-deps Build from source diff --git a/news/readme.rst b/news/readme.rst new file mode 100644 index 00000000..a023cbbd --- /dev/null +++ b/news/readme.rst @@ -0,0 +1,23 @@ +**Added:** + +* + +**Changed:** + +* Updated install instructions in README.rst. + +**Deprecated:** + +* + +**Removed:** + +* + +**Fixed:** + +* + +**Security:** + +* From 694a67db53d0c85978610c98f31494457b189736 Mon Sep 17 00:00:00 2001 From: Simon Billinge Date: Tue, 28 Jan 2025 11:40:14 -0500 Subject: [PATCH 051/102] install dependencies in a different order --- README.rst | 11 ++++------- 1 file changed, 4 insertions(+), 7 deletions(-) diff --git a/README.rst b/README.rst index e8c6d694..0b284c64 100644 --- a/README.rst +++ b/README.rst @@ -95,7 +95,8 @@ macOS (Arm64) Create a new conda environment ``diffpy.pdfgui_env``: :: - conda create -n diffpy.pdfgui_env python=3.13 + conda config --add channels conda-forge + conda create -n diffpy.pdfgui_env python=3.13 Activate the environment: :: @@ -104,15 +105,11 @@ Activate the environment: :: It is necessary to get versions of pdffit2 built for Mac from Python package index (Pypi). To install pdffit2 from Pypi using ``pip`` to download and install the latest version from `Python Package Index `_: :: + conda install wxpython diffpy.utils diffpy.structure matplotlib-base pycifrw numpy pip install diffpy.pdffit2 -Confirm that the installation was successful: :: - - python -c "import diffpy.pdffit2; print(diffpy.pdffit2.__version__)" - -Now we want to install PDFgui and dependencies from conda-forge: :: +Now we want to install PDFgui from conda-forge: :: - conda install wxpython diffpy.utils matplotlib-base conda install diffpy.pdfgui --no-deps From 9a0cf41ceaadcbb19e2aac969ee9c2fae6fba436 Mon Sep 17 00:00:00 2001 From: Simon Billinge Date: Tue, 28 Jan 2025 11:41:51 -0500 Subject: [PATCH 052/102] news --- news/tweak-install.rst | 23 +++++++++++++++++++++++ 1 file changed, 23 insertions(+) create mode 100644 news/tweak-install.rst diff --git a/news/tweak-install.rst b/news/tweak-install.rst new file mode 100644 index 00000000..72a15492 --- /dev/null +++ b/news/tweak-install.rst @@ -0,0 +1,23 @@ +**Added:** + +* no-news needed: just tweaking installation instructions + +**Changed:** + +* + +**Deprecated:** + +* + +**Removed:** + +* + +**Fixed:** + +* + +**Security:** + +* From 8b3c51f1eb585bcd175323f250190ed1fc7540f5 Mon Sep 17 00:00:00 2001 From: Tieqiong Zhang Date: Wed, 5 Feb 2025 16:50:33 -0500 Subject: [PATCH 053/102] fix: fix TypeError when using Nyquist interp --- news/interp_xtype.rst | 23 +++++++++++++++++++++++ src/diffpy/pdfgui/control/fitdataset.py | 3 +++ 2 files changed, 26 insertions(+) create mode 100644 news/interp_xtype.rst diff --git a/news/interp_xtype.rst b/news/interp_xtype.rst new file mode 100644 index 00000000..094877bf --- /dev/null +++ b/news/interp_xtype.rst @@ -0,0 +1,23 @@ +**Added:** + +* + +**Changed:** + +* + +**Deprecated:** + +* + +**Removed:** + +* + +**Fixed:** + +* Fixed TypeError when using Nyquist interp. + +**Security:** + +* diff --git a/src/diffpy/pdfgui/control/fitdataset.py b/src/diffpy/pdfgui/control/fitdataset.py index 559e9dbd..11c490d7 100644 --- a/src/diffpy/pdfgui/control/fitdataset.py +++ b/src/diffpy/pdfgui/control/fitdataset.py @@ -848,6 +848,9 @@ def grid_interpolation(x0, y0, x1, left=None, right=None, tp=None): Otherwise it uses the internal :func:`_linear_interpolation` routine. """ if tp == "Nyquist": + x0 = numpy.asarray(x0) + x1 = numpy.asarray(x1) + y0 = numpy.asarray(y0) return wsinterp(x1, x0, y0, left, right) else: left = 0.0 if left is None else left From 28de20597514c7a5ca859cf975d2ce2675fc5216 Mon Sep 17 00:00:00 2001 From: Simon Billinge Date: Thu, 6 Feb 2025 06:50:51 -0500 Subject: [PATCH 054/102] use bg-mpl-stylesheets colors in plots (not rest of style) --- news/colors.rst | 23 ++++++++++++++++++++++ src/diffpy/pdfgui/gui/extendedplotframe.py | 6 +++--- 2 files changed, 26 insertions(+), 3 deletions(-) create mode 100644 news/colors.rst diff --git a/news/colors.rst b/news/colors.rst new file mode 100644 index 00000000..7baf9a65 --- /dev/null +++ b/news/colors.rst @@ -0,0 +1,23 @@ +**Added:** + +* + +**Changed:** + +* Plots now use colors from the billinge-group matplotlib stylesheet, bg-mpl-stylesheets + +**Deprecated:** + +* + +**Removed:** + +* + +**Fixed:** + +* + +**Security:** + +* diff --git a/src/diffpy/pdfgui/gui/extendedplotframe.py b/src/diffpy/pdfgui/gui/extendedplotframe.py index cb61e5e6..4cb32cce 100644 --- a/src/diffpy/pdfgui/gui/extendedplotframe.py +++ b/src/diffpy/pdfgui/gui/extendedplotframe.py @@ -268,9 +268,9 @@ def __translateStyles(self, style): "triangle": "^", } colorDict = { - "blue": "b", - "green": "g", - "red": "r", + "blue": "#0B3C5D", + "green": "#1C6B0A", + "red": "#B82601", "cyan": "c", "magenta": "m", "yellow": "y", From 51462351fef83e8b85a294e5e274b16981b08848 Mon Sep 17 00:00:00 2001 From: Sangjoon Bob Lee Date: Fri, 7 Feb 2025 15:51:03 -0500 Subject: [PATCH 055/102] docs: remove diffpy.structure and numpy in readme.rst --- README.rst | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/README.rst b/README.rst index 0b284c64..f3eb5f0c 100644 --- a/README.rst +++ b/README.rst @@ -105,7 +105,7 @@ Activate the environment: :: It is necessary to get versions of pdffit2 built for Mac from Python package index (Pypi). To install pdffit2 from Pypi using ``pip`` to download and install the latest version from `Python Package Index `_: :: - conda install wxpython diffpy.utils diffpy.structure matplotlib-base pycifrw numpy + conda install wxpython diffpy.utils matplotlib-base pycifrw pip install diffpy.pdffit2 Now we want to install PDFgui from conda-forge: :: From 3acf6b001f8f840521d40e5ce8527d324fada15f Mon Sep 17 00:00:00 2001 From: Sangjoon Bob Lee Date: Fri, 7 Feb 2025 15:53:40 -0500 Subject: [PATCH 056/102] Add news --- news/fix-installation.rst | 23 +++++++++++++++++++++++ 1 file changed, 23 insertions(+) create mode 100644 news/fix-installation.rst diff --git a/news/fix-installation.rst b/news/fix-installation.rst new file mode 100644 index 00000000..5a5857d6 --- /dev/null +++ b/news/fix-installation.rst @@ -0,0 +1,23 @@ +**Added:** + +* + +**Changed:** + +* + +**Deprecated:** + +* + +**Removed:** + +* Remove diffpy.structure and numpy in macOS Arm64 readme installation since they are installed by other conda-forge dependencies. + +**Fixed:** + +* + +**Security:** + +* From b17fb6fe906a91da41eef8e63b271f89a2b0a161 Mon Sep 17 00:00:00 2001 From: sbillinge <4254545+sbillinge@users.noreply.github.com> Date: Mon, 17 Feb 2025 23:41:31 +0000 Subject: [PATCH 057/102] update changelog --- CHANGELOG.rst | 43 +++++++++++++++++++++++++++++++++++++++ news/3.13.rst | 23 --------------------- news/build-warning.rst | 24 ---------------------- news/ci.rst | 23 --------------------- news/codecov.rst | 24 ---------------------- news/colors.rst | 23 --------------------- news/conda-recipe.rst | 23 --------------------- news/cookiecutter.rst | 23 --------------------- news/danselink.rst | 23 --------------------- news/docs2501.rst | 23 --------------------- news/doctab.rst | 23 --------------------- news/fix-installation.rst | 23 --------------------- news/fixwin.rst | 23 --------------------- news/html.rst | 23 --------------------- news/interp_xtype.rst | 23 --------------------- news/linting.rst | 23 --------------------- news/news.rst | 24 ---------------------- news/numpy.rst | 23 --------------------- news/osx13.rst | 23 --------------------- news/readme.rst | 23 --------------------- news/recut.rst | 23 --------------------- news/six.rst | 23 --------------------- news/textbox-color.rst | 23 --------------------- news/tweak-install.rst | 23 --------------------- news/updatepcmt.rst | 23 --------------------- news/updatewf.rst | 23 --------------------- news/warning.rst | 23 --------------------- news/ws.rst | 23 --------------------- news/wx3.rst | 23 --------------------- 29 files changed, 43 insertions(+), 647 deletions(-) delete mode 100644 news/3.13.rst delete mode 100644 news/build-warning.rst delete mode 100644 news/ci.rst delete mode 100644 news/codecov.rst delete mode 100644 news/colors.rst delete mode 100644 news/conda-recipe.rst delete mode 100644 news/cookiecutter.rst delete mode 100644 news/danselink.rst delete mode 100644 news/docs2501.rst delete mode 100644 news/doctab.rst delete mode 100644 news/fix-installation.rst delete mode 100644 news/fixwin.rst delete mode 100644 news/html.rst delete mode 100644 news/interp_xtype.rst delete mode 100644 news/linting.rst delete mode 100644 news/news.rst delete mode 100644 news/numpy.rst delete mode 100644 news/osx13.rst delete mode 100644 news/readme.rst delete mode 100644 news/recut.rst delete mode 100644 news/six.rst delete mode 100644 news/textbox-color.rst delete mode 100644 news/tweak-install.rst delete mode 100644 news/updatepcmt.rst delete mode 100644 news/updatewf.rst delete mode 100644 news/warning.rst delete mode 100644 news/ws.rst delete mode 100644 news/wx3.rst diff --git a/CHANGELOG.rst b/CHANGELOG.rst index 4280491e..111a2ae2 100644 --- a/CHANGELOG.rst +++ b/CHANGELOG.rst @@ -4,6 +4,49 @@ Release Notes .. current developments +3.1.0 +===== + +**Added:** + +* numpy >= 2.0 support +* Codecov coverage report in PRs +* Spelling check with Codespell in pre-commit +* Added Whittaker-Shannon interpolation option for grid_interpolation. +* Added support for python 3.13 +* no-news needed: just tweaking installation instructions + +**Changed:** + +* Package reformatted to comply with new Billinge Group package structure +* Changed the removed local manual link to the online page. +* Use WS interpolation for Nyquist grid. +* Refreshed tutorial manual and brought documentation up to date +* Plots now use colors from the billinge-group matplotlib stylesheet, bg-mpl-stylesheets +* Updated install instructions in README.rst. + +**Fixed:** + +* Change background color to match system settings in `Phase Configuration`. +* inability to find gui resources bug in py < 3.12 +* fixed date rendering in 'about' dialog box +* fix "absent from setuptools' packages configuration" warnings during python -m build +* use conda.txt instead of run.txt for conda package dependencies +* remove conda-recipe folder - feedstock repo has the latest version +* two warnings with (1) linestyle redundantly defined and (2) no artists with labels found to put in legend +* Use miniforge in CI to avoid strange error of incorrect MacOS version logged from base env +* Re-cookiecut to include GH issues templates, getting started, and install updates +* Fixed TypeError when using Nyquist interp. +* Fixed online manual not showing images. +* Code linted up to PEP8 and group standards + +**Removed:** + +* Removed wx3 support that was previously deprecated. +* Remove diffpy.structure and numpy in macOS Arm64 readme installation since they are installed by other conda-forge dependencies. +* six dependency in run.txt + + v3.0.5 ==================== diff --git a/news/3.13.rst b/news/3.13.rst deleted file mode 100644 index 482e7164..00000000 --- a/news/3.13.rst +++ /dev/null @@ -1,23 +0,0 @@ -**Added:** - -* Added support for python 3.13 - -**Changed:** - -* - -**Deprecated:** - -* - -**Removed:** - -* - -**Fixed:** - -* - -**Security:** - -* diff --git a/news/build-warning.rst b/news/build-warning.rst deleted file mode 100644 index ef0033fd..00000000 --- a/news/build-warning.rst +++ /dev/null @@ -1,24 +0,0 @@ -**Added:** - -* - -**Changed:** - -* - -**Deprecated:** - -* - -**Removed:** - -* - -**Fixed:** - -* fix "absent from setuptools' packages configuration" warnings during python -m build -* use conda.txt instead of run.txt for conda package dependencies - -**Security:** - -* diff --git a/news/ci.rst b/news/ci.rst deleted file mode 100644 index 622844e0..00000000 --- a/news/ci.rst +++ /dev/null @@ -1,23 +0,0 @@ -**Added:** - -* no news: modification on CI workflow - -**Changed:** - -* - -**Deprecated:** - -* - -**Removed:** - -* - -**Fixed:** - -* - -**Security:** - -* diff --git a/news/codecov.rst b/news/codecov.rst deleted file mode 100644 index 2329edfc..00000000 --- a/news/codecov.rst +++ /dev/null @@ -1,24 +0,0 @@ -**Added:** - -* Codecov coverage report in PRs -* Spelling check with Codespell in pre-commit - -**Changed:** - -* - -**Deprecated:** - -* - -**Removed:** - -* - -**Fixed:** - -* - -**Security:** - -* diff --git a/news/colors.rst b/news/colors.rst deleted file mode 100644 index 7baf9a65..00000000 --- a/news/colors.rst +++ /dev/null @@ -1,23 +0,0 @@ -**Added:** - -* - -**Changed:** - -* Plots now use colors from the billinge-group matplotlib stylesheet, bg-mpl-stylesheets - -**Deprecated:** - -* - -**Removed:** - -* - -**Fixed:** - -* - -**Security:** - -* diff --git a/news/conda-recipe.rst b/news/conda-recipe.rst deleted file mode 100644 index 3e7b8aaf..00000000 --- a/news/conda-recipe.rst +++ /dev/null @@ -1,23 +0,0 @@ -**Added:** - -* - -**Changed:** - -* - -**Deprecated:** - -* - -**Removed:** - -* - -**Fixed:** - -* remove conda-recipe folder - feedstock repo has the latest version - -**Security:** - -* diff --git a/news/cookiecutter.rst b/news/cookiecutter.rst deleted file mode 100644 index 83d30cd4..00000000 --- a/news/cookiecutter.rst +++ /dev/null @@ -1,23 +0,0 @@ -**Added:** - -* - -**Changed:** - -* Package reformatted to comply with new Billinge Group package structure - -**Deprecated:** - -* - -**Removed:** - -* - -**Fixed:** - -* - -**Security:** - -* diff --git a/news/danselink.rst b/news/danselink.rst deleted file mode 100644 index 1657f426..00000000 --- a/news/danselink.rst +++ /dev/null @@ -1,23 +0,0 @@ -**Added:** - -* no news: small changes to links - -**Changed:** - -* - -**Deprecated:** - -* - -**Removed:** - -* - -**Fixed:** - -* - -**Security:** - -* diff --git a/news/docs2501.rst b/news/docs2501.rst deleted file mode 100644 index 72b303b6..00000000 --- a/news/docs2501.rst +++ /dev/null @@ -1,23 +0,0 @@ -**Added:** - -* - -**Changed:** - -* Refreshed tutorial manual and brought documentation up to date - -**Deprecated:** - -* - -**Removed:** - -* - -**Fixed:** - -* - -**Security:** - -* diff --git a/news/doctab.rst b/news/doctab.rst deleted file mode 100644 index fec2f635..00000000 --- a/news/doctab.rst +++ /dev/null @@ -1,23 +0,0 @@ -**Added:** - -* - -**Changed:** - -* Changed the removed local manual link to the online page. - -**Deprecated:** - -* - -**Removed:** - -* - -**Fixed:** - -* - -**Security:** - -* diff --git a/news/fix-installation.rst b/news/fix-installation.rst deleted file mode 100644 index 5a5857d6..00000000 --- a/news/fix-installation.rst +++ /dev/null @@ -1,23 +0,0 @@ -**Added:** - -* - -**Changed:** - -* - -**Deprecated:** - -* - -**Removed:** - -* Remove diffpy.structure and numpy in macOS Arm64 readme installation since they are installed by other conda-forge dependencies. - -**Fixed:** - -* - -**Security:** - -* diff --git a/news/fixwin.rst b/news/fixwin.rst deleted file mode 100644 index a89da426..00000000 --- a/news/fixwin.rst +++ /dev/null @@ -1,23 +0,0 @@ -**Added:** - -* no news: fix the buggy test - -**Changed:** - -* - -**Deprecated:** - -* - -**Removed:** - -* - -**Fixed:** - -* - -**Security:** - -* diff --git a/news/html.rst b/news/html.rst deleted file mode 100644 index 176aaf08..00000000 --- a/news/html.rst +++ /dev/null @@ -1,23 +0,0 @@ -**Added:** - -* - -**Changed:** - -* - -**Deprecated:** - -* - -**Removed:** - -* - -**Fixed:** - -* Fixed online manual not showing images. - -**Security:** - -* diff --git a/news/interp_xtype.rst b/news/interp_xtype.rst deleted file mode 100644 index 094877bf..00000000 --- a/news/interp_xtype.rst +++ /dev/null @@ -1,23 +0,0 @@ -**Added:** - -* - -**Changed:** - -* - -**Deprecated:** - -* - -**Removed:** - -* - -**Fixed:** - -* Fixed TypeError when using Nyquist interp. - -**Security:** - -* diff --git a/news/linting.rst b/news/linting.rst deleted file mode 100644 index 0a9638dc..00000000 --- a/news/linting.rst +++ /dev/null @@ -1,23 +0,0 @@ -**Added:** - -* - -**Changed:** - -* - -**Deprecated:** - -* - -**Removed:** - -* - -**Fixed:** - -* Code linted up to PEP8 and group standards - -**Security:** - -* diff --git a/news/news.rst b/news/news.rst deleted file mode 100644 index 784e7387..00000000 --- a/news/news.rst +++ /dev/null @@ -1,24 +0,0 @@ -**Added:** - -* - -**Changed:** - -* - -**Deprecated:** - -* - -**Removed:** - -* - -**Fixed:** - -* inability to find gui resources bug in py < 3.12 -* fixed date rendering in 'about' dialog box - -**Security:** - -* diff --git a/news/numpy.rst b/news/numpy.rst deleted file mode 100644 index 8cab0e07..00000000 --- a/news/numpy.rst +++ /dev/null @@ -1,23 +0,0 @@ -**Added:** - -* numpy >= 2.0 support - -**Changed:** - -* - -**Deprecated:** - -* - -**Removed:** - -* - -**Fixed:** - -* - -**Security:** - -* diff --git a/news/osx13.rst b/news/osx13.rst deleted file mode 100644 index 62cb825b..00000000 --- a/news/osx13.rst +++ /dev/null @@ -1,23 +0,0 @@ -**Added:** - -* - -**Changed:** - -* - -**Deprecated:** - -* - -**Removed:** - -* - -**Fixed:** - -* Use miniforge in CI to avoid strange error of incorrect MacOS version logged from base env - -**Security:** - -* diff --git a/news/readme.rst b/news/readme.rst deleted file mode 100644 index a023cbbd..00000000 --- a/news/readme.rst +++ /dev/null @@ -1,23 +0,0 @@ -**Added:** - -* - -**Changed:** - -* Updated install instructions in README.rst. - -**Deprecated:** - -* - -**Removed:** - -* - -**Fixed:** - -* - -**Security:** - -* diff --git a/news/recut.rst b/news/recut.rst deleted file mode 100644 index ce91ede6..00000000 --- a/news/recut.rst +++ /dev/null @@ -1,23 +0,0 @@ -**Added:** - -* - -**Changed:** - -* - -**Deprecated:** - -* - -**Removed:** - -* - -**Fixed:** - -* Re-cookiecut to include GH issues templates, getting started, and install updates - -**Security:** - -* diff --git a/news/six.rst b/news/six.rst deleted file mode 100644 index 9f5136ce..00000000 --- a/news/six.rst +++ /dev/null @@ -1,23 +0,0 @@ -**Added:** - -* - -**Changed:** - -* - -**Deprecated:** - -* - -**Removed:** - -* six dependency in run.txt - -**Fixed:** - -* - -**Security:** - -* diff --git a/news/textbox-color.rst b/news/textbox-color.rst deleted file mode 100644 index d8c98f14..00000000 --- a/news/textbox-color.rst +++ /dev/null @@ -1,23 +0,0 @@ -**Added:** - -* - -**Changed:** - -* - -**Deprecated:** - -* - -**Removed:** - -* - -**Fixed:** - -* Change background color to match system settings in `Phase Configuration`. - -**Security:** - -* diff --git a/news/tweak-install.rst b/news/tweak-install.rst deleted file mode 100644 index 72a15492..00000000 --- a/news/tweak-install.rst +++ /dev/null @@ -1,23 +0,0 @@ -**Added:** - -* no-news needed: just tweaking installation instructions - -**Changed:** - -* - -**Deprecated:** - -* - -**Removed:** - -* - -**Fixed:** - -* - -**Security:** - -* diff --git a/news/updatepcmt.rst b/news/updatepcmt.rst deleted file mode 100644 index df9be8ec..00000000 --- a/news/updatepcmt.rst +++ /dev/null @@ -1,23 +0,0 @@ -**Added:** - -* no news: using new pre-commit - -**Changed:** - -* - -**Deprecated:** - -* - -**Removed:** - -* - -**Fixed:** - -* - -**Security:** - -* diff --git a/news/updatewf.rst b/news/updatewf.rst deleted file mode 100644 index 622844e0..00000000 --- a/news/updatewf.rst +++ /dev/null @@ -1,23 +0,0 @@ -**Added:** - -* no news: modification on CI workflow - -**Changed:** - -* - -**Deprecated:** - -* - -**Removed:** - -* - -**Fixed:** - -* - -**Security:** - -* diff --git a/news/warning.rst b/news/warning.rst deleted file mode 100644 index 06065114..00000000 --- a/news/warning.rst +++ /dev/null @@ -1,23 +0,0 @@ -**Added:** - -* - -**Changed:** - -* - -**Deprecated:** - -* - -**Removed:** - -* - -**Fixed:** - -* two warnings with (1) linestyle redundantly defined and (2) no artists with labels found to put in legend - -**Security:** - -* diff --git a/news/ws.rst b/news/ws.rst deleted file mode 100644 index 59526e7b..00000000 --- a/news/ws.rst +++ /dev/null @@ -1,23 +0,0 @@ -**Added:** - -* Added Whittaker-Shannon interpolation option for grid_interpolation. - -**Changed:** - -* Use WS interpolation for Nyquist grid. - -**Deprecated:** - -* - -**Removed:** - -* - -**Fixed:** - -* - -**Security:** - -* diff --git a/news/wx3.rst b/news/wx3.rst deleted file mode 100644 index 84557478..00000000 --- a/news/wx3.rst +++ /dev/null @@ -1,23 +0,0 @@ -**Added:** - -* - -**Changed:** - -* - -**Deprecated:** - -* - -**Removed:** - -* Removed wx3 support that was previously deprecated. - -**Fixed:** - -* - -**Security:** - -* From 1c8db6e15a18074963f3484d8cb79ea675e4ed00 Mon Sep 17 00:00:00 2001 From: Yuchen Ethan Xiao Date: Mon, 17 Mar 2025 23:04:40 -0400 Subject: [PATCH 058/102] remove texinfo and edit rst --- doc/manual/.gitignore | 6 - doc/manual/acknowledgements.texinfo | 51 - doc/manual/disclaimer.texinfo | 11 - doc/manual/extractEquations.py | 156 - doc/manual/fixHTMLCode.py | 62 - doc/manual/pdfgui.html | 5560 ----------------- doc/manual/pdfgui.texinfo | 1946 ------ doc/manual/redistribution.texinfo | 19 - doc/{manual => source}/Farrow-jpcm-2007.pdf | Bin doc/{manual => source}/Proffen-jac-1999.pdf | Bin doc/source/examples.rst | 270 + doc/source/extras.rst | 118 + doc/{manual => source}/images/Makefile | 0 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doc/{manual => source}/images/originals/fig3-10.png (100%) rename doc/{manual => source}/images/originals/fig4-01.png (100%) rename doc/{manual => source}/images/originals/fig4-02.png (100%) create mode 100644 doc/source/images/plot-icon.png create mode 100644 doc/source/images/stop-icon.png rename doc/{manual => source}/pdfgui.pdf (100%) create mode 100644 news/rm_texinfo.rst diff --git a/doc/manual/.gitignore b/doc/manual/.gitignore deleted file mode 100644 index 619d5cfd..00000000 --- a/doc/manual/.gitignore +++ /dev/null @@ -1,6 +0,0 @@ -pdfgui.aux -pdfgui.cp -pdfgui.cps -pdfgui.toc -pdfgui.vr -pdfgui.vrs diff --git a/doc/manual/acknowledgements.texinfo b/doc/manual/acknowledgements.texinfo deleted file mode 100644 index a2bb875a..00000000 --- a/doc/manual/acknowledgements.texinfo +++ /dev/null @@ -1,51 +0,0 @@ -This software was originally developed by the Billinge group as part -of the Distributed Data Analysis of Neutron Scattering Experiments -(DANSE) project funded by the US National Science Foundation under -grant DMR-0520547. Developments of PDFfit2 were funded by NSF grant -DMR-0304391 in the Billinge group, and with support from Michigan State -University and Columbia University. Any opinions, findings, and conclusions -or recommendations expressed in this material are those of the author(s) -and do not necessarily reflect the views of the respective funding bodies. -Subsequent development was done in the Billinge group at Columbia University -and then in collaboration between the Billinge group at Columbia and Pavol -Juhas at Brookhaven National Laboratory. Moving forward, PDFgui will be -maintained as a community project with contributions welcomed from many people. - -Several of the examples in the tutorial part were made possible and benefited from samples -synthesized by J. F. Mitchell, and from data collected and processed by M. -Schmidt, P. G. Radaelli, and X. Qiu. - -@bigskip{} -If you use this program to do productive scientific research that leads -to publication, we ask that you acknowledge use of the program by citing -the following paper in your publication: -@bigskip{} - -@quotation -C. L. Farrow, P. Juhás, J. W. Liu, D. Bryndin, E. S. Božin, -J. Bloch, Th. Proffen and S. J. L. Billinge, -@url{https://stacks.iop.org/0953-8984/19/335219, -PDFfit2 and PDFgui: computer programs for studying nanostructure in crystals}, -@i{@w{J. Phys.:} Condens. Matter}, @b{19}, 335219 (2007) -@end quotation - -@bigskip{} -@insertcopying -@cindex copyright -@bigskip{} -As of February 2017, and the 1.1.2 release, PDFgui has moved to a shared copyright model. -@bigskip{} -PDFgui uses a shared copyright model. Each contributor maintains copyright over their -contributions to PDFgui. But, it is important to note that these contributions are -typically only changes to the repositories. Thus, the PDFgui source code, in its entirety, -is not the copyright of any single person or institution. Instead, it is the collective -copyright of the entire PDFgui Development Team. If individual contributors want to -maintain a record of what changes/contributions they have specific copyright on, they -should indicate their copyright in the commit message of the change, when they commit -the change to one of the PDFgui repositories. -@bigskip{} -The PDFgui Development Team is the set of all contributors to the PDFgui project. -A full list can be obtained from the git version control logs. -@bigskip{} -For more information please visit @url{https://www.diffpy.org} -or contact Prof. Simon Billinge at @email{sb2896@@columbia.edu}. diff --git a/doc/manual/disclaimer.texinfo b/doc/manual/disclaimer.texinfo deleted file mode 100644 index acd7dba3..00000000 --- a/doc/manual/disclaimer.texinfo +++ /dev/null @@ -1,11 +0,0 @@ -THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS -"AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT -LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR -A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT -OWNER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, -SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED -TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR -PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF -LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING -NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS -SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. diff --git a/doc/manual/extractEquations.py b/doc/manual/extractEquations.py deleted file mode 100644 index 6be47249..00000000 --- a/doc/manual/extractEquations.py +++ /dev/null @@ -1,156 +0,0 @@ -#!/usr/bin/python -import os -import shutil -import sys - -"""Read one or more texinfo files and extract any equations marked -in the code with '@EquationMark' macro as PNG files to the images -directory. -""" - -# constants - -rc = { - "directory": "../source/images", # output directory - "resolution": 72, # equation images resolution - "eqns": [], # list of raw equation codes - "tmpdir": None, # temporary directory -} - -eqlatex = r""" -\documentclass{article} -\usepackage{exscale} -\pagestyle{empty} -\setlength{\oddsidemargin}{0in} -\setlength{\textwidth}{7in} -\begin{document} -\huge -%s -\end{document} -""".lstrip() - -eqmark = "@EquationMark" - -############################################################################## -# business - - -def loadEquations(): - """Search for equation codes preceded by @EquationMark macro. - - Store equation codes in rc['eqns']. - """ - lines = [] - for f in sys.argv[1:]: - fhandle = open(f) - lines.extend(fhandle.readlines()) - # process all lines in sequence - atmark = False - attex = False - eqlines = [] - for line in lines: - bareline = line.strip().rstrip("{}") - if bareline == eqmark: - atmark = True - continue - elif atmark and bareline == "@tex": - attex = True - continue - elif attex and bareline == "@end tex": - atmark = False - attex = False - eq = "".join(eqlines) + "\n" - rc["eqns"].append(eq) - eqlines = [] - elif attex: - eqlines.append(line) - return - - -def writePNGFiles(): - from tempfile import mkdtemp - - rc["tmpdir"] = mkdtemp() - rc["directory"] = os.path.abspath(rc["directory"]) - neqn = len(rc["eqns"]) - for i in range(neqn): - fname = "eq-%02i.tex" % (i + 1) - fpath = os.path.join(rc["tmpdir"], fname) - fhandle = open(fpath, "w") - s = eqlatex % rc["eqns"][i] - fhandle.write(s) - fhandle.close() - convertToPNG(fpath) - pngsrc = fpath[:-4] + ".png" - pngdst = os.path.join(rc["directory"], fname[:-4] + ".png") - shutil.copyfile(pngsrc, pngdst) - return - - -def convertToPNG(texfile): - """Compile texfile and convert it to PNG.""" - os.chdir(os.path.dirname(texfile)) - texbasename = os.path.splitext(os.path.basename(texfile))[0] - cmd = "latex --interaction nonstopmode %r" % texbasename - os.system(cmd) != 0 and sys.exit(1) - cmd = "dvips %r" % texbasename - os.system(cmd) != 0 and sys.exit(1) - psfilename = texbasename + ".ps" - bb = getBoundingBox(psfilename) - pgbb = getPageBoundingBox(psfilename) - pt2px = rc["resolution"] / 72.0 - xpx = pt2px * bb[0] - ypx = pt2px * (pgbb[3] - bb[3]) - wpx = pt2px * (bb[2] - bb[0]) - hpx = pt2px * (bb[3] - bb[1]) - geometry = "%ix%i+%i+%i" % (wpx, hpx, xpx, ypx) - pngfilename = texbasename + ".png" - cmd = "convert -strip -density %i %r -crop %s +repage %r" % ( - rc["resolution"], - psfilename, - geometry, - pngfilename, - ) - os.system(cmd) != 0 and sys.exit(1) - return - - -def getBoundingBox(psfilename): - """Run ghostscript to obtain effective bounding box of psfilename. - - Return a list of bounding box coordinates. - """ - cmd = "gs -dNOPAUSE -dBATCH -q -sDEVICE=bbox %r" % psfilename - # gs sends bbox output to stderr - i, o, e = os.popen3(cmd) - i.close() - out = o.read() - o.close() - out += e.read() - e.close() - bb = [int(w) for w in out.split()[1:5]] - return bb - - -def getPageBoundingBox(psfilename): - """Obtain bounding box value defined in psfilename. - - Return a list of bounding box coordinates. - """ - import re - - with open(psfilename) as fp: - s = fp.read() - bbline = re.search("^%%BoundingBox: *(.*)$", s, re.M) - pgbb = [int(w) for w in bbline.group(1).split()[:4]] - return pgbb - - -def main(): - loadEquations() - writePNGFiles() - shutil.rmtree(rc["tmpdir"]) - - -if __name__ == "__main__": - main() diff --git a/doc/manual/fixHTMLCode.py b/doc/manual/fixHTMLCode.py deleted file mode 100644 index 3929573a..00000000 --- a/doc/manual/fixHTMLCode.py +++ /dev/null @@ -1,62 +0,0 @@ -#!/usr/bin/python - -import os -import re -import sys - -"""Replace all equation marks in HTML file with tag to display -corresponding PNG file. This assumes PNG files are in correct sequence. -Also fix any accented characters texinfo does not get right. -""" - -# constants - -rc = { - "directory": "../source/images", # directory with equation images -} - -eqmark = "" - -############################################################################## -# business - - -eqcnt = 0 - - -def eqreplace(mx): - """Helper function to replace equation marks. - - mx -- regular expression match object - - Return replacement string. - """ - global eqcnt - eqcnt += 1 - imgfile = "eq-%02i.png" % eqcnt - imgurl = os.path.join(rc["directory"], imgfile) - s = '

%s' % (imgurl, imgurl) - return s - - -def replaceEquationMarks(s): - """Replace equation marks in given string. - - Return modified string. - """ - s1 = re.sub(eqmark, eqreplace, s) - return s1 - - -def main(): - for f in sys.argv[1:]: - with open(f) as fp: - s = fp.read() - s1 = replaceEquationMarks(s) - if s1 != s: - with open(f, "w") as fpout: - fpout.write(s1) - - -if __name__ == "__main__": - main() diff --git a/doc/manual/pdfgui.html b/doc/manual/pdfgui.html deleted file mode 100644 index 50c9c499..00000000 --- a/doc/manual/pdfgui.html +++ /dev/null @@ -1,5560 +0,0 @@ - - - - - - PDFgui user guide, release 2.0, May 2023 - - - - - - - - - - - -

PDFgui user guide

-

2.0 release

-

May 2023

- C. L. Farrow, P. Juhás, J. W. Liu, D. Bryndin, E. S. Božin,
- J. Bloch, Th. Proffen, and S. J. L. Billinge
- -
- - - - - - - - - - -
[ < ] - [ - > ] -   - [Contents] - - [Index] - - [ ? ] -
- -

Acknowledgments

- -

- This software was originally developed by the Billinge group as part of - the Distributed Data Analysis of Neutron Scattering Experiments (DANSE) - project funded by the US National Science Foundation under grant - DMR-0520547. Developments of PDFfit2 were funded by NSF grant DMR-0304391 - in the Billinge group, and with support from Michigan State University and - Columbia University. Any opinions, findings, and conclusions or - recommendations expressed in this material are those of the author(s) and - do not necessarily reflect the views of the respective funding bodies. - Subsequent development was done in the Billinge group at Columbia - University and then in collaboration between the Billinge group at - Columbia and Pavol Juhas at Brookhaven National Laboratory. Moving - forward, PDFgui will be maintained as a community project with - contributions welcomed from many people. -

-

- Several of the examples in the tutorial part were made possible and - benefited from samples synthesized by J. F. Mitchell, and from data - collected and processed by M. Schmidt, P. G. Radaelli, and X. Qiu. -

-

- If you use this program to do productive scientific research that leads to - publication, we ask that you acknowledge use of the program by citing the - following paper in your publication: -

-
-

- C. L. Farrow, P. Juhás, J. W. Liu, D. Bryndin, E. S. Božin, J. Bloch, - Th. Proffen and S. J. L. Billinge, - PDFfit2 and PDFgui: computer programs for studying nanostructure in - crystals, J. Phys.: Condens. Matter, 19, 335219 (2007) -

-
- -

- Up to the release 1.1.2 (February 2017) the copyright was held by the - institutions that hosted the work as follows: Copyright 2006-2007, Board - of Trustees of Michigan State University, Copyright 2008-2012, Board of - Trustees of Columbia University in the city of New York. Copyright 2013, - Brookhaven National Laboratory (Copyright holder indicated in each source - file). -

- -

- As of February 2017, and the 1.1.2 release, PDFgui has moved to a shared - copyright model. PDFgui uses a shared copyright model. Each contributor - maintains copyright over their contributions to PDFgui. But, it is - important to note that these contributions are typically only changes to - the repositories. Thus, the PDFgui source code, in its entirety, is not - the copyright of any single person or institution. Instead, it is the - collective copyright of the entire PDFgui Development Team. If individual - contributors want to maintain a record of what changes/contributions they - have specific copyright on, they should indicate their copyright in the - commit message of the change, when they commit the change to one of the - PDFgui repositories. The PDFgui Development Team is the set of all - contributors to the PDFgui project. A full list can be obtained from the - git version control logs. For more information please visit - https://www.diffpy.org or contact - Prof. Simon Billinge at - sb2896@columbia.edu. -

- - -

Preface

- -

Using PDFgui and PDFfit2

-

- Redistribution and use in source and binary forms, with or without - modification, are permitted provided that the following conditions are - met: -

- -

- Redistributions of source code must retain the above copyright notice, - this list of conditions and the following disclaimer. -

- -

- Redistributions in binary form must reproduce the above copyright notice, - this list of conditions and the following disclaimer in the documentation - and/or other materials provided with the distribution. -

- -

- Neither the names of COLUMBIA UNIVERSITY, MICHIGAN STATE UNIVERSITY nor - the names of their contributors may be used to endorse or promote products - derived from this software without specific prior written permission. -

- - -

Disclaimer

- -

- THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS - "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT - NOT LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR - A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT OWNER - OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, - EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, - PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR - PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF - LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING - NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS - SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. -

- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
- 1 Introduction -   
- 2 Quick start -   
- 3 Examples and tutorials -   
4 Extras  
- 5 PDFgui reference sheets -   
Index  
- -
- - - - - - - - - - - - - - - - - -
- [ - << ] - - [ < ] - - [ Up ] - - [ > ] - - [ >> ] -      - [Top] - - [Contents] - - [Index] - - [ ? ] -
- -

1 Introduction

- - -

- PDFgui is a graphical interface built on the PDFfit2 engine, which is a - program and programming library for real-space refinement of crystal - structures based on the atomic pair distribution function (PDF) method. - PDFgui organizes fits and simplifies many data analysis tasks, such as - configuring and plotting multiple fits. PDFfit2 is capable of fitting a - theoretical three dimensional structure to atomic pair distribution - function data and is ideal for nanoscale investigations. The fit system - accounts for lattice constants, atomic positions and anisotropic atomic - displacement parameters, correlated atomic motion, and experimental - factors that may affect the data. The atomic positions and thermal - coefficients can be constrained to follow symmetry requirements of an - arbitrary space group. The PDFfit2 engine is written in C++ and accessible - via Python, allowing it to inter-operate with other Python programs. -

- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
1.1 PDFfit2  
1.2 PDFgui  
- 1.3 Availability -   
- 1.4 Installation -   
- 1.5 What is new -   
- 1.6 Community -   
- -
- - - - - - - - - - - - - - - - - -
- [ - << ] - - [ - < ] - - [ Up ] - - [ > ] - - [ >> ] -      - [Top] - - [Contents] - - [Index] - - [ ? ] -
- -

1.1 PDFfit2

- - -

- PDFfit2 is a major upgrade to PDFfit, and inherits many of its features. - PDFfit is capable of fitting a theoretical three-dimensional structure to - an experimentally determined PDF. It can simultaneously fit multiple - structures, accounting for different structural phases in a material. - PDFfit has a constraint system that allows expressing structure variables - as simple functions of fitted parameters. PDFfit structure variables - include lattice constants, data and phase scale factors, atomic site - occupation, anisotropic atomic displacement parameters (ADPs), and atomic - vibrational correlations. PDFfit has a built-in FORTRAN-style command - language that understands simple FOR loops and some built in arithmetic - functions. -

-

- The original PDFfit was written in FORTRAN-77, which imposes some - limitations on the program. For example, it uses fixed-size arrays for - internal storage. This precludes the analysis of structures with large - cells without modifying the code. Though the constraint system is - powerful, it requires that a constraint equation be accompanied by its - first derivative. This places the burden of determining the derivatives on - the user, which can introduce errors that lead to instability in the - convergence. Furthermore, the code is monolithic, not easily extensible - and hard to integrate with external programs. -

-

- The primary focus of PDFfit2 development was to remedy the limitations of - PDFfit while extending its functionality. The old PDFfit engine has been - completely rewritten in C++, and many bugs have been fixed. The new engine - uses dynamic memory allocation so that the size of the structure or extent - of the fit-range of the PDF is limited only by the physical memory - available. The constraint system has also been upgraded. The program - automatically - computes the analytical derivatives of the constraints that are required - by the minimization routine. This simplifies user input and reduces the - possibility of errors. In addition, new fitting parameters for handling - dynamic atomic correlations and experimental resolution have been - introduced as well. -

-

- Instead of rewriting the PDFfit command interpreter, which is used to - define the fitting problem and to control and run the refinement, its - functions are carried out using the Python language (https://www.python.org). Python is a powerful, cross-platform, open-source interpreted - programming language (i.e., it does not need to be compiled to run, - similar to scripting) that emphasizes object-oriented and modular design. - PDFfit2 scripts written in Python syntax take the place of PDFfit macros - and the Python interpreter can handle everything that the old interpreter - could, and more. Using Python as an interpreter allows PDFfit2 to be - combined with and enhanced by other Python libraries. We make use of this - capability with PDFgui as described below. -

- -
- - - - - - - - - - - - - - - - - -
- [ - << ] - - [ - < ] - - [ Up ] - - [ - > ] - - [ >> ] -      - [Top] - - [Contents] - - [Index] - - [ ? ] -
- -

1.2 PDFgui

- - -

- The PDFfit2 engine can be used either directly from the Python command - line, or as part of larger and more complex software applications. The - first application built on PDFfit2 is PDFgui, a graphical environment for - PDF fitting. -

-
- - - - - - - - - - - - - - - - - -
- [ - << ] - - [ < ] - - [ Up ] - - [ - > ] - - [ >> ] -      - [Top] - - [Contents] - - [Index] - - [ ? ] -
-

1.2.1 Design principles

- -

- PDFgui has been designed to provide users with an easy-to-use yet powerful - interface for fitting structure models to PDF data. It makes use of an - object-oriented architecture, which makes it highly extensible and - maintainable. This allows for powerful usability features such as - real-time plotting. PDFgui has been designed with multitasking in mind. It - is multi-threaded so that the work being done by the PDFfit2 engine does - not interfere with the tasks of the user interface. -

-

- PDFgui is written in the Python programming language. Python features a - relaxed and friendly syntax, supports “write once, run - anywhere” portability, and has extensive libraries and modules for - virtually every task. Software codes written in a variety of programming - languages can be bound into Python, which allows them to be used together. - Python is becoming a popular choice in the scientific computation - community. -

-

- PDFgui’s interface is built using wxPython (https://www.wxpython.org), the Python package for wxWidgets, a mature cross-platform GUI library. - Graphical applications written in wxPython provide a look and feel native - to the platform on which they are run. PDFgui is designed to run on - Windows, Mac OS, Linux, and all major Unix systems. -

-
- - - - - - - - - - - - - - - - - -
- [ - << ] - - [ - < ] - - [ Up ] - - [ - > ] - - [ >> ] -      - [Top] - - [Contents] - - [Index] - - [ ? ] -
-

1.2.2 Capabilities

- -

- PDFgui contains all of the functionality of PDFfit2 along with additional - enhancements for usability. Mundane tasks are handled by the program and - difficult tasks are made simple. PDFgui can manage multiple fits at once. - Each fit can have multiple experimental data sets and structure models. - Fits in a sequence can call upon other fits for their starting parameters, - and configured fits can be queued to run while the user is away. All the - initial, final, and intermediate data are stored in a platform independent - project file that can be loaded on any computer. All management tasks, - such as fit creation, configuration, modification, and visualization, can - be done through the graphical interface. -

-

- PDFgui supports space group operations. Users can define an asymmetric - unit and let PDFgui expand it to a full cell with all symmetry related - positions. PDFgui can also generate symmetry constraints for atom - positions and atomic ADPs. Users just need to specify the space group, and - the program will identify equivalent sites and generate constraint - equations for their coordinates and temperature factors to keep the - structure consistent with the symmetry requirements. This can be done - either for all atoms in the structure or for an arbitrary subset - for - example when it is known that only a certain species show a local - distortion. The code for space group definitions was provided by the - Python Macromolecular Library (mmLib, - http://pymmlib.sourceforge.net). This was extened to include non-standard space groups using the - Computational Crystallography Toolbox (cctbx, - https://cctbx.github.io). PDFgui - also supports supercell expansion of a normal unit cell. -

-

- PDFgui uses the matplotlib (https://matplotlib.org) Python package for 2D plotting of data and results. Matplotlib has a - friendly interface so the user can quickly and easily view the results of - a fitting. PDFgui lets users plot data from a series of fits and plot it - against selected meta-data (temperature, doping, etc.), plot the results - of several fits in the same window, plot the PDF in real time as the - fitting is running, plot the parameters or variables in real time as the - refinement evolves, and save plots in common image formats or export the - data to a text file. PDFgui can be configured to use one of many structure - visualization packages, such as AtomEye (http://li.mit.edu/A/Graphics/A/) or PyMOL (https://www.pymol.org). -

-

- PDFgui supports built-in macros for advanced fits. For a set of - experimental data from one system at different temperatures or doping - levels, PDFgui can expand a template fit to a series of related fits. - Another PDFgui macro makes it easy to set up boxcar fits, where the same - model is fit over different r-ranges of the PDF data. -

-
- - - - - - - - - - - - - - - - - -
- [ - << ] - - [ - < ] - - [ Up ] - - [ - > ] - - [ >> ] -      - [Top] - - [Contents] - - [Index] - - [ ? ] -
- -

1.3 Availability

- - -

- PDFfit2 and PDFgui are open source and distributed under a BSD license. - They run on Windows, Mac OS, Linux, and all major Unix systems. The source - code is freely available. For more information please contact Professor - Simon Billinge (sb2896@columbia.edu) or consult the web-page - https://www.diffpy.org. News of - updates and releases will be posted at this website and on the - diffpy-users group at - https://groups.google.com/d/forum/diffpy-users. -

-
- - - - - - - - - - - - - - - - - -
- [ - << ] - - [ - < ] - - [ Up ] - - [ - > ] - - [ >> ] -      - [Top] - - [Contents] - - [Index] - - [ ? ] -
- -

1.4 Installation

- - -

- PDFgui is included as a part of DiffPy, a suite of Python and C++ - libraries for structure analysis from diffraction data. For more - information about DiffPy products visit the project homepage at - https://www.diffpy.org. -

- - - - - - - - - - - - - - - - -
- 1.4.1 Installation for Anaconda Python -   
- 1.4.2 Configuration of structure viewer -   
- 1.4.3 Installation from sources -   
- -
- - - - - - - - - - - - - - - - - -
- [ - << ] - - [ - < ] - - [ Up ] - - [ - > ] - - [ >> ] -      - [Top] - - [Contents] - - [Index] - - [ ? ] -
- -

1.4.1 Installation for Anaconda Python

- -

- As of version 1.1 PDFgui is distributed as a pre-built package for - Anaconda Python. This method makes - it easier to distribute software updates and also results in the same - installation procedure on all supported platforms. -

-

- To install PDFgui, download and install Anaconda for Python 2.7 from - https://www.anaconda.com/download. When ready open a terminal application (or - Anaconda Command Prompt on Windows) and use the - conda package manager to install PDFgui from the - “diffpy” channel of Anaconda packages -

-
- 
-conda config --add channels diffpy
-conda install diffpy.pdfgui
-
-
- -

- The first command instructs Anaconda system to always check the - “diffpy” channel for any new software. Such configuration - allows to obtain PDFgui updates using -

-
- 
-conda update diffpy.pdfgui
-
-
- -

- It is however not strictly necessary to make the “diffpy” - channel permanent. The same effect can be accomplished by adding the - ‘--channel=diffpy’ option to either of conda install or - conda update commands. -

-

- After installation is complete PDFgui can be started from a terminal by - entering pdfgui command or on Windows by using the DiffPy - start menu. PDFgui can be also started from the “Launcher” - program that is included with Anaconda. -

-
- - - - - - - - - - - - - - - - - -
- [ - << ] - - [ - < ] - - [ Up ] - - [ - > ] - - [ >> ] -      - [Top] - - [Contents] - - [Index] - - [ ? ] -
- -

1.4.2 Configuration of structure viewer

- - -

- PDFgui can visualize 3D structures by displaying them with an external - visualization program. The visualization program needs to be specified - together with a suitable structure format in the “Edit → - Preferences” menu in PDFgui. The structure plotting feature has been - tested with the following programs: -

-
-
AtomEye
-
-

- AtomEye structure viewer, XCFG format
- http://li.mit.edu/A/Graphics/A/ -

-
-
PyMOL
-
-

- PyMOL structure viewer, PDB format
- https://www.pymol.org -

-
-
- -

- A note for AtomEye users: - -

-

- AtomEye requires its standard output is connected to a terminal. On Unix - this happens when pdfgui is started from a terminal. However - if you prefer to start PDFgui using a desktop shortcut or via “Run - Application” dialog of the window manager, you need to put the - following information to the “Edit → Preferences” menu of - PDFgui. -

-
- 
-Structure viewer executable: xterm
-Argument string: -iconic -e ATOMEYE %s
-Structure format: xcfg
-
-
-

In the above, ATOMEYE is the path to the ATOMEYE executable.

-

- For Cygwin users, the workaround is to launch the executable from a batch - file. Batch files can only run in a command window on Windows and so - AtomEye’s requirements would be for sure satisfied. In addition the - batch file can be used to adjust environment variables: -

-
- 
-atomeye.bat
-------------------------------------------------------------------------
-set DISPLAY=localhost:0
-set PATH=C:\cygwin\bin;C:\cygwin\usr\X11R6\bin;C:\ATOMEYE_DIR;%PATH%
-start A.exe %*
-------------------------------------------------------------------------
-
-
- -

- Here ATOMEYE_DIR needs to be replaced with a proper path. Make - sure that the X-server application included with Cygwin is started. -

-
- - - - - - - - - - - - - - - - - -
- [ - << ] - - [ - < ] - - [ Up ] - - [ - > ] - - [ >> ] -      - [Top] - - [Contents] - - [Index] - - [ ? ] -
- -

1.4.3 Installation from sources

- - - - -

- PDFgui sources are available in a public - Git repository at - https://github.com/diffpy/diffpy.pdfgui. Feel free to fork this project on GitHub and contribute. To use the - latest development version clone the Git repository to your computer and - install it in a development mode so that sources are used directly rather - than copied to a system location. It is also recommended to uninstall the - Anaconda package for PDFgui, so that there is no confusion as to what - version is the active one. Here are the shell commands that would do it: -

-
- 
-# Install PDFgui together with software dependencies.
-conda install --channel=diffpy diffpy.pdfgui
-
-# Make room for the version from sources.  Keep dependencies installed.
-conda remove diffpy.pdfgui
-
-# Obtain a clone of the PDFgui Git repository.
-git clone https://github.com/diffpy/diffpy.pdfgui.git
-
-# Install PDFgui sources in a development mode.
-cd diffpy.pdfgui
-python setup.py develop
-
-
- -

- To verify that PDFgui is indeed loaded from the local source repository - run -

-
- 
-python -m pydoc diffpy.pdfgui
-
-
- -

- and check the path displayed in the FILE section. The application - integrity can be verified by executing all builtin tests using -

-
- 
-python -m diffpy.pdfgui.tests.rundeps
-
-
- -

- Use git pull to bring your source directory into sync with - the latest updates in the main repository. It is recommend to afterwards - do `setup.py develop again to refresh the version metadata - associated with the program: -

-
- 
-git pull
-python setup.py develop
-
-
- -

- To revert PDFgui installation from the source-code installation back to - the pre-built Anaconda package do -

-
- 
-pip uninstall diffpy.pdfgui
-conda install --channel=diffpy diffpy.pdfgui
-
-
- -
- - - - - - - - - - - - - - - - - -
- [ - << ] - - [ - < ] - - [ Up ] - - [ > ] - - [ >> ] -      - [Top] - - [Contents] - - [Index] - - [ ? ] -
- -

1.5 What is new

- - - - -

Version 1.1, released March 2016

- -

- Improvements and modifications since the last major release 1.0-r3067 from - April 2009. -

-
-
Anaconda installer
-
-

- PDFgui is now distributed as a pre-built package for Anaconda Python. - The program is available for all platforms supported by Anaconda, - i.e., for 32 and 64-bit Linux, Mac OS X, and for 32 and 64-bit - Windows. -

-
-
upgrade for recent GUI libraries
-
-

- Source codes were updated to work with WX GUI toolkit 2.9 or later. - Fixed blacked-out text fields on Mac OS X. Fixed missing toolbar in - plot-windows on Mac OS X. -

-
-
select atoms menu
-
-

- Added “Select Atoms” context menu to the Phase - Configuration and Phase Constraints panels. This selects atom rows by - a range of indices or by atom type. Added keyboard shortcut - / for activating the atom-selection dialog. -

-
-
small enhancements
-
-

- Fixed problems with r-grid interpolation near data boundaries. - Allow use of CIF-defined space groups for symmetry constraints. Use - consistent numbering for parameters created by symmetry constraints. - Improved export data tool in plot windows to group y-arrays - that are on the same x grid. Enhanced supercell expansion to - also adjust the coordinate constraints. -

-
-
project moved to GitHub
-
-

- PDFgui source repository was converted from subversion to a Git - repository at - https://github.com/diffpy/diffpy.pdfgui. Project now uses Git tags to define software release and version - data. -

-
-
Unicode support
-
-

- Allow accented characters in project filenames and in folder paths - where located. Allow accented characters for naming the fit tree - items. Note that such projects are unlikely to work with older - versions of PDFgui. Fix failure to exit when there is some uncaught - error in the at-exit cleanup functions. -

-
-
PDFgui tests
-
-

- PDFgui installation now includes built-in tests. Added facility to - test PDFgui and all its DiffPy components. Implemented automated - testing and generation of test coverage reports when sources on GitHub - change. -

-
-
bug fixes
-
-

- Quite a few. Consult the code history at - https://github.com/diffpy/diffpy.pdfgui/commits. -

-
-
- - -

Version 1.0, released April 2009

- -

- This section describes improvements and modifications since the last - beta-release 1.0b.1792 from December 2007. -

-
-
updates and installation
-
-

- PDFgui can be installed or updated with a simple run of the - easy_install script. easy_install checks our online code repository - for any newer versions and takes care of their download and - installation. It can be also used to add future DiffPy components as - they become available. This should work for Linux, Mac and Windows. -

-
-
Windows installer
-
-

- The updated Windows package includes full installation of Python 2.5 - and script for code updates. PDFgui can be installed under normal - Python2.5 tree if it has the easy_install script. -

-
-
particle shape correction stored with phase
-
-

- The previous release of PDFgui had spherical shape correction factors - stored with PDF dataset. The new layout is more logical and allows - multi-phase refinements with separate shape corrections. -

-
-
step shape factor
-
-

- Defined new shape factor that cuts off the simulated PDF at user - defined r-limit. -

-
-
cumulative Rw
-
-

- Implemented calculation of cumulative Rw and option to show it in - PDFgui plot window. -

-
-
project post-processing
-
-

- Implemented new module ‘tui’ (text user - interface) for simple access to the data in PDFgui project files. The - ‘tui’ module can be used in - easy-to-understand Python scripts for arbitrary data extraction or - conversion. It should be useful for project files with large - temperature or compositional series of PDF refinements. -

-
-
structure visualization
-
-

- PDFgui can now show structures with any external structure viewer, - that accepts structure file as a command-line argument. -

-
-
space group representations
-
-

- Added 249 space group representations in non-standard settings. The - new representations were generated using the - cctbx library and helpful hints - from Ralf W. Grosse-Kunstleve. -

-
-
symmetry constraints
-
-

- Fixed issues with generation of symmetry requirements for the ADP - tensors. -

-
-
default ADP tensors
-
-

- PDF contributions are not counted for atoms that have ADP tensors - Uij equal zero. Atoms are now inserted with a non-zero - Uij matrix. Added warning when a phase loaded from file has - atoms with zero ADPs. -

-
-
temperature series macro
-
-

- The temperature series macro was broken for datasets at equal - temperature or when temperature contained decimal point. Improved file - and temperature sorting in the temperature series dialog. -

-
-
journal panel
-

Fixed shortcut key handling and font size issues.

-
startup option ‘--db-pdb’
-
-

- The new command-line option starts Python debugger on PDFgui crash - instead of displaying error report dialog. -

-
-
grid interpolation
-
-

- Fixed problems with r-grid interpolation appearing due to round-off - errors. -

-
-
data load on Windows
-
-

- Windows version could not read PDF datasets with NaN (not-a-number) - values in the dGr column, because NaN is not supported by the Windows - C-library. Added check for NaN-s before converting to float. -

-
-
- -
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- -

1.6 Community

- - - - -

- There are two Google groups for support and development of PDFgui and - other DiffPy software. Visit the links below for message archives or - instructions on subscription and posting. -

-
-
- diffpy-users - https://groups.google.com/d/forum/diffpy-users -
-
-

- Help on usage of PDFgui, PDFfit2 and other DiffPy packages. This group - should become a knowledge base of PDFgui user tips, tricks and - troubleshooting. Feel free to ask your question here. -

-
-
- diffpy-dev - https://groups.google.com/d/forum/diffpy-dev -
-
-

- For discussions about development and changes of PDFgui, PDFfit2 and - DiffPy library in general. -

-
-
- -
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- -

2 Quick start

- - -

- In this chapter the PDFgui layout is briefly described, followed by a - simple tutorial example, spanning the GUI functionality and aimed at - novice users. Users familiar with the basics can proceed to - Examples and tutorials, or use - PDFgui reference sheets. All the - files used in examples are available in the source distribution or can be - downloaded from the DiffPy website. -

- - - - - - - - - - - -
- 2.1 PDFgui layout -   
- 2.2 Creating a simple fit using a preexisting structure file -   
- -
- - - - - - - - - - - - - - - - - -
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- -

2.1 PDFgui layout

- - -

- Once PDFgui is invoked, a PDFgui window comes up. Its layout consists of a - “Menu Bar”, a “Tool Bar”, and a set of four panes. - The menu bar contains drop-down menus that provide various aspects of - PDFgui functionality. The tool bar features icons for commonly used - operations: creating a new project, opening an existing project, saving a - project, executing a refinement or calculation, stopping a refinement or - calculation, and making a quick plot. The four panes consist of the - “Fit Tree”, “Plot Control”, the“Current - Action” pane, and the “PDFfit2 Output” panel. These are - all shown in Figure 2.1. -

-

- The fit tree is used in setting up a fit protocol. The plot control serves - the user’s needs for graphically displaying the fits, as well as - various fit-related parameters. The content of the current action panel - changes as the refinement is being set up. It is a functional panel - through which the user configures the fit attributes, sets the fit - constraints, reviews the fit settings, displays fitting results, and also - carries out other setup steps. The progress of the PDFfit2 refinement - engine is displayed in the PDFfit2 output panel. All panels except the - current action panel are dockable windows that can be dragged across the - screen, resized and arranged to accommodate the individual visual needs of - the user. The window layout can also be controlled via the - “View” drop-down menu on the menu bar. An important part of - the PDFgui operativity is also conveniently available through mouse - operations such as select and right-click. -

-
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- -

- 2.2 Creating a simple fit using a preexisting structure file -

- - - -

- The purpose of this example is to familiarize the novice user with the - PDFgui basics. The goal is to create a simple fit of Ni PDF from a - preexisting structure file, associate a dataset with the refinement, - configure and execute a refinement, and display the result. Files to be - used in this exercise are Ni.stru and Ni-xray.gr (found in - the tutorial directory). To start, invoke PDFgui by clicking on the icon - on your desktop, selecting the program from your system’s program - menu, or by typing pdfgui in a terminal window. -

-

- First a new fit needs to be established. In the fit tree right-click the - mouse button, and select New Fit. This will generate a new fit - called “Fit 1” in the fit tree. The name of the fit is - highlighted and editable, so you need only to start typing to give the fit - a new name. The current action panel will display the pages that will hold - the fit and the results output. Note that the same action could be - achieved by selecting the New Fit option from the - “Fits” drop-down menu on the menu bar. -

-

- The next step in populating the fit tree is to load a structural model. - First, select the fit icon in the fit tree pane. Then, right-click the - mouse, invoking a drop-down menu. Select Insert Phase, which will - modify the current action panel. The same action could be performed from - the “Phases” drop-down menu on the menu bar by selecting - New Phase. In the current action panel options are offered to load - a structure from a file or to generate it from scratch. In this exercise a - preexisting structure file Ni.stru is to be loaded. -

-
- - images/fig2-01 -
-

- Figure 2.1: PDFgui window with fit tree and Plot Control panels to the - left and current action panel to the right. The fit tree panel features - the current fit and the loaded Ni structure which is selected. The - current action panel displays phase configuration within the - “Configure” tab. - -

-

- Figure 2.1 shows the PDFgui appearance at this - stage of the exercise. The current action panel has three tabs, - “Configure”, “Constraints”, and - “Results” that could be selected using mouse. These will be - returned to later. The “Configure” panel displays - configuration information from the structure file. The top portion - contains lattice parameters, phase scale factor, and a set of parameters - intended to be used to account for correlated atomic motion effects that - typically sharpen the nearest neighbor PDF peak. These are delta1, - delta2, sratio, and rcut. The spdiameter and - stepcut parameters include scatterer size effects in the PDF. These - parameters will be described later. The bottom part of the panel contains - standard unit cell content related information such as atomic species, - their fractional coordinates, anisotropic ADPs, and site occupancies. -

-

- The next step is to load an experimental data set to be fit. Selected the - fit and right-click to bring up the context menu. From the menu choose - Insert Data Set. The same action could be performed through the - “Data” menu on the menu bar. The current action panel changes - accordingly, giving an option for a data set to be loaded from a file. In - this exercise Ni PDF data obtained using synchrotron x-ray radiation - collected at 6-ID-D at the Advanced Photon Source is used. This is - contained in a file Ni-xray.gr, which is to be loaded. Note that - among the exercise files there is also a file Ni-neutron.gr, - obtained using neutron radiation at the GPPD diffractometer at the IPNS - facility at the Argonne National Laboratory. Both x-ray and neutron - datasets were collected at 300 K. -

-
- - images/fig2-02 -
-

- Figure 2.2: Appearance of a PDFgui window after a PDF dataset is - loaded. The Fit Tree panel features the current fit, loaded Ni - structure, and loaded Ni PDF dataset, G(r), which is selected. The - current action panel displays data set configuration within the - “Configure” tab. - -

-

- Figure 2.2 shows the PDFgui appearance at this - stage of the exercise. The “Configure” panel displays - configuration information from the data file. It should be noted that - depending on the software used to prepare the experimental PDF from the - raw data, the file may (or may not) contain meta-data reflecting the - experimental conditions and configuration. For example, software PDFgetX2 - and PDFgetN, which can be used to prepare PDFs from x-ray and neutron - total scattering experiments respectively, supply meta-data in the header - of the data file. PDFgui reads this information and fills the appropriate - fields in the data set configuration panel. Caution should be exercised by - the user to verify that these data indeed correspond to the experimental - conditions. In the present example, x-ray radiation is used, and so the - x-ray selection is turned on for the scatterer type. The data range, fit - range, data scale factor, maximum Q value used in Fourier transform to - obtain the experimental PDF and the experiment specific parameters are - displayed. Parameters describing experimental resolution effects, Qdamp - and Qbroad, and experimental conditions, such as temperature and doping - (used for bookkeeping and for parametric plots) are also shown. If no - meta-data are present in a data file, this information should be supplied - by the user. Note also that the changes occurred at this stage in the plot - control panel, allowing user to plot the data. This is achieved by - selecting r in the X-choice box and Gobs (the observed G(r)) - in the Y-list box and then pressing the “Plot” button. Since - no fitting has occurred so far, an attempt to plot calculated PDF profile - or a difference yields a blank plot. The data can also be displayed by - clicking the rightmost “quick-plot” button in the tool bar. -

-
- - images/fig2-03 -
-

- Figure 2.3: Adjusting data set related configuration. -

-

- Having specified the initial structure to be refined, and the data set to - be fit, we proceed to the refinement setup. First we adjust the initial - parameters and variables, and set up the constraints. The adjustments and - constraint setup are done on both the experimental data and the refined - structure levels, toggling between the corresponding - “Configure” and “Constraints” tabs. In the present - example the data related setup will be done first. -

-

- Click on the data set node (Ni-xray.gr) in the fit tree. In - Figure 2.3 the “Data Set - Configuration” panel is shown. We will adjust the fitting range, as - well as other parameters that reflect the experimental conditions. Since - there is no physical information in the region of r below the - nearest neighbor PDF peak position (as seen in the plot), and since this - region is often affected by noise and experimental artifacts, it is wise - to exclude it from fitting. We therefore set the value of the lower - boundary of the fitting range to 1.7. (Note that the units are Angstroms). - In addition, we set Qdamp parameter to a more realistic starting - value of 0.08. This is an instrument-dependent parameter is typically - obtained through a conventional calibration process at each PDF experiment - using a standard sample such as Ni or Si. Next, we select the - “Constraints” tab, and type @1 into the “Scale - Factor” edit box. This will assign refinement parameter 1 to the - data scale factor. Note that this is the syntax used for assigning the - refinement parameters in PDFfit2 engine. Similarly, assign parameter 2 to - Qdamp by inserting @2 into the appropriate edit box. This is - illustrated in Figure Figure 2.4. -

-
- - images/fig2-04 -
-

- Figure 2.4: Setting up the refinement parameters and constraints. - -

-

- Further, we set constraints related to the structural model, by selecting - the phase node (Ni.stru) on the fit tree, adjusting the initial - parameter values if necessary (not done here), and proceeding to the - “Constraints” tab. We note that the phase configuration was - performed automatically when the structure file was loaded. We assign the - refinement parameter 3 to all three lattice constants, a, b, and c, - reflecting the fact that the structure is cubic. Isotropic ADPs are - assigned to all Ni atoms in the refined cell as refinement parameter 4. - This can conveniently be done by highlighting the “u11”, - “u22” and “u33” cells for all four atoms, and - typing @4 and then pressing “Enter” on your keyboard. - The outcome is shown in Figure Figure 2.5. -

- -
- - images/fig2-05 -
-

- Figure 2.5: Setting up the refinement parameters and constraints. - -

-

- Note that constrained parameters cannot be adjusted on the - “Configuration” panel since they are no longer independent. It - should also be noted that as a part of the PDFfit2 syntax a refinement - parameter can also be defined as a math expression - f(@n1,@n2,@n3,...) where @n1 stands for fitted parameter, - and n1, n2,... are arbitrary positive integers enumerating - the parameters. This allows simple linking of related variables. For - example, since cell lengths a, b, and c are all expressed as @3, - the refined structure will remain cubic. Also note that the enumeration of - the parameters can be arbitrary, enumeration does not have to follow any - particular order. The quantities within a fit that are enumerated with the - same number will be assigned the same parameter, hence caution should be - exercised to avoid unintentional assignment of the same parameter to - physically different quantities. Automatic parameter assignment (see - further below) is done in such a way as to disallow for such situations to - happen. If assignment is done in part manually, in particular for complex - setups, it is recommended to verify that the parameter assignment is done - correctly. -

-
- - images/fig2-06 -
-

- Figure 2.6: Reviewing the fit parameters and conditions. -

-

- The setup for the present example is now completed. By selecting the fit - node on the fit tree the current action window shows - “Parameters” tab, which displays the used refinement - parameters for review, Figure 2.6. It shows the - initial values, and allows for updates and for refinement parameters to be - released or fixed depending on whether the corresponding - “Fixed” box is unchecked or checked, respectively. The - “Refined” column, which is currently empty, will be populated - with the refined values of the parameters with the fit completes. If the - initial parameter values are to be changed, using “Apply - parameters” button will update the values of the parameters on all - relevant “Configuration” panels. The refinement is executed by - clicking the “gear” icon on the tool bar. The refinement can - be stopped prematurely by clicking on the “stop” icon on the - tool bar. During the refinement the refinement progress will be directly - reported in the PDFfit2 Output panel. This is illustrated in - Figure 2.7. -

-
- - images/fig2-07 -
-

- Figure 2.7: While the refinement is running, the refinement progress is - displayed in the PDFfit2 Output panel. - -

-

- After the fitting is completed, the fit summary is provided in the - “Results” tab of the current action panel associated with the - fit node. Similarly, if the “Results” tab is displayed when - Ni.stru or Ni-xray.gr are selected, values of all - corresponding refined parameters for the converged model are displayed. -

-

- If the fit results are acceptable, one or more refined values could be - copied to become new initial parameters for possible further refinement, - where appropriate. This is be done in the “Parameters” tab of - the fit by highlighting refined parameters to be copied, right-clicking, - and and selecting Copy Refined To Initial. This is illustrated in - Figure 2.8. Note that you loose the original - starting values when copying values in this way, which may make it - difficult to reproduce the fit. -

-
- - images/fig2-08 -
-

- Figure 2.8: Updating the set of initial values of refined parameters. - -

-

- The fit can be displayed graphically by clicking at the “quick - plot” icon on the tool bar. Alternatively, desired items to be - displayed can be selected from the plot control and plotted on the screen. - Depending on whether the structure or the data are selected on the fit - tree, either refined structural parameters or the experiment related - parameters and fit could be plotted. An example of the fit display is - shown in Figure 2.9, and a selected parameter - plot vs iteration step in Figure 2.10. If the - plotting window remains open while the fitting is in progress, the content - will be updated after each fit iteration. -

-
- - images/fig2-09 -
-

- Figure 2.9: An example of PDFgui plotting capabilities: displaying a - fit. - -

-
- - images/fig2-10 -
-

- Figure 2.10: An example of PDFgui plotting capabilities: displaying a - parameter. - -

-

- PDFgui is furnished with “Journal” capability, which can be - found under the “View” menu, and represents a convenient way - to archive project-related notes, as illustrated in - Figure 2.11. These notes can be exported as a - text file, or saved along with the entire project for future reference. -

-
- - images/fig2-11 -
-

- Figure 2.11: Using “Journal” feature can be a convenient - way for taking notes. - -

-

- The project can be saved at any stage in its present configuration through - choice of Save Project as or Save Project as appropriate - from the “File” drop-down menu. The PDFgui project file has - “ddp” extension. In addition to saving a project, various - parts of the project, both structure related and data related, can be - exported to external files by making an appropriate selection from the - “Phases” and “Data” drop-down menus. The phases - (starting or converged) can be saved in one of many formats. The model PDF - profile can be exported through “Data” menu and will be saved - as a five-column “.fgr” file. The first four columns are - r, G(r), dr, and dG(r), and the fifth column - is the difference curve between the data and the model. Note that the - model PDF and the difference are only calculated within the user-specified - fitting range. -

- -
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- -

3 Examples and tutorials

- - - -

- In this chapter we present series of examples and tutorials aimed at users - already comfortable with the GUI, to provide training in advanced GUI - features designed for most common modeling situations, such as building - the structure from scratch, calculating the PDF based on a given - structure, linking fits, and creating and executing a series of fits on a - sequence of data sets. -

- - - - - - - - - - - - - - - - - - - - - -
- 3.1 Building structure model using crystal symmetry -   
- 3.2 Calculating PDF from a structure -   
- 3.3 Sequential fitting -   
- 3.4 Nanoparticle structure -   
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- -

3.1 Building structure model using crystal symmetry

- - - -

- The purpose of this example is to demonstrate to the user the symmetry - expansion capabilities of PDFgui. The goal is again to create a simple fit - of Ni PDF, but this time from scratch rather than from a preexisting - structure file. The focus will be on the symmetry expansion of the - structure, and the steps that are described earlier in - Creating a simple fit using a preexisting structure file - are left for the user to recreate. File to be used in this exercise is - Ni-xray.gr. To start, invoke PDFgui. -

-

- To begin, a new fit again needs to be established by right-clicking the - mouse button on the fit tree pane, and selecting New Fit. This will - generate a new fit called Fit 1 as in the previous example. The next step - in populating the fitting tree is to introduce a structural model. This - time a new phase will be added and the model built up from scratch. Select - the fit icon in the Fit Tree pane. Then right-click the mouse and select - Insert Phase, which will modify the current action panel. In the - current action panel options are offered to load a structure from a file - or to generate it from scratch. Select “New” to build up - structure from scratch. The Fit Tree will be populated with a new item - “New Phase”. Rename this phase to “Ni fcc”. The - current action panel now displays default phase configuration with - “dummy” values and no atoms. Edit the lattice parameters and - set them to reflect the symmetry, in this case set the lengths to 3.52 - Angstroms and all the angles to 90 degrees. Pressing “Tab” on - the keyboard will take you from one form-field to the next. To introduce - new atoms right-click with your mouse onto elem tab in the Phase - Constraints grid, and select desired number of atoms in the asymmetric - unit via the dialog box that pops up. For the Ni case, select one row - only. A new row will then show up in the table and the name of the element - will be highlighted. Type in Ni for the element name. It is - important that the element name is typed in correctly, as this is further - used to search a database for the scattering characteristics of that - site(1). Further, highlight cells in the - u11, u22, and u33 columns and type in the initial - value 0.0025. -

- -

- Now right-click with the mouse on the element name, and select - “Expand space group...” option. A dialog box will appear, as - shown in Figure 3.1, requesting space group - information and the choice of origin. Choose “Fm-3m” in the - choice box and hit enter. You can also type in the choice box - “Fm-3m” or “225”, the space group number. This - will expand the unit cell to four Ni sites with the proper symmetry. -

-
- - images/fig3-01 -
-

- Figure 3.1: Expanding the unit cell using space group information. - -

-

- In order to set the symmetry constraints for the refinement, select - “Constraints” tab, highlight all the atoms, and right-click to - invoke a menu. Note that hitting “Control” and “A” - simultaneously will select all the atoms if the grid is active. (If the - fit tree is active, it will select all tree items). Click on - “Symmetry constraints...”, and a dialog box will appear asking - for the space group to be used and whether you want the positions and/or - the thermal parameters to be constrained, as shown in - Figure 3.2. The default is to use the space - group used for expansion, and to constrain everything according to the - symmetry. Since all the positions are special, these will not be refinable - by symmetry, and the thermal parameters will be isotropic. The program - will assign parameters according to symmetry using default names that can - be renamed and/or reassigned by the user. To be consistent with the naming - from the first example, one could assign the lattice parameters as - @3 and the isotropic ADPs as @4. Note that parameters can be - quickly renamed or consolidated in the “Parameters” panel of - the fit node using the right-click menu. It is important to note that the - table reflecting constraints is the only place that program refers - to for the symmetry. What is written there will be used, and if the table - is tampered with, then the original symmetry obtained using symmetry - expansion feature will not be preserved. Therefore, the expansion - tool represents a convenience tool and nothing more than that. The - remaining steps of this example are identical to these described in - Creating a simple fit using a preexisting structure file. -

-
- - images/fig3-02 -
-

- Figure 3.2: Setting up symmetry constraints to be used in a refinement. - -

-
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- -

3.2 Calculating PDF from a structure

- - -

- There is often a need for obtaining a calculated PDF profile for a given - structure instead of performing a fit. In order to carry out a - calculation, an underlying structure needs to be specified. This can - either be loaded from a file or generated from scratch. Suppose that we - have a Ni structure populating a fit tree using steps described in either - Creating a simple fit using a preexisting structure file - or in - Building structure model using crystal symmetry, and that we would like to calculate Ni PDF using neutron radiation. - Highlight the Ni structure on fit tree. Either right-click and select - Insert Calculation or select New Calculation from - “Calculation” menu. The current action panel will display - information very similar to that when a data set is loaded, as shown in - Figure 3.3. -

-
- - images/fig3-03 -
-

- Figure 3.3: An example of the calculation configuration panel. - -

-

- Now specify conditions to be used for the calculation, such as radiation - type, calculation range and corresponding r-grid size, as well as - instrument resolution and maximum momentum transfer parameters. For the - later two, the default values of parameters could be used, or values could - be specified that closely mimic the experimental conditions on some - particular instrument of interest. After the conditions are set, the gear - icon on the tool bar can be used to execute the calculation (or - alternatively select Run Selected Calculation from the - “Calculations” menu). For our exercise, select - Neutron scatterer type. To mimic the experimental data used earlier - in the tutorial, select for example 0.01 for the r-grid size, and - use 0.08 and 25.0 for resolution and maximum momentum transfer parameters - respectively. Execute the calculation and observe the result by clicking - on the quick plot icon on the tool bar. To export the calculated PDF, use - the Export Selected Calculation choice on the - “Calculations” menu. -

-
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- -

3.3 Sequential fitting

- - -

- In many practical situations there is a need to set a series of - refinements that are linked in a sequence. In what follows we will - describe multi-stage fitting capabilities of PDFgui, followed by - description of three pre-made macros that implement sequential fitting: - fitting of r-series on a single data set, temperature series on a - set of data corresponding to various temperatures, and a doping series on - a set of data corresponding to samples whose chemical content changes in - some systematic way. These macros can be accessed from the menu bar, - “Fits” menu, Macros selection on the drop-down menu. -

- - - - - - - - - - - - - - - - - - - - - - - - - - - -
- 3.3.1 Multistage fitting -   
- 3.3.2 Sequential fitting of incremental r-series -   
- 3.3.3 Sequential fitting of temperature series -   
- 3.3.4 Sequential fitting of doping series -   
- 3.3.5 Advanced post-processing of sequential refinement -   
- -
- - - - - - - - - - - - - - - - - -
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- -

3.3.1 Multistage fitting

- - -

- Here we describe how to string together several fits. To begin, create a - fit as explained earlier. We assume this fit is named “Fit 1”. - The next step is to copy the fit. This is achieved by right-clicking on - the fit node in the the fit tree, and selecting “Copy” option - from the pop-up menu. Once this is done, the fit can be pasted by - selecting either “Paste Fit” or “Paste Linked Fit” - from the pop-up menu. We will link the fits manually for the sake of - instruction, so select “Paste Fit”. (“Paste Linked - Fit” will do all of what follows automatically.) Selecting - “Paste Fit” will create “Fit 1_copy”, a copy of - “Fit 1” in the fit, which has the. The next step is to link - the fits. Select the new fit node on the fit tree. All aspects of the fit - are duplicated in the new fit, but so far are not associated with the - original fit. -

-

- In the “Parameters” panel, select the entire - “Initial” column. Type “=Fit 1” and then press - “Enter”. The “Initial” values of the parameters - should now read “=Fit 1:n”, where n is the index of the - parameter. This brings us to the linking syntax. A parameter in this fit - can be linked to any other parameter in any other fit with - “=name:index” syntax. Here, “name” is the name of - another fit to which the link is made, and “index” is the - index of a parameter in that fit. If “:index” is omitted, it - will default to the index of the parameter one is linking from. A linked - parameter uses the refined value of the link as its initial value, - or the initial value if the linked parameter is not yet refined. An - example of this is shown in Figure 3.4. -

-
- - images/fig3-04 -
-

- Figure 3.4: An example of linked fits. The output of a converged fit - will be fed into the succeeding fit in the sequence as an input. - -

-

- Now that we have a linked fit, we can change it in some aspect. We could - delete and replace the data set or phase, or we could or we can add - parameter to see if we can improve the fit, without modifying the - configuration of the original fit. Here we will add additional parameters - to improve the fit. If our Ni example was used and copied in this - exercise, one can select Ni.stru phase of “Fit 1_copy” - and introduce parameter delta2 by inserting “@5” in the - appropriate box of the “Constraints” tab of that phase. This - is a quadratic atomic correlation factor, a parameter related to the - correlated motion of atoms, and as such should help in sharpening up the - nearest neighbor PDF peak in the model PDF profile. Highlight the fits on - the fit tree by holding down “Ctrl” on the keyboard while - selecting each in sequence. Alternately, select a single fit and hit - “Ctrl”+“Shift”+“A” simultaneously on - the keyboard. Once the fits are selected, run them by pressing the - “gear” icon in the tool bar. Only the highlighted fits will be - executed. The fitting will proceed in stages, so the first fit is executed - first, and, after it is converged, the second one. After the fitting of - the sequence is over, you may plot the results in the same window by - selecting both data set nodes. Change the offset in the plotting window to - 0 and plot Gcalc versus r. Notable is a sharper nearest - neighbor PDF peak in the second fit, improving the fit to the Ni data - compared to the “Fit 1” achievement. -

-

- We note here that there is also a linear atomic correlation factor - delta1. This one is appropriate to use in cases of high - temperature, while delta2 is more appropriate for the case of low - temperatures. An alternative way to include the correlated motion effects - on PDF is to introduce sratio parameter that defines low-r - to high-r PDF peak ratio, and rcut limit needs to be - specified that defines a cutoff distance. The two approaches of accounting - for correlated motion should not be used simultaneously. See the - PDFgui publication and references therein for a more thorough description - of these parameters. -

-
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- -

3.3.2 Sequential fitting of incremental r-series

- - - -

- In certain modeling situations the user could benefit from fitting a data - set through a series of refinements that differ one from another by the - corresponding fitting ranges. This could either be a case when upper - r-limit is to be changed incrementally, or when a fixed width - r-window is to be defined for a box-car fitting approach. An - example of this when one wants to study the details of the local- to - average-structure crossover in a complex material. PDFgui has a - pre-written macro that automates the setup of this type of refinement. We - will illustrate these capabilities through a simple Ni example. -

-

- Generate a complete fit, including a phase and a dataset, as explained in - Creating a simple fit using a preexisting structure file. Select the fit from the fit tree. From the “Fits” menu, - select Macros, and choose “r-Series” option. The - Current Action panel will display simple setting requirements, arranged in - two rows of three dialog boxes each, that need to be filled with values to - be specified by the user. An example of this is shown in Figure - Figure 3.5. -

-

- The first row deals with the increment setup of the upper r of the - refinements. User should specify the first and the last fit maximum - r-value, and corresponding step (increment), all in units of - Angstroms. In the second row information is needed to specify the lower - r refinement limit. Again, the user sets the first and the last - value, and step. This allows for a box car of either fixed or variable - width to be defined. If the second row is left blank, the corresponding - refinement series will be with incremental maximum r only, and - fixed lower limit. For the purpose of this exercise lets perform - incremental fitting of Ni-data with 4 steps total, and fixed lower limit. - To achieve this, type 5 for the first upper limit, 20 for the last upper - limit, and the step of 5 Angstroms. Leave the second row blank. Once this - is done, make sure that the Ni fit, which in this situation serves as a - template, is highlighted in the fit tree, and then click “OK” - in the current action panel. This will generate 4 new fits below the - original fit, and these four fits will constitute your series, with - desired incremental limits. Select all four of them and execute the - refinement. Once the sequence is done, you can review the results using - the plot control. -

-
- - images/fig3-05 -
-

- Figure 3.5: Appearance of the setup panel for specifying an incremental - r-series fit conditions. - -

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- -

3.3.3 Sequential fitting of temperature series

- - - -

- Frequently, one must handle a large number of data sets originating from a - single sample collected at various temperatures. One of the common - modeling schemes in such cases is to perform sequential fitting of such - data series, which is known to yield well behaved modeling parameters. - PDFgui has a pre-written macro that allows for this modeling situation to - be accommodated. -

-

- We will describe the procedure using an example of a temperature series of - data collected on LaMnO3 at various temperatures from 300 K to 1150 K at - NPDF instrument at LANSCE at Los Alamos National Laboratory. This material - exhibits Jahn-Teller (JT) order-disorder phase transition just above 700 - K, where the long range orbital order is lost at high temperature, but the - local JT distortion survives. The formal space group does not change at - this transition. -

-

- To begin, from the “File” menu use - Open Project selection to open lmo-template.dpp project from - the tutorial directory. This project consists of a fit called - lmo-pbnm , which will serve as a template and which contains - Pbnm phase of LaMnO3 and a 300 K data set. The fit refinement is - set up to cover 1.7-19.5 Angstroms range, and all the parameter values are - set to their converged values for this temperature. The fit setup uses - isotropic ADPs for all atomic sites. In the same directory data - corresponding to various temperatures exist, in particular 300K.gr, - 550K.gr, 650K.gr, 700K.gr, 720K.gr, - 730K.gr, 740K.gr, 750K.gr, 800K.gr, - 880K.gr, 980K.gr, 1050K.gr, 1100K.gr, and - 1150K.gr. We will establish a T-series fit sequence. Select - Macros - from the “Fit” menu on the menu bar, and choose - “Temperature Series”. The current action panel will reflect - the selection. A tool is provided that allows for data sets to be added. - Click on “Add” button. Using “Shift” and - mouse-select operation you should select all the data sets mentioned in - the above list, except the 300 K one, as this is already in the template - fit, and then press “Open”. All the data sets will be loaded. - Since the files contain meta-data, as mentioned earlier, the GUI is going - to pick up temperature information from the files. User should verify that - the information is correct. The data can be ordered by temperature by - clicking the “Temperature” header. -

-
- - images/fig3-06 -
-

- Figure 3.6: Setting up a T-series sequential refinement for LaMnO3. - Ordering by temperature will ensure that the fits are linked correctly. - -

-

- Order the data by temperature (Figure 3.6), as - otherwise the series of fits that is to be automatically generated in the - next step will be linked in an arbitrary way in which the data were - loaded, rather than to reflect the scientific logic. There should be 13 - data sets. Next, ensure that the template fit is selected on the fit tree. - If this is the case, the “OK” button becomes clickable. - Clicking on the “OK” button will generate a sequence of linked - fits in the fit tree in the order of the temperature increase. Each fit is - linked to the previous, except for the template fit for the 300 K data. - Highlight all the fits in the fit tree to start the sequential refinement - of the T-series. The results can then be displayed in Fit Control such - that various converged fit parameters are plotted versus temperature. -

-

- In terms of the science behind the LaMnO3 example, it is interesting to - plot isotropic ADP of the oxygen at general position. Select all the - phases on the fit tree by selecting one and then hitting the - “Control”, “Shift” and “A” keys on - your keyboard simultaneously. This will select all the phases at once. On - the plot control choose the temperature for x axis, and select the - Uiso of O2 (for example atom 20) for the y axis. Clicking - “Plot” will display the plot of Uiso(20) vs T. -

-
- - images/fig3-07 -
-

- Figure 3.7: Displaying the refinement results as a function of external - parameter: T-series refinement of LaMnO3, example of isotropic ADP of - oxygen atom on general position in Pbnm setting. Notable are the - offsets just above 700 K (Jahn-Teller transition), and at around 1000 K - when sample converts from orthorhombic to rhombohedral symmetry. - -

-

- Despite quite high temperatures, an onset of the static offset above the - transition temperature is clearly marked by this parameter, as apparent in - Figure 3.7. Curious user could repeat the same - T-series refinement restricting the refinement range upper limit to say - 5-6 Angstroms and observe the outcome. The refinement sequence execution - should be very quick in this case. -

-
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- -

3.3.4 Sequential fitting of doping series

- - - -

- Fitting a series of PDF data that correspond to a set of samples with - related chemistry, such as various doping series, represents another - important sequential modeling aspect that is supported in PDFgui. -

-

- We will describe the procedure using an example of a series of data - collected on LaMnO3 and series of Ca-doped LaMnO3 samples with various Ca - content from 0 to 0.28 at GEM instrument at ISIS, UK. To begin, from the - “File” menu use Open Project selection to open - lcmo-template.dpp project from the tutorial directory, which has an - initial setup for this exercise. Note the letter c in the file - name, in contrast to the name used in the previous example. This project - consists of a fit called lcmo-pbnm, which will serve as a template - and which contains Pbnm phase of LaMnO3 and a 10 K data set, - x000t010q35.gr. The difference here with respect to the template - used in the previous example is that Ca sites are introduced in the - structure, but are assigned zero occupancy. However, existence of the Ca - dopant species in the structure of the template is essential for the macro - to operate. Also, upper limit used in Fourier transform for obtaining this - set of data is 35 inverse Angstroms, in contrast to 32 inverse Angstroms - in previous example. Since different instrument was used, the value of - Qdamp is different than in previous example. -

-
- - images/fig3-08 -
-

- Figure 3.8: After loading of the Ca-doping data series of LaMnO3 - system, proper doping assignment needs to be carried out, as the doping - levels introspected from the file names in this example incorrectly - reflect the scientific situation. Note that dopant atom has to be - present in the template seed used to generate the linked sequence of - fits. - -

-

- In the same directory data corresponding to various Ca contents exist, - collected at 10 K temperature, in particular x004t010q35.gr, - x012t010q35.gr, x016t010q35.gr, x020t010q35.gr, - x024t010q35.gr, and x028t010q35.gr. It should be noted at - this point that the data files do not contain any relevant meta-data in - the file headers. However, the doping level is somehow encrypted into the - file names. We will establish a doping series fit sequence. Select - Macros from the “Fit” menu on the menu bar, and choose - “Doping Series”. The current action panel will reflect the - selection. The base element and dopant need to be specified. A tool is - provided that allows for data sets to be added. Click on “Add” - button. Using “Shift” and mouse-select operation you should - select all the data sets mentioned in the above list, and then press - “Open” button. All the data sets will be loaded. The GUI will - introspect both the file names and files themselves in attempt to obtain - the doping (or in previous example temperature) information. Since the - files do not contain meta-data, as mentioned earlier, the GUI is going to - pick up doping information from the file names. The user should verify - that the information is correct. In this particular case the doping - information will not be correctly picked up, as for example 004 from the - name is meant to be 0.04 doping, and the GUI would try to interpret it as - 4.0 doping. Similarly 028 would be interpreted as 28.0, while it was - intended to mean 0.28 doping. These values should be edited and fixed - manually by clicking on the corresponding values and simply typing in the - correct values (Figure Figure 3.8). The data - can be ordered by doping by clicking the header. After you are done with - editing, order the data by doping, as otherwise the series of fits that is - to be automatically generated in the next step will be linked in an - arbitrary way in which the data were loaded, rather than to reflect the - scientific logic. There should be 6 data sets (with the initial x=0.0 data - set there will be 7 chained fits total after this setup is done). Next, - ensure that the template fit is selected on the fit tree. If this is the - case, the “OK” button becomes clickable. Clicking on the - “OK” button will generate a sequence of linked fits in the fit - tree in the order of the Ca content increase. Highlight all the fits in - the fit tree to start the sequential refinement of the doping series. -

-
- - images/fig3-09 -
-

- Figure 3.9: Sequence of refined parameters, such as lattice constants, - can be plotted vs doping using PDFgui plotting facilities. Figure - features lattice parameter b in Pbnm space group setting - for series of Ca-doped LaMnO3 samples for doping concentrations between - 0 and 0.28 at 10 K temperature. - -

-

- After the convergence is achieved for all the fits in the fit tree, the - results can be displayed graphically such that various converged fit - parameters are plotted versus Ca content. An example is provided in Figure - Figure 3.9 - featuring one of the lattice parameters. -

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- -

- 3.3.5 Advanced post-processing of sequential refinement -

- - - - -

- While PDFgui allows to collate data from a series of sequential - refinements, there are many data query options that are not possible or - very tedious with a GUI. A particularly tedious task would be to extract - bond lengths for every temperature refined in a large series. The GUI - could supply menus for these tasks, but there are just too many options to - serve them all. In fact, the GUI just does not seem to be suitable - interface and things are much easier and more flexible to accomplish with - Python scripts. -

-

- The idea is to setup and run sequential refinement with PDFgui, but to do - complicated data extractions with simple Python scripts. The PDFgui - installation includes a ‘tui’ (Text User - Interface) module that allows simple access to the data in a PDFgui - project. -

-

- As a first example, let us assume that a converged sequential refinement - from - Sequential fitting of temperature series - has been saved under the same name as lmo-template.ddp. The - following Python script extracts temperatures and refined values of the - lattice parameter c -

-
- 
-# python script
-from diffpy.pdfgui import tui             # import the tui library
-prj = tui.LoadProject('lmo-template.ddp') # read PDFgui project file
-temperatures = prj.getTemperatures()      # list of temperature values
-phases = prj.getPhases()                  # list of phase objects
-tcount = len(temperatures)                # number of temperature points
-
-for i in range(tcount):
-    Ti = temperatures[i]
-    # get the refined lattice parameter c
-    ci = phases[i].refined.lattice.c
-    print(Ti, ci)
-
-
- -

- Save the example above to a file, say “lmo_refined_c.py” and - run it as -

-
- 
-python lmo_refined_c.py
-
-
-

- Note that the script cannot load the unmodified - lmo-template.ddp file, because it does not have any refinement - results. -

- -

- The tutorial directory contains an advanced script - “tui_mno_bond_lengths.py”, which extracts the shortest Mn-O - bond lengths from the same PDFgui project. Please, see the comments in the - script for detailed explanation. -

-

- To learn more about the tui module and about the objects and functions - that it returns, please see the API documentation for diffpy.pdfgui at - https://diffpy.github.io/diffpy.pdfgui. -

-

- Feel free to ask at the - diffpy-users - group if you need help with data extracting scripts. -

-
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- -

3.4 Nanoparticle structure

- - - -

- Determining the structure of a nanoparticle is notoriously difficult. - Diffraction experiments on nanoparticle samples yield broad diffraction - patterns that are hard to analyze using conventional crystallographic - approaches. The PDF analysis of nanoparticles is becoming increasingly - common. The PDF of a nanoparticle features sharp peaks conveying - structural information. The PDF signal gets damped at higher distances due - to the diminished number of pairs in the nanoparticle structure that - contribute to those distances. For certain simpler cases when - nanoparticles can be assumed to have spherical shape, characteristic - parameters such as nanoparticle diameter can be obtained. -

-

- PDFgui is capable of modeling the effect of the finite nanoparticle size - using a spherical shape factor. Relevant PDF parameter is - spdiameter which is the diameter of the nanoparticle. This - parameter is highly correlated with various other parameters one would - like to refine, such as anisotropic ADPs, scale factors, correlated motion - parameters and so on. The refinement procedure is therefore rather - delicate and the solutions are not as robust as we are used to in cases of - crystalline materials. -

-

- To illustrate the program capabilities we present a case of CdSe - nanoparticle approximately 3nm in size. It useful to have PDF data for a - crystalline reference, where available/applicable. In this exercise we - start from a prepared project file CdSe-nano.ddp. This project - contains two fits: the first one is a bulk CdSe reference, and the other - pertains to the CdSe nanoparticle. For consistency the PDFs of both bulk - and nano samples were obtained using Qmax of 14 inverse Angstroms, - although the bulk material PDF could have been processed using a higher - value. Synchrotron x-ray radiation was used to obtain the data at 300 K, - based on an experiment carried out at 6-ID-D at the Advanced Photon Source - at Argonne National Laboratory. The structure used for both data sets is - wurtzite, space group P63mc. From calibrations on Ni standard - Qdamp value of 0.0486 was obtained and is used here. -

-

- We first carry out a refinement on the bulk reference. This is carried out - over a range from 1.7 to 19.8 Angstroms, using 7 parameters: lattice - parameters a and c (@1 and @2 respectively), - selenium z fractional coordinate (@11), isotropic ADPs for - Cd and Se (@21 and @23 respectively), the data scale factor - (@100), and finally correlated motion related quadratic term - coefficient delta2 (@200). The converged fit results in - parameter values that can be further used for reference when modeling the - nanoparticle data. We note that while the fit is reasonable, the values of - the isotropic ADPs are enlarged. The fit can be further improved if - anisotropic ADPs are introduced, although the z-direction related - components will remain enlarged due to the stacking disorder present in - the structure. The referent value of 5.69 for delta2 will be used - as a starting value for the nanoparticle fit. -

-

- In the nanoparticle refinement we will use the same starting values for - all the parameters, except for delta2 and the nanoparticle - diameter, spdiameter. The former is set to 5.69, and the later to - 25 Angstroms. In other cases an approximate value of the spherical - nanoparticle size is usually known, and it is the best to start from a - reasonably good guess. Refining the nanoparticle data reveals nanoparticle - diameter of approximately 30 Angstroms, as further illustrated in - Figure 3.10. Enlarged values of isotropic ADPs - are again observed, and the fit is reasonably good. Further improvements - can be obtained by introducing anisotropic ADPs, where again values - related to the z-direction will remain abnormally large most probably due - to the stacking related disorder. A detailed description of this system - and successful PDF modeling can be found in this publication: - Quantitative size-dependent structure and strain determination of CdSe - nanoparticles using atomic pair distribution function analysis. -

-
- - images/fig3-10 -
-

- Figure 3.10: Fitting the structure of a nanoparticle: 3nm CdSe - nanoparticle example. - -

-

- In general, a successful fitting scenario depends on particular details of - a structural problem one is determined to solve. The problem of - determining the structure of a nanoparticle remains difficult. PDFgui is - not intended to necessarily provide the solution, it is rather a - helpful tool in the process of determining new details and exploring the - space of possible solution candidates, yielding success in some instances. -

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4 Extras

- - - - - - - - - - - - - - - - - - -
- 4.1 PDF plotting -   
- 4.2 Displaying the structure -   
- 4.3 Advanced usage and special needs -   
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- -

4.1 PDF plotting

- - -

- Plotting capabilities of PDFgui are provided through the plot control - panel and the quick-plot icon on the tool bar. A quick-plot is created by - selecting a node in the fit tree and then clicking the quick-plot icon in - the tool bar. The same quick-plot can be created by middle-clicking on a - node in the fit tree. -

-

- The plot control allows for selection of x and y coordinates - for plotting. The actual quantities that could be assigned to the - coordinates is determined by selection of either Fit, or Phase, or Data on - the fit tree. The choices for x and y coordinates varies - depending on what is selected on the fit tree. Special options like index, - temperature and doping are available as choices for x in cases of - plotting multiple fit results from sequential fitting protocols. The plot - window provides essential functionality such as zoom, pan, cursor - coordinate tracking, and shifts. Features such as saving, exporting and - printing are also available. The principal intent of the plotting - functionality is to allow quick access to the fitting results to enhance - the scientific process. If data is selected on the fit tree, the user can - plot various aspects of the PDF function, such as data, model and - difference PDF profiles as a function of inter-atomic distance r. - If the fit or the phase are selected, then various parameters, both - structural and internal can be plotted instead. Since several formal - plotting examples were given through the tutorial exercise, and having - simplicity of usage in mind, no other plotting examples are provided, - hoping that the usage is sufficiently simple for users to master - individually with ease. An example plot of Rw vs refinement step is shown - in Figure 4.1 for Ni example. -

- -
- - images/fig4-01 -
-

- Figure 4.1: Plotting window featuring Rw vs refinement step for Ni - example. The basic functionality for manipulating the plot is provided - through icons on the tool bar of the plotting window. - -

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- -

4.2 Displaying the structure

- - - -

- For those users with a structural visualizer available in their system - configuration, PDFgui allows for initial or refined structures to be - visualized by passing required structural information that program. This - is achieved by highlighting a desired phase on the fit tree, and then - selecting Plot Initial Structure or - Plot Refined Structure from the “Phases” drop-down - menu. The quick-plot button (or middle-click) will also invoke the - structure viewer with the refined structure, or initial structure if the - refined structure does not yet exist. The control of the visualization is - dependent on the viewer used. The viewer can set under the - “Edit->Preferences” menu, see full details in - Configuration of structure viewer. -

- -

- An example Ni structure visualization with AtomEye is shown in - Figure 4.2. -

-
- - images/fig4-02 -
-

- Figure 4.2: Using AtomEye functionality (if installed on your system) - for 3D visualization of the initial and refined PDF structures: example - of Ni structure. - -

-
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- -

4.3 Advanced usage and special needs

- - - -

- The PDFgui is designed to accommodate most common modeling situations. - However, it does not encapsulate all the capabilities available within the - modeling engine, such as calculation of differential PDFs, handling atoms - with special scattering properties, etc. Advanced usage of PDFfit2 engine - to resolve any such special modeling need that user may have is available - through usage of Python scripts in the expert command line mode, similar - to that featured in the PDFFIT program. Handling these situations requires - detailed knowledge of the PDFfit2 syntax based on Python, which is beyond - the scope of this user guide and will be described elsewhere. Refer to the - PDFfit2 API (https://www.diffpy.org/doc/pdffit2 - and the diffpy-users group (https://groups.google.com/d/forum/diffpy-users) for help with PDFfit2 scripting. -

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- -

5 PDFgui reference sheets

- - - - - - - - - - - - - - - - - - - - - - - - -
- 5.1 PDFgui shortcut keys -   
- 5.2 Command line arguments -   
- 5.3 List of PDFfit2 variables -   
- 5.4 PDF peak width -   
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- -

5.1 PDFgui shortcut keys

- - - - -

Fit tree

-
-
Ctrl+A
-

Select all items in the fit tree.

-
Ctrl+Shift+A
-
-

- Once an object is selected on the fit tree, using this shortcut key - will select all the objects on the tree that are of the same type. For - example, if a single data set is selected on the tree, hitting this - hot key will make all the data sets belonging to all the fits in the - tree to become selected. This is particularly useful for - simultaneously plotting various fit results across the fit tree. -

-
-
Ctrl+C
-

Copy selected item.

-
Ctrl+X
-

Copy and delete selected item.

-
Ctrl+V
-
-

- Paste previously copied item. Note that this will only paste the item - to a legal position in the tree. For example, a phase node cannot be - pasted into an empty tree. -

-
-
- -

Phase configuration grid

-
-
Ctrl+A
-

Select all items.

-
/
-

Extend existing selection by atom types or indices.

-
Delete
-

Delete row. This will delete any wholly selected row.

-
Ctrl++
-

Add an atom to the grid.

-
Ctrl+-
-

Same as Delete.

-
- -

Phase constraints grid

-
-
Ctrl+A
-

Select all items.

-
/
-

Extend existing selection by atom types or indices.

-
Delete
-

Delete contents of selected cells.

-
- -
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- -

5.2 Command line arguments

- - - - -

- PDFgui can be started with an existing project file if it is given as a - command line argument. If the project file cannot be loaded, the program - terminates without starting the GUI an returns nonzero exit code. In - addition the pdfgui executable accepts the following command - line options: -

-
-
‘-h, --help’
-

Show a brief usage information.

-
‘-V, --version’
-

Show program version.

-
- -

Debugging

-
-
‘--db-noed’
-
-

- Disable exception catching to error report dialog. Unhandled - exceptions should then result in program crash. -

-
-
‘--db-nocf’
-
-

No confirmation - exit without asking to save modified project.

-
-
‘--db-pdb’
-
-

- Start Python debugger for unhandled error exceptions instead of - showing the error report dialog. -

-
-
- -
- - - - - - - - - - - - - - - - - -
- [ - << ] - - [ - < ] - - [ Up ] - - [ - > ] - - [ >> ] -      - [Top] - - [Contents] - - [Index] - - [ ? ] -
- -

5.3 List of PDFfit2 variables

- - - -

- The following is the list of PDFfit2 variables, including their default - values in parentheses, and a brief description and a note, where - appropriate. Note that some of the variables used in PDFFIT are renamed in - PDFfit2. The reference of these changes is provided for the convenience - and orientation of those users that are used to the old naming scheme. -

- - - - - - - - - - - - - - - - -
- • New variables -   
- • Renamed variables -   
- • Preserved variables -   
- - - -

New variables

- -
-
Phase: spdiameter
-
-

- (float Å, default 0 Å)
- spdiameter is a particle diameter for PDF shape damping - function. Shape damping is not applied when - spdiameter equals zero. -

-
-
- -
-
Phase: stepcut
-
-

- (float Å, default 0 Å)
- The PDF is truncated to zero at r-values greater than - stepcut, when positive. -

-
-
- -
-
- Phase: anisotropy(n) -
-
-

- anisotropy(n) (bool, inferred from uij(n) values) -
- Flag for anisotropic thermal displacements of atom n. Setting of - anisotropy(n) updates the uij(n) or - uisoequiv(n) values. -

-
-
- -
-
- Phase: uisoequiv(n) -
-
-

- (float Å^2, calculated from uij(n) values) -
- Isotropic thermal displacement of atom n or equivalent displacement - for anisotropic atom. For anisotropic sites the setting of - uisoequiv(n) scales values of the - uij(n) elements. uisoequiv(n) can be constrained - only for isotropic atoms. -

-
-
- - - -

Renamed variables

- -
-
Dataset: dscale
-
-

- (float unitless, dsca[s] in PDFFIT)
- Scale factor for the selected dataset. -

-
-
- -
-
Dataset: qdamp
-
-

- (float Å^-1, default 0 Å^-1, - qsig in PDFFIT)
- PDF Gaussian dampening envelope due to limited Q-resolution. Not - applied when equal to zero. The Gaussian envelope is of the form -

-

- images/eq-01.png -

-
-
- -
-
Dataset: qbroad
-
-

- (float Å^-1, default 0 Å^-1, - qalp in PDFFIT)
- PDF peak broadening from increased intensity noise at high Q. Not - applied when equal zero. See the definition of the - PDF peak width for a detailed - explanation. -

-
-
- -
-
Phase: uij(n)
-
-

- (float Å^2, ij=(11, 22, 33, 12, 13, 23), - u[i,n] in PDFFIT)
- Elements of anisotropic displacement tensor of atom n. -

-
-
- -
-
Phase: occ(n)
-
-

- (float unitless, o[n] in PDFFIT)
- Occupancy of site n. -

-
-
- -
-
Phase: pscale
-
-

- (float unitless, csca[p] in PDFFIT)
- Scale factor of the current phase. -

-
-
- -
-
Phase: delta1
-
-

- (float Å, default 0 Å, gamm in PDFFIT)
- Coefficient for (1/r) contribution to the peak sharpening. See the - definition of the PDF peak width for a - detailed explanation. -

-
-
- -
-
Phase: delta2
-
-

- (float Å^2, default 0 Å^2, - delt in PDFFIT)
- Coefficient for 1/r^2 contribution to the peak sharpening. - See the definition of the - PDF peak width for a detailed - explanation. -

-
-
- -
-
Phase: sratio
-
-

- (float unitless, default 1, srat in PDFFIT)
- Sigma ratio for bonded atoms. Reduction factor for PDF peak width - accounting for correlated motion of bonded atoms. -

-
-
- - - -

Preserved variables

- -
-
Dataset: qmax
-
-

- (float Å^-1, default 0 Å)
- qmax cutoff is an experimental parameter having fixed value - determined during the PDF data processing in the Fourier transform - step. Finite data range used in the Fourier transform is a source of - termination ripples. Termination ripples are not applied in PDF - calculation when qmax is set to zero. The effect is - simulated using fast Fourier transformation (FFT). The original array - of G values is first padded by the same number of zeros and - then by more zeros to reach the next power of 2. The padded - G array is transformed by FFT and any coefficients - F that correspond to Q values greater than - qmax are reset to zero. The adjusted coefficient array - F is then transformed by inverse FFT back to - G’ and cut out at the original length of G. The - imaginary components in G’ are ignored as they are only - due to round-off errors. -

-
-
- -
-
Phase: lat(i)
-
-

- (float Å or degrees, i=1,2,...,6)
- Lattice parameters a, b, c, alpha, beta, gamma of the current phase. - Can be also used as lat(’a’) etc. -

-
-
- -
-
- Phase: x(n), y(n), z(n) -
-
-

- (float unitless)
- Fractional coordinates for atom n. -

-
-
- -
-
Phase: rcut
-
-

- (float Å, default 0 Å)
- Radius cutoff for applying sratio sharpening factor. -

-
-
- -
- - - - - - - - - - - - - - - - - -
- [ - << ] - - [ - < ] - - [ Up ] - - [ > ] - - [ >> ] -      - [Top] - - [Contents] - - [Index] - - [ ? ] -
- -

5.4 PDF peak width

- -

- The PDF peak width contains contributions from thermal and zero point - displacements as well as static disorder. For large distances r the - motion of the two contributing atoms is uncorrelated. For small distances, - however, the motion can be strongly correlated leading to a sharpening of - the first peak(s) in the observed PDF. PDFfit2 provides three different - correction terms for the PDF peak width. The final width is given by -

-

images/eq-02.png

-

- Here the primed sigma is the peak width without correlation, which is - computed from the anisotropic displacement parameters. The first two terms - correct for the effects of correlated motion. Within the scope of the - users guide, we just mention that the term - delta2/r^2 describes the low temperature behavior, and - term delta1/r describes the high temperature case. Since the - two parameters are highly correlated, one will in practice choose which - one to refine. The last term in the equation models the PDF peak - broadening as a result of the Q resolution of the diffractometer. In many - cases this term will only be significant for refinements over wider - r-ranges. Note that the Q resolution also results in an exponential - dampening of the PDF peaks which is modeled using the parameter - qdamp. -

-
- - - - - - - - - - - - - - - - - -
- [ - << ] - - [ - < ] - - [ Up ] - [ > ][ >> ]     - [Top] - - [Contents] - - [Index] - - [ ? ] -
- -

Index

- - - - - - -
Jump to:   - A -   - C -   - D -   - E -   - F -   - G -   - H -   - I -   - M -   - N -   - P -   - Q -   - R -   - S -   - T -   - U -   - V -   - W -   -
- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
Index Entry Section
A
- acknowledgments -  Acknowledgments
advanced usage  - 4.3 Advanced usage and special needs -
AtomEye viewer  - 1.4.2 Configuration of structure viewer -
availability 1.3 Availability
C
- calculating PDF -   - 3.2 Calculating PDF from a structure -
- command line options -   - 5.2 Command line arguments -
Community 1.6 Community
copyright Acknowledgments
- create new structure -   - 3.1 Building structure model using crystal symmetry -
D
- data extraction -   - 3.3.5 Advanced post-processing of sequential refinement -
development  - 1.4.3 Installation from sources -
- displaying the structure -   - 4.2 Displaying the structure -
doping series  - 3.3.4 Sequential fitting of doping series -
E
examples  - 3 Examples and tutorials -
extras 4 Extras
F
- fit configuration -   - 2.2 Creating a simple fit using a preexisting structure file -
G
Git repository  - 1.4.3 Installation from sources -
H
hot keys  - 5.1 PDFgui shortcut keys -
I
installation 1.4 Installation
introduction 1 Introduction
isotope Footnotes
M
mail-list 1.6 Community
- multistage fitting -   - 3.3.1 Multistage fitting -
N
- nanoparticle diameter -   - 3.4 Nanoparticle structure -
- nanoparticle structure -   - 3.4 Nanoparticle structure -
P
PDF plotting 4.1 PDF plotting
PDFfit2 1.1 PDFfit2
- PDFfit2 variables -   - 5.3 List of PDFfit2 variables -
PDFgui 1.2 PDFgui
- pdfgui arguments -   - 5.2 Command line arguments -
PDFgui layout 2.1 PDFgui layout
- PDFgui reference sheets -   - 5 PDFgui reference sheets -
- PDFgui shortcut keys -   - 5.1 PDFgui shortcut keys -
- project post-processing -   - 3.3.5 Advanced post-processing of sequential refinement -
Q
quick start 2 Quick start
R
r-series  - 3.3.2 Sequential fitting of incremental r-series -
- reference sheets -   - 5 PDFgui reference sheets -
- refinement configuration -   - 2.2 Creating a simple fit using a preexisting structure file -
S
- sequential fitting -   - 3.3 Sequential fitting -
- sequential fitting -   - 3.3.2 Sequential fitting of incremental r-series -
- sequential fitting -   - 3.3.3 Sequential fitting of temperature series -
- sequential fitting -   - 3.3.4 Sequential fitting of doping series -
shortcuts  - 5.1 PDFgui shortcut keys -
special needs  - 4.3 Advanced usage and special needs -
- startup options -   - 5.2 Command line arguments -
- structure visualization -   - 4.2 Displaying the structure -
- symmetry expansion -   - 3.1 Building structure model using crystal symmetry -
T
- temperature series -   - 3.3.3 Sequential fitting of temperature series -
tui scripts  - 3.3.5 Advanced post-processing of sequential refinement -
tutorials  - 3 Examples and tutorials -
U
user groups 1.6 Community
V
variables  - 5.3 List of PDFfit2 variables -
versions 1.5 What is new
- visualization setup -   - 1.4.2 Configuration of structure viewer -
W
whatisnew 1.5 What is new
- - - - - -
Jump to:   - A -   - C -   - D -   - E -   - F -   - G -   - H -   - I -   - M -   - N -   - P -   - Q -   - R -   - S -   - T -   - U -   - V -   - W -   -
- -
- - - - - - - - -
- [Top] - - [Contents] - - [Index] - - [ ? ] -
-

Footnotes

- -

(1)

- - -

- To enter a specific isotope, use the “NucleonNumber-Symbol” - syntax, for example “12-C”. Deuterium and tritium can be - entered also as “D” and “T” in addition to the - normal syntax “2-H” and “3-H”. -

-
- - - - - - - - -
- [Top] - - [Contents] - - [Index] - - [ ? ] -
-

Table of Contents

- -
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About This Document

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- - diff --git a/doc/manual/pdfgui.texinfo b/doc/manual/pdfgui.texinfo deleted file mode 100644 index 14bd3834..00000000 --- a/doc/manual/pdfgui.texinfo +++ /dev/null @@ -1,1946 +0,0 @@ -\input texinfo @c -*-texinfo-*- - -@documentencoding UTF-8 - -@ifnottex -@macro smallskip{} -@vskip 6pt -@end macro - -@macro medskip{} -@vskip 12pt -@end macro - -@macro bigskip{} -@vskip 24pt -@end macro -@end ifnottex - -@macro EquationMark{} -@html - -@end html -@end macro - -@macro ScreenShot{f} -@center @image{\f\, 5in} -@end macro - -@macro ReleaseDate{} -May 2023 -@end macro - -@exampleindent 2 - -@c start of header -@setfilename pdfgui -@settitle PDFgui user guide, release 2.0, @ReleaseDate{} -@c @setcontentsaftertitlepage -@c end of header - -@c Part 1: copying -@copying -Up to the release 1.1.2 (February 2017) the copyright was held by -the institutions that hosted the work as follows: -Copyright 2006-2007, Board of Trustees of Michigan State University, -Copyright 2008-2012, Board of Trustees of Columbia University in the -city of New York. -Copyright 2013, Brookhaven National Laboratory (Copyright holder -indicated in each source file). -@end copying - -@c Part 2: title -@titlepage - -@title PDFgui user guide -@subtitle 2.0 release -@subtitle @ReleaseDate{} -@author C. L. Farrow, P. Juhás, J. W. Liu, D. Bryndin, E. S. Božin, -@author J. Bloch, Th. Proffen, and S. J. L. Billinge - -@page -@vskip 0pt plus 1filll -@c @insertcopying - -@c HTML needs node to make index link, but PDF format does not like it. -@ifhtml -@node acknowledgments -@end ifhtml -@heading Acknowledgments -@cindex acknowledgments -@include acknowledgements.texinfo - - -@page -@vskip 0pt plus 1filll -@majorheading Preface -@heading Using PDFgui and PDFfit2 -@include redistribution.texinfo - - -@heading Disclaimer - -@include disclaimer.texinfo - -@end titlepage - - -@c Part 3: content -@contents - - -@c Make menu if html -@ifhtml - -@node Top -@top - - -@menu -* Introduction:: -* Quick start:: -* Examples and tutorials:: -* Extras:: -* PDFgui reference sheets:: -* Index:: -@end menu - -@end ifhtml - -@page -@vskip 0pt plus 1filll -@node Introduction, PDFfit2, Top -@chapter Introduction -@cindex introduction - -PDFgui is a graphical interface built on the PDFfit2 engine, which is a program -and programming library for real-space refinement of crystal structures based -on the atomic pair distribution function (PDF) method. PDFgui organizes fits -and simplifies many data analysis tasks, such as configuring and plotting -multiple fits. PDFfit2 is capable of fitting a theoretical three dimensional -structure to atomic pair distribution function data and is ideal for nanoscale -investigations. The fit system accounts for lattice constants, atomic positions -and anisotropic atomic displacement parameters, correlated atomic motion, and -experimental factors that may affect the data. The atomic positions and thermal -coefficients can be constrained to follow symmetry requirements of an arbitrary -space group. The PDFfit2 engine is written in C++ and accessible via Python, -allowing it to inter-operate with other Python programs. - - -@menu -* PDFfit2:: -* PDFgui:: -* Availability:: -* Installation:: -* What is new:: -* Community:: -@end menu - -@node PDFfit2, PDFgui, Introduction, Introduction -@section PDFfit2 -@cindex PDFfit2 - -PDFfit2 is a major upgrade to PDFfit, and inherits many of its -features. PDFfit is capable of fitting a theoretical three-dimensional -structure to an experimentally determined PDF. It can simultaneously -fit multiple structures, accounting for different structural phases -in a material. PDFfit has a constraint system that allows expressing -structure variables as simple functions of fitted parameters. PDFfit -structure variables include lattice constants, data and phase scale -factors, atomic site occupation, anisotropic atomic displacement -parameters (ADPs), and atomic vibrational correlations. PDFfit has a built-in -FORTRAN-style command language that understands simple FOR loops and -some built in arithmetic functions. - -The original PDFfit was written in FORTRAN-77, which imposes some -limitations on the program. For example, it uses fixed-size arrays -for internal storage. This precludes the analysis of structures with -large cells without modifying the code. Though the constraint system -is powerful, it requires that a constraint equation be accompanied -by its first derivative. This places the burden of determining the -derivatives on the user, which can introduce errors that lead to -instability in the convergence. Furthermore, the code is monolithic, -not easily extensible and hard to integrate with external programs. - -The primary focus of PDFfit2 development was to remedy the limitations of -PDFfit while extending its functionality. The old PDFfit engine has been -completely rewritten in C++, and many bugs have been fixed. The new engine -uses dynamic memory allocation so that the size of the structure or extent -of the fit-range of the PDF is limited only by the physical memory available. -The constraint system has also been upgraded. The program @i{automatically} -computes the analytical derivatives of the constraints that are required by -the minimization routine. This simplifies user input and reduces the -possibility of errors. In addition, new fitting parameters for handling -dynamic atomic correlations and experimental resolution have been introduced -as well. - -Instead of rewriting the PDFfit command interpreter, which is used -to define the fitting problem and to control and run the refinement, -its functions are carried out using the Python language -(@url{https://www.python.org}). Python is a powerful, cross-platform, -open-source interpreted programming language (i.e., it does not need -to be compiled to run, similar to scripting) that emphasizes -object-oriented and modular design. PDFfit2 scripts written in -Python syntax take the place of PDFfit macros and the Python -interpreter can handle everything that the old interpreter could, -and more. Using Python as an interpreter allows PDFfit2 to be -combined with and enhanced by other Python libraries. We make use -of this capability with PDFgui as described below. - - -@c @node NODE-NAME, NEXT, PREVIOUS, UP -@node PDFgui, Availability, PDFfit2, Introduction -@section PDFgui -@cindex PDFgui - -The PDFfit2 engine can be used either directly from the Python command line, or -as part of larger and more complex software applications. The first application -built on PDFfit2 is PDFgui, a graphical environment for PDF fitting. - -@subsection Design principles - -PDFgui has been designed to provide users with an easy-to-use yet powerful -interface for fitting structure models to PDF data. It makes use of an -object-oriented architecture, which makes it highly extensible and -maintainable. This allows for powerful usability features such as real-time -plotting. PDFgui has been designed with multitasking in mind. It is -multi-threaded so that the work being done by the PDFfit2 engine does not -interfere with the tasks of the user interface. - -PDFgui is written in the Python programming language. Python features a relaxed -and friendly syntax, supports ``write once, run anywhere'' portability, and has -extensive libraries and modules for virtually every task. Software codes -written in a variety of programming languages can be bound into Python, which -allows them to be used together. Python is becoming a popular choice in the -scientific computation community. - -PDFgui's interface is built using wxPython (@url{https://www.wxpython.org}), the -Python package for wxWidgets, a mature cross-platform GUI library. Graphical -applications written in wxPython provide a look and feel native to the platform -on which they are run. PDFgui is designed to run on Windows, Mac OS, Linux, -and all major Unix systems. - -@subsection Capabilities - -PDFgui contains all of the functionality of PDFfit2 along with additional -enhancements for usability. Mundane tasks are handled by the program and -difficult tasks are made simple. PDFgui can manage multiple fits at once. Each -fit can have multiple experimental data sets and structure models. Fits in a -sequence can call upon other fits for their starting parameters, and configured -fits can be queued to run while the user is away. All the initial, final, and -intermediate data are stored in a platform independent project file that can be -loaded on any computer. All management tasks, such as fit creation, -configuration, modification, and visualization, can be done through the -graphical interface. - -PDFgui supports space group operations. Users can define an asymmetric unit -and let PDFgui expand it to a full cell with all symmetry related positions. -PDFgui can also generate symmetry constraints for atom positions and atomic -ADPs. Users just need to specify the space group, and the program will identify -equivalent sites and generate constraint equations for their coordinates and -temperature factors to keep the structure consistent with the symmetry -requirements. This can be done either for all atoms in the structure or for an -arbitrary subset - for example when it is known that only a certain species -show a local distortion. The code for space group definitions was provided by -the Python Macromolecular Library (mmLib, -@url{http://pymmlib.sourceforge.net}). This was extended to include -non-standard space groups using the Computational Crystallography Toolbox -(cctbx, @uref{https://cctbx.github.io}). PDFgui also supports supercell -expansion of a normal unit cell. - -PDFgui uses the matplotlib (@url{https://matplotlib.org}) Python -package for 2D plotting of data and results. Matplotlib has a friendly -interface so the user can quickly and easily view the results of a fitting. -PDFgui lets users plot data from a series of fits and plot it against selected -meta-data (temperature, doping, etc.), plot the results of several fits in the -same window, plot the PDF in real time as the fitting is running, plot the -parameters or variables in real time as the refinement evolves, and save plots -in common image formats or export the data to a text file. PDFgui can be -configured to use one of many structure visualization packages, such as AtomEye -(@url{http://li.mit.edu/A/Graphics/A/}) or PyMOL -(@url{https://www.pymol.org}). - -PDFgui supports built-in macros for advanced fits. For a set of experimental -data from one system at different temperatures or doping levels, PDFgui can -expand a template fit to a series of related fits. Another PDFgui macro makes -it easy to set up boxcar fits, where the same model is fit over different -r-ranges of the PDF data. - -@c @node NODE-NAME, NEXT, PREVIOUS, UP -@node Availability, Installation, PDFgui, Introduction -@section Availability -@cindex availability - -PDFfit2 and PDFgui are open source and distributed under a BSD license. They -run on Windows, Mac OS, Linux, and all major Unix systems. The source code is -freely available. For more information please contact Professor Simon Billinge -(@email{sb2896@@columbia.edu}) or consult the web-page -@url{https://www.diffpy.org}. News of updates and releases will be posted at -this website and on the diffpy-users group at -@url{https://groups.google.com/d/forum/diffpy-users}. - -@c @node NODE-NAME, NEXT, PREVIOUS, UP -@node Installation, What is new, Availability, Introduction -@section Installation -@cindex installation - -PDFgui is included as a part of DiffPy, a suite of Python and C++ -libraries for structure analysis from diffraction data. For more -information about DiffPy products visit the project homepage at -@url{https://www.diffpy.org}. - -@menu -* Installation for Anaconda Python:: -* Configuration of structure viewer:: -* Installation from sources:: -@end menu - -@node Installation for Anaconda Python -@subsection Installation for Anaconda Python - -As of version 1.1 PDFgui is distributed as a pre-built package for -@url{https://www.anaconda.com, Anaconda Python}. This method makes it -easier to distribute software updates and also results in the same -installation procedure on all supported platforms. - -To install PDFgui, download and install Anaconda for Python 2.7 from -@url{https://www.anaconda.com/download}. When ready open a terminal -application (or @i{Anaconda Command Prompt} on Windows) and use the -@command{conda} package manager to install PDFgui from the ``diffpy'' -channel of Anaconda packages - -@example -conda config --add channels diffpy -conda install diffpy.pdfgui -@end example - -The first command instructs Anaconda system to always check the -``diffpy'' channel for any new software. Such configuration -allows to obtain PDFgui updates using - -@example -conda update diffpy.pdfgui -@end example - -It is however not strictly necessary to make the ``diffpy'' -channel permanent. The same effect can be accomplished by adding the -@w{@option{--channel=diffpy}} option to either of -@w{@command{conda install}} or @w{@command{conda update}} commands. - -After installation is complete PDFgui can be started from a terminal by -entering @command{pdfgui} command or on Windows by using the DiffPy -start menu. PDFgui can be also started from the ``Launcher'' program -that is included with Anaconda. - -@node Configuration of structure viewer -@subsection Configuration of structure viewer -@cindex visualization setup - -PDFgui can visualize 3D structures by displaying them with an external -visualization program. The visualization program needs to -be specified together with a suitable structure format in the -``@w{Edit →} Preferences'' menu in PDFgui. The structure plotting -feature has been tested with the following programs: - -@table @emph -@item AtomEye -AtomEye structure viewer, XCFG format @* -@url{http://li.mit.edu/A/Graphics/A/} - -@item PyMOL -PyMOL structure viewer, PDB format @* -@url{https://www.pymol.org} -@end table - -@noindent -@b{A note for AtomEye users:} -@cindex AtomEye viewer - -AtomEye requires its standard output is connected to a terminal. -On Unix this happens when @command{pdfgui} is started from a terminal. -However if you prefer to start PDFgui using a desktop shortcut or via -``Run Application'' dialog of the window manager, you need to put the -following information to the ``Edit → Preferences'' menu of PDFgui. -@example -Structure viewer executable: xterm -Argument string: -iconic -e ATOMEYE %s -Structure format: xcfg -@end example -@noindent -In the above, ATOMEYE is the path to the ATOMEYE executable. - -For Cygwin users, -the workaround is to launch the executable from a batch file. -Batch files can only run in a command window on Windows and so -AtomEye's requirements would be for sure satisfied. -In addition the batch file can be used to adjust environment -variables: -@example -atomeye.bat ------------------------------------------------------------------------- -set DISPLAY=localhost:0 -set PATH=C:\cygwin\bin;C:\cygwin\usr\X11R6\bin;C:\ATOMEYE_DIR;%PATH% -start A.exe %* ------------------------------------------------------------------------- -@end example - -@noindent -Here @t{ATOMEYE_DIR} needs to be replaced with a proper path. Make sure -that the X-server application included with Cygwin is started. - -@node Installation from sources -@subsection Installation from sources - -@cindex Git repository -@cindex development - -PDFgui sources are available in a public -@url{https://git-scm.com, Git} repository at -@url{https://github.com/diffpy/diffpy.pdfgui}. -Feel free to fork this project on GitHub and contribute. To -use the latest development version clone the Git repository -to your computer and install it in a development mode so that sources -are used directly rather than copied to a system location. It is also -recommended to uninstall the Anaconda package for PDFgui, so that -there is no confusion as to what version is the active one. -Here are the shell commands that would do it: - -@example -# Install PDFgui together with software dependencies. -conda install --channel=diffpy diffpy.pdfgui - -# Make room for the version from sources. Keep dependencies installed. -conda remove diffpy.pdfgui - -# Obtain a clone of the PDFgui Git repository. -git clone https://github.com/diffpy/diffpy.pdfgui.git - -# Install PDFgui sources in a development mode. -cd diffpy.pdfgui -python setup.py develop -@end example - -To verify that PDFgui is indeed loaded from the local source -repository run - -@example -python -m pydoc diffpy.pdfgui -@end example - -and check the path displayed in the FILE section. The application -integrity can be verified by executing all builtin tests using - -@example -python -m diffpy.pdfgui.tests.rundeps -@end example - -Use @command{git pull} to bring your source directory into sync -with the latest updates in the main repository. It is recommend -to afterwards do @command{`setup.py develop} again to refresh -the version metadata associated with the program: - -@example -git pull -python setup.py develop -@end example - -To revert PDFgui installation from the source-code installation -back to the pre-built Anaconda package do - -@example -pip uninstall diffpy.pdfgui -conda install --channel=diffpy diffpy.pdfgui -@end example - - -@c @node NODE-NAME, NEXT, PREVIOUS, UP -@node What is new -@section What is new -@cindex versions -@cindex whatisnew - -@subheading Version 1.1, released March 2016 - -Improvements and modifications since the last major release -1.0-r3067 from April 2009. - -@table @emph - -@item Anaconda installer - -PDFgui is now distributed as a pre-built package for Anaconda Python. -The program is available for all platforms supported by Anaconda, i.e., -for 32 and 64-bit Linux, Mac OS X, and for 32 and 64-bit Windows. - -@item upgrade for recent GUI libraries - -Source codes were updated to work with WX GUI toolkit 2.9 or later. -Fixed blacked-out text fields on Mac OS X. Fixed missing toolbar -in plot-windows on Mac OS X. - -@item select atoms menu - -Added ``Select Atoms'' context menu to the Phase Configuration and Phase -Constraints panels. This selects atom rows by a range of indices -or by atom type. Added keyboard shortcut @kbd{/} for activating the -atom-selection dialog. - -@item small enhancements - -Fixed problems with @i{r}-grid interpolation near data boundaries. Allow -use of CIF-defined space groups for symmetry constraints. Use consistent -numbering for parameters created by symmetry constraints. Improved -export data tool in plot windows to group @i{y}-arrays that are on -the same @i{x} grid. Enhanced supercell expansion to also adjust -the coordinate constraints. - -@item project moved to GitHub - -PDFgui source repository was converted from subversion to a Git repository at -@url{https://github.com/diffpy/diffpy.pdfgui}. Project now uses Git tags -to define software release and version data. - -@item Unicode support - -Allow accented characters in project filenames and in folder paths -where located. Allow accented characters for naming the fit tree -items. Note that such projects are unlikely to work with older -versions of PDFgui. Fix failure to exit when there is some -uncaught error in the at-exit cleanup functions. - -@item PDFgui tests - -PDFgui installation now includes built-in tests. Added facility to -test PDFgui and all its DiffPy components. Implemented automated -testing and generation of test coverage reports when sources on -GitHub change. - -@item bug fixes -Quite a few. Consult the code history at -@url{https://github.com/diffpy/diffpy.pdfgui/commits}. - -@end table - -@subheading Version 1.0, released April 2009 - -This section describes improvements and modifications since the -last beta-release 1.0b.1792 from December 2007. - -@table @emph - -@item updates and installation -PDFgui can be installed or updated -with a simple run of the easy_install script. easy_install -checks our online code repository for any newer versions and takes -care of their download and installation. It can be also used to -add future DiffPy components as they become available. This should -work for Linux, Mac and Windows. - -@item Windows installer -The updated Windows package includes full installation of -Python 2.5 and script for code updates. PDFgui -can be installed under normal Python2.5 tree if it has the -easy_install script. - -@item particle shape correction stored with phase -The previous release of PDFgui had -spherical shape correction factors stored with PDF dataset. The -new layout is more logical and allows multi-phase refinements with -separate shape corrections. - -@item step shape factor -Defined new shape factor that cuts off the -simulated PDF at user defined r-limit. - -@item cumulative Rw -Implemented calculation of cumulative Rw -and option to show it in PDFgui plot window. - -@item project post-processing -Implemented new module -@samp{tui} (text user interface) for simple access to the data -in PDFgui project files. The @samp{tui} module can be used -in easy-to-understand Python scripts for arbitrary data extraction -or conversion. It should be useful for project files with large -temperature or compositional series of PDF refinements. - -@item structure visualization -PDFgui can now show structures with any external structure viewer, -that accepts structure file as a command-line argument. - -@item space group representations -Added 249 space group -representations in non-standard settings. The new representations -were generated using the -@uref{https://cctbx.github.io,cctbx library} and helpful -hints from Ralf W. Grosse-Kunstleve. - -@item symmetry constraints -Fixed issues with generation of -symmetry requirements for the ADP tensors. - -@item default ADP tensors -PDF contributions are not counted for atoms that have -ADP tensors @i{Uij} equal zero. Atoms are now inserted with -a non-zero @i{Uij} matrix. Added warning when a phase -loaded from file has atoms with zero ADPs. - -@item temperature series macro -The temperature series macro was broken for datasets at equal temperature -or when temperature contained decimal point. Improved file -and temperature sorting in the temperature series dialog. - -@item journal panel -Fixed shortcut key handling and font size issues. - -@item startup option @option{--db-pdb} -The new command-line option starts Python debugger on -PDFgui crash instead of displaying error report dialog. - -@item grid interpolation -Fixed problems with r-grid interpolation appearing due to round-off errors. - -@item data load on Windows -Windows version could not read PDF datasets with NaN (not-a-number) -values in the dGr column, because NaN is not supported by the Windows -C-library. Added check for NaN-s before converting to float. - -@end table - -@c @node NODE-NAME, NEXT, PREVIOUS, UP -@node Community, Quick start, Installation, Introduction -@section Community -@cindex Community -@cindex mail-list -@cindex user groups - -There are two Google groups for support and development of PDFgui and other -DiffPy software. Visit the links below for message archives or instructions on -subscription and posting. - -@table @emph -@item @b{diffpy-users} @url{https://groups.google.com/d/forum/diffpy-users} -Help on usage of PDFgui, PDFfit2 and other DiffPy packages. This group should -become a knowledge base of PDFgui user tips, tricks and troubleshooting. Feel -free to ask your question here. - -@item @b{diffpy-dev} @url{https://groups.google.com/d/forum/diffpy-dev} -For discussions about development and changes of PDFgui, PDFfit2 and DiffPy -library in general. -@end table - -@page -@vskip 0pt plus 1filll - -@c @node NODE-NAME, NEXT, PREVIOUS, UP -@node Quick start, PDFgui layout, Installation, Top -@chapter Quick start -@cindex quick start - -In this chapter the PDFgui layout is briefly described, followed by a simple -tutorial example, spanning the GUI functionality and aimed at novice users. -Users familiar with the basics can proceed to @ref{Examples and tutorials}, or -use @ref{PDFgui reference sheets}. All the files used in examples are -available in the source distribution or can be downloaded from the DiffPy -website. - -@menu -* PDFgui layout:: -* Simple fit:: -@end menu - -@node PDFgui layout, Simple fit, Quick start, Quick start -@section PDFgui layout -@cindex PDFgui layout - -Once PDFgui is invoked, a PDFgui window comes up. Its layout consists of a -``Menu Bar'', a ``Tool Bar'', and a set of four panes. The menu bar contains -drop-down menus that provide various aspects of PDFgui functionality. The tool -bar features icons for commonly used operations: creating a new project, -opening an existing project, saving a project, executing a refinement or -calculation, stopping a refinement or calculation, and making a quick plot. The -four panes consist of the ``Fit Tree'', ``Plot Control'', the``Current Action'' -pane, and the ``PDFfit2 Output'' panel. These are all shown in @ref{fig2-01}. - -The fit tree is used in setting up a fit protocol. The plot control serves the -user's needs for graphically displaying the fits, as well as various -fit-related parameters. The content of the current action panel changes as the -refinement is being set up. It is a functional panel through which the user -configures the fit attributes, sets the fit constraints, reviews the fit -settings, displays fitting results, and also carries out other setup steps. The -progress of the PDFfit2 refinement engine is displayed in the PDFfit2 output -panel. All panels except the current action panel are dockable windows that can -be dragged across the screen, resized and arranged to accommodate the -individual visual needs of the user. The window layout can also be controlled -via the ``View'' drop-down menu on the menu bar. An important part of the PDFgui -operativity is also conveniently available through mouse operations such as -select and right-click. - -@c @node NODE-NAME, NEXT, PREVIOUS, UP -@node Simple fit, Symmetry expansion, PDFgui layout, Quick start -@section Creating a simple fit using a preexisting structure file -@cindex fit configuration -@cindex refinement configuration - -The purpose of this example is to familiarize the novice user with the PDFgui -basics. The goal is to create a simple fit of Ni PDF from a preexisting -structure file, associate a dataset with the refinement, configure and execute -a refinement, and display the result. Files to be used in this exercise are -@i{Ni.stru} and @i{Ni-xray.gr} (found in the tutorial directory). To start, -invoke PDFgui by clicking on the icon on your desktop, selecting the program -from your system's program menu, or by typing @command{pdfgui} in a terminal window. - -First a new fit needs to be established. In the fit tree right-click the mouse -button, and select @b{New Fit}. This will generate a new fit called ``Fit 1'' -in the fit tree. The name of the fit is highlighted and editable, so you need -only to start typing to give the fit a new name. The current action panel will -display the pages that will hold the fit and the results output. Note that the -same action could be achieved by selecting the @b{New Fit} option from the -``Fits'' drop-down menu on the menu bar. - -The next step in populating the fit tree is to load a structural model. First, -select the fit icon in the fit tree pane. Then, right-click the mouse, invoking a -drop-down menu. Select @b{Insert Phase}, which will modify the current action -panel. The same action could be performed from the ``Phases'' drop-down menu on -the menu bar by selecting @b{New Phase}. In the current action panel options are -offered to load a structure from a file or to generate it from scratch. In this -exercise a preexisting structure file @i{Ni.stru} is to be loaded. - -@float Figure,fig2-01 -@ScreenShot{images/fig2-01} -@caption{PDFgui window with fit tree and Plot Control panels to the left and -current action panel to the right. The fit tree panel features the current fit -and the loaded Ni structure which is selected. The current action panel displays -phase configuration within the ``Configure'' tab.} -@end float - -@ref{fig2-01} shows the PDFgui appearance at this stage of the exercise. The -current action panel has three tabs, ``Configure'', ``Constraints'', and -``Results'' that could be selected using mouse. These will be returned to -later. The ``Configure'' panel displays configuration information from the -structure file. The top portion contains lattice parameters, phase scale factor, -and a set of parameters intended to be used to account for correlated atomic -motion effects that typically sharpen the nearest neighbor PDF peak. These are -@i{delta1}, @i{delta2}, @i{sratio}, and @i{rcut}. The @i{spdiameter} and -@i{stepcut} parameters include scatterer size effects in the PDF. These -parameters will be described later. The bottom part of the panel contains -standard unit cell content related information such as atomic species, their -fractional coordinates, anisotropic ADPs, and site occupancies. - -The next step is to load an experimental data set to be fit. Selected the fit -and right-click to bring up the context menu. From the menu choose @b{Insert -Data Set}. The same action could be performed through the ``Data'' menu on the -menu bar. The current action panel changes accordingly, giving an option for a -data set to be loaded from a file. In this exercise Ni PDF data obtained using -synchrotron x-ray radiation collected at 6-ID-D at the Advanced Photon Source -is used. This is contained in a file @i{Ni-xray.gr}, which is to be loaded. -Note that among the exercise files there is also a file @i{Ni-neutron.gr}, -obtained using neutron radiation at the GPPD diffractometer at the IPNS -facility at the Argonne National Laboratory. Both x-ray and neutron datasets -were collected at 300 K. - -@float Figure,fig2-02 -@ScreenShot{images/fig2-02} -@caption{Appearance of a PDFgui window after a PDF dataset is loaded. The Fit -Tree panel features the current fit, loaded Ni structure, and loaded Ni PDF -dataset, G(r), which is selected. The current action panel displays data set -configuration within the ``Configure'' tab.} -@end float - -@ref{fig2-02} shows the PDFgui appearance at this stage of the exercise. The -``Configure'' panel displays configuration information from the data file. It -should be noted that depending on the software used to prepare the experimental -PDF from the raw data, the file may (or may not) contain meta-data reflecting -the experimental conditions and configuration. For example, software PDFgetX2 -and PDFgetN, which can be used to prepare PDFs from x-ray and neutron total -scattering experiments respectively, supply meta-data in the header of the data -file. PDFgui reads this information and fills the appropriate fields in the -data set configuration panel. Caution should be exercised by the user to -verify that these data indeed correspond to the experimental conditions. In the -present example, x-ray radiation is used, and so the x-ray selection is turned -on for the scatterer type. The data range, fit range, data scale factor, -maximum Q value used in Fourier transform to obtain the experimental PDF and -the experiment specific parameters are displayed. Parameters describing -experimental resolution effects, Qdamp and Qbroad, and experimental conditions, -such as temperature and doping (used for bookkeeping and for parametric plots) -are also shown. If no meta-data are present in a data file, this information -should be supplied by the user. Note also that the changes occurred at this -stage in the plot control panel, allowing user to plot the data. This is -achieved by selecting @i{r} in the X-choice box and @i{Gobs} (the observed -G(r)) in the Y-list box and then pressing the ``Plot'' button. Since no -fitting has occurred so far, an attempt to plot calculated PDF profile or a -difference yields a blank plot. The data can also be displayed by clicking the -rightmost ``quick-plot'' button in the tool bar. - -@float Figure,fig2-03 -@ScreenShot{images/fig2-03} -@caption{Adjusting data set related configuration.} -@end float - -Having specified the initial structure to be refined, and the data set to be -fit, we proceed to the refinement setup. First we adjust the initial parameters -and variables, and set up the constraints. The adjustments and constraint setup -are done on both the experimental data and the refined structure levels, -toggling between the corresponding ``Configure'' and ``Constraints'' tabs. In -the present example the data related setup will be done first. - -Click on the data set node (@i{Ni-xray.gr}) in the fit tree. In @ref{fig2-03} -the ``Data Set Configuration'' panel is shown. We will adjust the fitting -range, as well as other parameters that reflect the experimental conditions. -Since there is no physical information in the region of @i{r} below the nearest -neighbor PDF peak position (as seen in the plot), and since this region is -often affected by noise and experimental artifacts, it is wise to exclude it -from fitting. We therefore set the value of the lower boundary of the fitting -range to 1.7. (Note that the units are Angstroms). In addition, we set -@i{Qdamp} parameter to a more realistic starting value of 0.08. This is an -instrument-dependent parameter is typically obtained through a conventional -calibration process at each PDF experiment using a standard sample such as Ni -or Si. Next, we select the ``Constraints'' tab, and type @i{@@1} into the -``Scale Factor'' edit box. This will assign refinement parameter 1 to the data -scale factor. Note that this is the syntax used for assigning the refinement -parameters in PDFfit2 engine. Similarly, assign parameter 2 to @i{Qdamp} by -inserting @i{@@2} into the appropriate edit box. This is illustrated in Figure -@ref{fig2-04}. - -@float Figure,fig2-04 -@ScreenShot{images/fig2-04} -@caption{Setting up the refinement parameters and constraints.} -@end float - -Further, we set constraints related to the structural model, by selecting the -phase node (@i{Ni.stru}) on the fit tree, adjusting the initial parameter -values if necessary (not done here), and proceeding to the ``Constraints'' tab. -We note that the phase configuration was performed automatically when the -structure file was loaded. We assign the refinement parameter 3 to all three -lattice constants, a, b, and c, reflecting the fact that the structure is -cubic. Isotropic ADPs are assigned to all Ni atoms in the refined cell as -refinement parameter 4. This can conveniently be done by highlighting the -``u11'', ``u22'' and ``u33'' cells for all four atoms, and typing @i{@@4} and -then pressing ``Enter'' on your keyboard. The outcome is shown in Figure -@ref{fig2-05}. - - -@float Figure,fig2-05 -@ScreenShot{images/fig2-05} -@caption{Setting up the refinement parameters and constraints.} -@end float - -Note that constrained parameters cannot be adjusted on the ``Configuration'' -panel since they are no longer independent. It should also be noted that as a -part of the PDFfit2 syntax a refinement parameter can also be defined as a math -expression @i{f(@@n1,@@n2,@@n3,...)} where @i{@@n1} stands for fitted -parameter, and @i{n1}, @i{n2},... are arbitrary positive integers enumerating -the parameters. This allows simple linking of related variables. For example, -since cell lengths a, b, and c are all expressed as @i{@@3}, the refined -structure will remain cubic. Also note that the enumeration of the parameters -can be arbitrary, enumeration does not have to follow any particular order. The -quantities within a fit that are enumerated with the same number will be -assigned the same parameter, hence caution should be exercised to avoid -unintentional assignment of the same parameter to physically different -quantities. Automatic parameter assignment (see further below) is done in such -a way as to disallow for such situations to happen. If assignment is done in -part manually, in particular for complex setups, it is recommended to verify -that the parameter assignment is done correctly. - -@float Figure,fig2-06 -@ScreenShot{images/fig2-06} -@caption{Reviewing the fit parameters and conditions.} -@end float - -The setup for the present example is now completed. By selecting the fit node -on the fit tree the current action window shows ``Parameters'' tab, which -displays the used refinement parameters for review, @ref{fig2-06}. It shows -the initial values, and allows for updates and for refinement parameters to be -released or fixed depending on whether the corresponding ``Fixed'' box is -unchecked or checked, respectively. The ``Refined'' column, which is currently -empty, will be populated with the refined values of the parameters with the fit -completes. If the initial parameter values are to be changed, using ``Apply -parameters'' button will update the values of the parameters on all relevant -``Configuration'' panels. The refinement is executed by clicking the ``gear'' -icon on the tool bar. The refinement can be stopped prematurely by clicking on -the ``stop'' icon on the tool bar. During the refinement the refinement -progress will be directly reported in the PDFfit2 Output panel. This is -illustrated in @ref{fig2-07}. - -@float Figure,fig2-07 -@ScreenShot{images/fig2-07} -@caption{While the refinement is running, the refinement progress is -displayed in the PDFfit2 Output panel.} -@end float - -After the fitting is completed, the fit summary is provided in the ``Results'' -tab of the current action panel associated with the fit node. Similarly, if -the ``Results'' tab is displayed when @i{Ni.stru} or @i{Ni-xray.gr} are -selected, values of all corresponding refined parameters for the converged -model are displayed. - -If the fit results are acceptable, one or more refined values could be copied -to become new initial parameters for possible further refinement, where -appropriate. This is be done in the ``Parameters'' tab of the fit by -highlighting refined parameters to be copied, right-clicking, and and selecting -@b{Copy Refined To Initial}. This is illustrated in @ref{fig2-08}. Note that -you loose the original starting values when copying values in this way, which -may make it difficult to reproduce the fit. - -@float Figure,fig2-08 -@ScreenShot{images/fig2-08} -@caption{Updating the set of initial values of refined parameters.} -@end float - -The fit can be displayed graphically by clicking at the ``quick plot'' icon on -the tool bar. Alternatively, desired items to be displayed can be selected from -the plot control and plotted on the screen. Depending on whether the structure -or the data are selected on the fit tree, either refined structural parameters -or the experiment related parameters and fit could be plotted. An example of -the fit display is shown in @ref{fig2-09}, and a selected parameter plot vs -iteration step in @ref{fig2-10}. If the plotting window remains open while the -fitting is in progress, the content will be updated after each fit iteration. - -@float Figure,fig2-09 -@ScreenShot{images/fig2-09} -@caption{An example of PDFgui plotting capabilities: displaying a fit.} -@end float - -@float Figure,fig2-10 -@ScreenShot{images/fig2-10} -@caption{An example of PDFgui plotting capabilities: displaying a parameter.} -@end float - -PDFgui is furnished with ``Journal'' capability, which can be found under the -``View'' menu, and represents a convenient way to archive project-related -notes, as illustrated in @ref{fig2-11}. These notes can be exported as a text -file, or saved along with the entire project for future reference. - -@float Figure,fig2-11 -@ScreenShot{images/fig2-11} -@caption{Using ``Journal'' feature can be a convenient way for taking notes.} -@end float - -The project can be saved at any stage in its present configuration through -choice of @b{Save Project as} or @b{Save Project} as appropriate from the -``File'' drop-down menu. The PDFgui project file has ``ddp'' extension. In -addition to saving a project, various parts of the project, both structure -related and data related, can be exported to external files by making an -appropriate selection from the ``Phases'' and ``Data'' drop-down menus. The -phases (starting or converged) can be saved in one of many formats. The model -PDF profile can be exported through ``Data'' menu and will be saved as a -five-column ``.fgr'' file. The first four columns are @i{r}, @i{G(r)}, @i{dr}, -and @i{dG(r)}, and the fifth column is the difference curve between the data -and the model. Note that the model PDF and the difference are only calculated -within the user-specified fitting range. - -@page -@vskip 0pt plus 1filll -@c @node NODE-NAME, NEXT, PREVIOUS, UP -@node Examples and tutorials, Symmetry expansion, Simple fit, Top -@chapter Examples and tutorials -@cindex examples -@cindex tutorials - -In this chapter we present series of examples and tutorials aimed at users -already comfortable with the GUI, to provide training in advanced GUI features -designed for most common modeling situations, such as building the structure -from scratch, calculating the PDF based on a given structure, linking fits, and -creating and executing a series of fits on a sequence of data sets. - -@c @node NODE-NAME, NEXT, PREVIOUS, UP -@menu -* Symmetry expansion:: -* Calculating PDF:: -* Sequential fitting:: -* Nanoparticle structure:: -@end menu - -@node Symmetry expansion, Calculating PDF, Examples and tutorials, Examples and tutorials -@section Building structure model using crystal symmetry -@cindex create new structure -@cindex symmetry expansion - -@c @b{NB: this part either can be kept or replaced, I felt it's kind of useful -@c to have it to define the purpose of the expansion tool. Please read through -@c and decide if needed, or erase it.-- -@c It should be noted that PDFfit2 operates within the P1 symmetry framework, -@c and extended unit is traditionally used for refinement with the constraints -@c explicitly set, since PDF is used to obtain structure beyond crystallography. -@c Note that the expansion tool is provided in PDFgui for the convenience of the -@c user, and that the space group information serves the purpose of building the -@c constraints within the P1 framework, rather than maintaining the symmetry. -@c Once the constraints are built the symmetry expansion tool finished its job -@c and its services (and more importantly information typed in) are no longer -@c available to the fitting program. The symmetry can be (and frequently is) -@c broken by the user, hopefully intentionally.} - -The purpose of this example is to demonstrate to the user the symmetry -expansion capabilities of PDFgui. The goal is again to create a simple fit of -Ni PDF, but this time from scratch rather than from a preexisting structure -file. The focus will be on the symmetry expansion of the structure, and the -steps that are described earlier in @ref{Simple fit} are left for the user to -recreate. File to be used in this exercise is @i{Ni-xray.gr}. To start, invoke -PDFgui. - -To begin, a new fit again needs to be established by right-clicking the mouse -button on the fit tree pane, and selecting @b{New Fit}. This will generate a -new fit called Fit 1 as in the previous example. The next step in populating -the fitting tree is to introduce a structural model. This time a new phase will -be added and the model built up from scratch. Select the fit icon in the Fit -Tree pane. Then right-click the mouse and select @b{Insert Phase}, which will -modify the current action panel. In the current action panel options are -offered to load a structure from a file or to generate it from scratch. Select -``New'' to build up structure from scratch. The Fit Tree will be populated -with a new item ``New Phase''. Rename this phase to ``Ni fcc''. The current -action panel now displays default phase configuration with ``dummy'' values and -no atoms. Edit the lattice parameters and set them to reflect the symmetry, in -this case set the lengths to 3.52 Angstroms and all the angles to 90 degrees. -Pressing ``Tab'' on the keyboard will take you from one form-field to the next. -To introduce new atoms right-click with your mouse onto @i{elem} tab in the -Phase Constraints grid, and select desired number of atoms in the asymmetric -unit via the dialog box that pops up. For the Ni case, select one row only. A -new row will then show up in the table and the name of the element will be -highlighted. Type in @i{Ni} for the element name. It is important that the -element name is typed in correctly, as this is further used to search a -database for the scattering characteristics of that site@footnote{ -@cindex isotope -To enter a specific isotope, use the ``NucleonNumber-Symbol'' syntax, -for example ``12-C''. Deuterium and tritium can be entered also as -``D'' and ``T'' in addition to the normal syntax ``2-H'' and ``3-H''. -}. -Further, highlight cells in the -@i{u11}, @i{u22}, and @i{u33} columns and type in the initial value 0.0025. - - -Now right-click with the mouse on the element name, and select ``Expand space -group...'' option. A dialog box will appear, as shown in @ref{fig3-01}, -requesting space group information and the choice of origin. Choose ``Fm-3m'' -in the choice box and hit enter. You can also type in the choice box ``Fm-3m'' -or ``225'', the space group number. This will expand the unit cell to four Ni -sites with the proper symmetry. - -@float Figure,fig3-01 -@ScreenShot{images/fig3-01} -@caption{Expanding the unit cell using space group information.} -@end float - -In order to set the symmetry constraints for the refinement, select -``Constraints'' tab, highlight all the atoms, and right-click to invoke a menu. -Note that hitting ``Control'' and ``A'' simultaneously will select all the -atoms if the grid is active. (If the fit tree is active, it will select all -tree items). Click on ``Symmetry constraints...'', and a dialog box will appear -asking for the space group to be used and whether you want the positions and/or -the thermal parameters to be constrained, as shown in @ref{fig3-02}. The -default is to use the space group used for expansion, and to constrain -everything according to the symmetry. Since all the positions are special, -these will not be refinable by symmetry, and the thermal parameters will be -isotropic. The program will assign parameters according to symmetry using -default names that can be renamed and/or reassigned by the user. To be -consistent with the naming from the first example, one could assign the lattice -parameters as @i{@@3} and the isotropic ADPs as @i{@@4}. Note that parameters -can be quickly renamed or consolidated in the ``Parameters'' panel of the fit -node using the right-click menu. It is important to note that the table -reflecting constraints is @i{the only place} that program refers to for the -symmetry. What is written there will be used, and if the table is tampered -with, then the original symmetry obtained using symmetry expansion feature will -@i{not} be preserved. Therefore, the expansion tool represents a convenience -tool and nothing more than that. The remaining steps of this example are -identical to these described in @ref{Simple fit}. - -@float Figure,fig3-02 -@ScreenShot{images/fig3-02} -@caption{Setting up symmetry constraints to be used in a refinement.} -@end float - -@c @node NODE-NAME, NEXT, PREVIOUS, UP -@node Calculating PDF, Sequential fitting, Symmetry expansion, Examples and tutorials -@section Calculating PDF from a structure -@cindex calculating PDF - -There is often a need for obtaining a calculated PDF profile for a given -structure instead of performing a fit. In order to carry out a calculation, an -underlying structure needs to be specified. This can either be loaded from a -file or generated from scratch. Suppose that we have a Ni structure populating -a fit tree using steps described in either @ref{Simple fit} or in @ref{Symmetry -expansion}, and that we would like to calculate Ni PDF using neutron radiation. -Highlight the Ni structure on fit tree. Either right-click and select @b{Insert -Calculation} or select @b{New Calculation} from ``Calculation'' menu. The -current action panel will display information very similar to that when a data -set is loaded, as shown in @ref{fig3-03}. - -@float Figure,fig3-03 -@ScreenShot{images/fig3-03} -@caption{An example of the calculation configuration panel.} -@end float - -Now specify conditions to be used for the calculation, such as radiation type, -calculation range and corresponding @i{r}-grid size, as well as instrument -resolution and maximum momentum transfer parameters. For the later two, the -default values of parameters could be used, or values could be specified that -closely mimic the experimental conditions on some particular instrument of -interest. After the conditions are set, the gear icon on the tool bar can be -used to execute the calculation (or alternatively select @b{Run Selected -Calculation} from the ``Calculations'' menu). For our exercise, select -@i{Neutron} scatterer type. To mimic the experimental data used earlier in the -tutorial, select for example 0.01 for the @i{r}-grid size, and use 0.08 and -25.0 for resolution and maximum momentum transfer parameters respectively. -Execute the calculation and observe the result by clicking on the quick plot -icon on the tool bar. To export the calculated PDF, use the @b{Export Selected -Calculation} choice on the ``Calculations'' menu. - -@c @node NODE-NAME, NEXT, PREVIOUS, UP -@node Sequential fitting, Multistage fitting, Calculating PDF, Examples and tutorials -@section Sequential fitting -@cindex sequential fitting - -In many practical situations there is a need to set a series of refinements -that are linked in a sequence. In what follows we will describe multi-stage -fitting capabilities of PDFgui, followed by description of three pre-made -macros that implement sequential fitting: fitting of @i{r}-series on a single -data set, temperature series on a set of data corresponding to various -temperatures, and a doping series on a set of data corresponding to samples -whose chemical content changes in some systematic way. These macros can be -accessed from the menu bar, ``Fits'' menu, @b{Macros} selection on the -drop-down menu. - - -@c @node NODE-NAME, NEXT, PREVIOUS, UP -@menu -* Multistage fitting:: -* r-series:: -* Temperature series:: -* Doping series:: -* Advanced post-processing of sequential refinement:: -@end menu - -@node Multistage fitting, r-series, Sequential fitting, Sequential fitting -@subsection Multistage fitting -@cindex multistage fitting - -Here we describe how to string together several fits. To begin, create a fit as -explained earlier. We assume this fit is named ``Fit 1''. The next step is to -copy the fit. This is achieved by right-clicking on the fit node in the the fit -tree, and selecting ``Copy'' option from the pop-up menu. Once this is done, -the fit can be pasted by selecting either ``Paste Fit'' or ``Paste Linked Fit'' -from the pop-up menu. We will link the fits manually for the sake of -instruction, so select ``Paste Fit''. (``Paste Linked Fit'' will do all of what -follows automatically.) Selecting ``Paste Fit'' will create ``Fit 1_copy'', a -copy of ``Fit 1'' in the fit, which has the. The next step is to link the fits. -Select the new fit node on the fit tree. All aspects of the fit are duplicated -in the new fit, but so far are not associated with the original fit. - -In the ``Parameters'' panel, select the entire ``Initial'' column. Type ``=Fit -1'' and then press ``Enter''. The ``Initial'' values of the parameters should -now read ``=Fit 1:n'', where @i{n} is the index of the parameter. This brings -us to the linking syntax. A parameter in this fit can be linked to any other -parameter in any other fit with ``=name:index'' syntax. Here, ``name'' is the -name of another fit to which the link is made, and ``index'' is the index of a -parameter in that fit. If ``:index'' is omitted, it will default to the index -of the parameter one is linking from. A linked parameter uses the refined value -of the link as its @i{initial} value, or the initial value if the linked -parameter is not yet refined. An example of this is shown in @ref{fig3-04}. - -@float Figure,fig3-04 -@ScreenShot{images/fig3-04} -@caption{An example of linked fits. The output of a converged fit will -be fed into the succeeding fit in the sequence as an input.} -@end float - -Now that we have a linked fit, we can change it in some aspect. We could delete -and replace the data set or phase, or we could or we can add parameter to see -if we can improve the fit, without modifying the configuration of the original -fit. Here we will add additional parameters to improve the fit. If our Ni -example was used and copied in this exercise, one can select @i{Ni.stru} phase -of ``Fit 1_copy'' and introduce parameter @i{delta2} by inserting ``@@5'' in -the appropriate box of the ``Constraints'' tab of that phase. This is a -quadratic atomic correlation factor, a parameter related to the correlated -motion of atoms, and as such should help in sharpening up the nearest neighbor -PDF peak in the model PDF profile. Highlight the fits on the fit tree by -holding down ``Ctrl'' on the keyboard while selecting each in sequence. -Alternately, select a single fit and hit ``Ctrl''+``Shift''+``A'' -simultaneously on the keyboard. Once the fits are selected, run them by -pressing the ``gear'' icon in the tool bar. Only the highlighted fits will be -executed. The fitting will proceed in stages, so the first fit is executed -first, and, after it is converged, the second one. After the fitting of the -sequence is over, you may plot the results in the same window by selecting both -data set nodes. Change the offset in the plotting window to 0 and plot -@i{Gcalc} versus @i{r}. Notable is a sharper nearest neighbor PDF peak in the -second fit, improving the fit to the Ni data compared to the ``Fit 1'' -achievement. - -We note here that there is also a linear atomic correlation factor @i{delta1}. -This one is appropriate to use in cases of high temperature, while @i{delta2} -is more appropriate for the case of low temperatures. An alternative way to -include the correlated motion effects on PDF is to introduce @i{sratio} -parameter that defines low-@i{r} to high-@i{r} PDF peak ratio, and @i{rcut} -limit needs to be specified that defines a cutoff distance. The two approaches -of accounting for correlated motion should @i{not} be used simultaneously. See -the PDFgui publication and references therein for a more thorough description -of these parameters. - -@c @node NODE-NAME, NEXT, PREVIOUS, UP -@node r-series, Temperature series, Multistage fitting, Sequential fitting -@subsection Sequential fitting of incremental r-series -@cindex sequential fitting -@cindex r-series - -In certain modeling situations the user could benefit from fitting a data set -through a series of refinements that differ one from another by the -corresponding fitting ranges. This could either be a case when upper -@i{r}-limit is to be changed incrementally, or when a fixed width @i{r}-window -is to be defined for a box-car fitting approach. An example of this when one -wants to study the details of the local- to average-structure crossover in a -complex material. PDFgui has a pre-written macro that automates the setup of -this type of refinement. We will illustrate these capabilities through a -simple Ni example. - -Generate a complete fit, including a phase and a dataset, as explained in -@ref{Simple fit}. Select the fit from the fit tree. From the ``Fits'' menu, -select @b{Macros}, and choose ``r-Series'' option. The Current Action panel -will display simple setting requirements, arranged in two rows of three dialog -boxes each, that need to be filled with values to be specified by the user. An -example of this is shown in Figure @ref{fig3-05}. - -The first row deals with the increment setup of the upper @i{r} of the -refinements. User should specify the first and the last fit maximum -@i{r}-value, and corresponding step (increment), all in units of Angstroms. In -the second row information is needed to specify the lower @i{r} refinement -limit. Again, the user sets the first and the last value, and step. This allows -for a box car of either fixed or variable width to be defined. If the second -row is left blank, the corresponding refinement series will be with -incremental maximum @i{r} only, and fixed lower limit. For the purpose of this -exercise lets perform incremental fitting of Ni-data with 4 steps total, and -fixed lower limit. To achieve this, type 5 for the first upper limit, 20 for -the last upper limit, and the step of 5 Angstroms. Leave the second row blank. -Once this is done, make sure that the Ni fit, which in this situation serves as -a template, is highlighted in the fit tree, and then click ``OK'' in the -current action panel. This will generate 4 new fits below the original fit, -and these four fits will constitute your series, with desired incremental -limits. Select all four of them and execute the refinement. Once the sequence -is done, you can review the results using the plot control. - -@float Figure,fig3-05 -@ScreenShot{images/fig3-05} -@caption{Appearance of the setup panel for specifying an incremental r-series -fit conditions.} -@end float - -@c @node NODE-NAME, NEXT, PREVIOUS, UP -@node Temperature series, Doping series, r-series, Sequential fitting -@subsection Sequential fitting of temperature series -@cindex sequential fitting -@cindex temperature series - -Frequently, one must handle a large number of data sets originating from a -single sample collected at various temperatures. One of the common modeling -schemes in such cases is to perform sequential fitting of such data series, -which is known to yield well behaved modeling parameters. PDFgui has a -pre-written macro that allows for this modeling situation to be accommodated. - -We will describe the procedure using an example of a temperature series of data -collected on LaMnO3 at various temperatures from 300 K to 1150 K at NPDF -instrument at LANSCE at Los Alamos National Laboratory. This material exhibits -Jahn-Teller (JT) order-disorder phase transition just above 700 K, where the -long range orbital order is lost at high temperature, but the local JT -distortion survives. The formal space group does not change at this transition. - -To begin, from the ``File'' menu use @b{Open Project} selection to open -@i{lmo-template.dpp} project from the tutorial directory. This project -consists of a fit called @i{lmo-pbnm }, which will serve as a template and -which contains @i{Pbnm} phase of LaMnO3 and a 300 K data set. The fit -refinement is set up to cover 1.7-19.5 Angstroms range, and all the parameter -values are set to their converged values for this temperature. The fit setup -uses isotropic ADPs for all atomic sites. In the same directory data -corresponding to various temperatures exist, in particular @i{300K.gr}, -@i{550K.gr}, @i{650K.gr}, @i{700K.gr}, @i{720K.gr}, @i{730K.gr}, @i{740K.gr}, -@i{750K.gr}, @i{800K.gr}, @i{880K.gr}, @i{980K.gr}, @i{1050K.gr}, @i{1100K.gr}, -and @i{1150K.gr}. We will establish a T-series fit sequence. Select @b{Macros} -from the ``Fit'' menu on the menu bar, and choose ``Temperature Series''. The -current action panel will reflect the selection. A tool is provided that -allows for data sets to be added. Click on ``Add'' button. Using ``Shift'' and -mouse-select operation you should select all the data sets mentioned in the -above list, except the 300 K one, as this is already in the template fit, and -then press ``Open''. All the data sets will be loaded. Since the files contain -meta-data, as mentioned earlier, the GUI is going to pick up temperature -information from the files. User should verify that the information is correct. -The data can be ordered by temperature by clicking the ``Temperature'' header. - -@float Figure,fig3-06 -@ScreenShot{images/fig3-06} -@caption{Setting up a T-series sequential refinement for LaMnO3. Ordering -by temperature will ensure that the fits are linked correctly.} -@end float - -Order the data by temperature (@ref{fig3-06}), as otherwise the series of fits -that is to be automatically generated in the next step will be linked in an -arbitrary way in which the data were loaded, rather than to reflect the -scientific logic. There should be 13 data sets. Next, ensure that the template -fit is selected on the fit tree. If this is the case, the ``OK'' button becomes -clickable. Clicking on the ``OK'' button will generate a sequence of linked -fits in the fit tree in the order of the temperature increase. Each fit is -linked to the previous, except for the template fit for the 300 K data. -Highlight all the fits in the fit tree to start the sequential refinement of -the T-series. The results can then be displayed in Fit Control such that -various converged fit parameters are plotted versus temperature. - -In terms of the science behind the LaMnO3 example, it is interesting to plot -isotropic ADP of the oxygen at general position. Select all the phases on the -fit tree by selecting one and then hitting the ``Control'', ``Shift'' and ``A'' -keys on your keyboard simultaneously. This will select all the phases at once. -On the plot control choose the temperature for @i{x} axis, and select the Uiso -of O2 (for example atom 20) for the @i{y} axis. Clicking ``Plot'' will display -the plot of Uiso(20) vs T. - -@float Figure,fig3-07 -@ScreenShot{images/fig3-07} -@caption{Displaying the refinement results as a function of external -parameter: T-series refinement of LaMnO3, example of isotropic ADP of -oxygen atom on general position in @i{Pbnm} setting. Notable are the offsets -just above 700 K (Jahn-Teller transition), and at around 1000 K when sample -converts from orthorhombic to rhombohedral symmetry.} -@end float - -Despite quite high temperatures, an onset of the static offset above the -transition temperature is clearly marked by this parameter, as apparent in -@ref{fig3-07}. Curious user could repeat the same T-series refinement -restricting the refinement range upper limit to say 5-6 Angstroms and observe -the outcome. The refinement sequence execution should be very quick in this -case. - -@c @node NODE-NAME, NEXT, PREVIOUS, UP -@node Doping series -@subsection Sequential fitting of doping series -@cindex sequential fitting -@cindex doping series - -Fitting a series of PDF data that correspond to a set of samples with related -chemistry, such as various doping series, represents another important -sequential modeling aspect that is supported in PDFgui. - -We will describe the procedure using an example of a series of data collected -on LaMnO3 and series of Ca-doped LaMnO3 samples with various Ca content from 0 -to 0.28 at GEM instrument at ISIS, UK. To begin, from the ``File'' menu use -@b{Open Project} selection to open @i{lcmo-template.dpp} project from the -tutorial directory, which has an initial setup for this exercise. Note the -letter @i{c} in the file name, in contrast to the name used in the previous -example. This project consists of a fit called @i{lcmo-pbnm}, which will serve -as a template and which contains @i{Pbnm} phase of LaMnO3 and a 10 K data set, -@i{x000t010q35.gr}. The difference here with respect to the template used in -the previous example is that Ca sites are introduced in the structure, but are -assigned zero occupancy. However, existence of the Ca dopant species in the -structure of the template is essential for the macro to operate. Also, upper -limit used in Fourier transform for obtaining this set of data is 35 inverse -Angstroms, in contrast to 32 inverse Angstroms in previous example. Since -different instrument was used, the value of @i{Qdamp} is different than in -previous example. - -@float Figure,fig3-08 -@ScreenShot{images/fig3-08} -@caption{After loading of the Ca-doping data series of LaMnO3 system, proper -doping assignment needs to be carried out, as the doping levels introspected -from the file names in this example incorrectly reflect the scientific -situation. Note that dopant atom has to be present in the template seed used -to generate the linked sequence of fits.} -@end float - -In the same directory data corresponding to various Ca contents exist, -collected at 10 K temperature, in particular @i{x004t010q35.gr}, -@i{x012t010q35.gr}, @i{x016t010q35.gr}, @i{x020t010q35.gr}, @i{x024t010q35.gr}, -and @i{x028t010q35.gr}. It should be noted at this point that the data files do -not contain any relevant meta-data in the file headers. However, the doping -level is somehow encrypted into the file names. We will establish a doping -series fit sequence. Select @b{Macros} from the ``Fit'' menu on the menu bar, -and choose ``Doping Series''. The current action panel will reflect the -selection. The base element and dopant need to be specified. A tool is provided -that allows for data sets to be added. Click on ``Add'' button. Using -``Shift'' and mouse-select operation you should select all the data sets -mentioned in the above list, and then press ``Open'' button. All the data sets -will be loaded. The GUI will introspect both the file names and files -themselves in attempt to obtain the doping (or in previous example temperature) -information. Since the files do not contain meta-data, as mentioned earlier, -the GUI is going to pick up doping information from the file names. The user -should verify that the information is correct. In this particular case the -doping information will not be correctly picked up, as for example 004 from the -name is meant to be 0.04 doping, and the GUI would try to interpret it as 4.0 -doping. Similarly 028 would be interpreted as 28.0, while it was intended to -mean 0.28 doping. These values should be edited and fixed manually by clicking -on the corresponding values and simply typing in the correct values (Figure -@ref{fig3-08}). The data can be ordered by doping by clicking the header. -After you are done with editing, order the data by doping, as otherwise the -series of fits that is to be automatically generated in the next step will be -linked in an arbitrary way in which the data were loaded, rather than to -reflect the scientific logic. There should be 6 data sets (with the initial -x=0.0 data set there will be 7 chained fits total after this setup is done). -Next, ensure that the template fit is selected on the fit tree. If this is the -case, the ``OK'' button becomes clickable. Clicking on the ``OK'' button will -generate a sequence of linked fits in the fit tree in the order of the Ca -content increase. Highlight all the fits in the fit tree to start the -sequential refinement of the doping series. - -@float Figure,fig3-09 -@ScreenShot{images/fig3-09} -@caption{Sequence of refined parameters, such as lattice constants, can be -plotted vs doping using PDFgui plotting facilities. Figure features lattice -parameter @i{b} in @i{Pbnm} space group setting for series of Ca-doped LaMnO3 -samples for doping concentrations between 0 and 0.28 at 10 K temperature.} -@end float - -After the convergence is achieved for all the fits in the fit tree, the results -can be displayed graphically such that various converged fit parameters are -plotted versus Ca content. An example is provided in Figure @ref{fig3-09} -featuring one of the lattice parameters. - -@c @node NODE-NAME, NEXT, PREVIOUS, UP -@node Advanced post-processing of sequential refinement -@subsection Advanced post-processing of sequential refinement -@cindex project post-processing -@cindex data extraction -@cindex tui scripts - -While PDFgui allows to collate data from a series of sequential -refinements, there are many data query options that are not -possible or very tedious with a GUI. A particularly tedious task would -be to extract bond lengths for every temperature refined in -a large series. The GUI could supply menus for these tasks, -but there are just too many options to serve them all. In fact, -the GUI just does not seem to be suitable interface and things -are much easier and more flexible to accomplish with Python scripts. - -The idea is to setup and run sequential refinement with PDFgui, but to -do complicated data extractions with simple Python scripts. -The PDFgui installation includes a @samp{tui} (Text User Interface) -module that allows simple access to the data in a PDFgui project. - -As a first example, let us assume that a converged sequential refinement -from @ref{Temperature series} has been saved under the same name as -@i{lmo-template.ddp}. -The following Python script extracts temperatures and refined -values of the lattice parameter @i{c} -@example -# python script -from diffpy.pdfgui import tui # import the tui library -prj = tui.LoadProject('lmo-template.ddp') # read PDFgui project file -temperatures = prj.getTemperatures() # list of temperature values -phases = prj.getPhases() # list of phase objects -tcount = len(temperatures) # number of temperature points - -for i in range(tcount): - Ti = temperatures[i] - # get the refined lattice parameter c - ci = phases[i].refined.lattice.c - print(Ti, ci) -@end example - -@noindent -Save the example above to a file, say ``lmo_refined_c.py'' and run -it as -@example -python lmo_refined_c.py -@end example -@noindent -Note that the script cannot load the unmodified @i{lmo-template.ddp} file, -because it does not have any refinement results. - - -The tutorial directory contains an advanced script -``tui_mno_bond_lengths.py'', which extracts the shortest -Mn-O bond lengths from the same PDFgui project. Please, see -the comments in the script for detailed explanation. - -To learn more about the tui module and about the objects -and functions that it returns, please see the API -documentation for diffpy.pdfgui at -@url{https://diffpy.github.io/diffpy.pdfgui}. - -Feel free to ask at the -@url{https://groups.google.com/d/forum/diffpy-users, diffpy-users} -group if you need help with data extracting scripts. - -@c @node NODE-NAME, NEXT, PREVIOUS, UP -@node Nanoparticle structure -@section Nanoparticle structure -@cindex nanoparticle structure -@cindex nanoparticle diameter - -Determining the structure of a nanoparticle is notoriously difficult. -Diffraction experiments on nanoparticle samples yield broad diffraction -patterns that are hard to analyze using conventional crystallographic -approaches. The PDF analysis of nanoparticles is becoming increasingly common. -The PDF of a nanoparticle features sharp peaks conveying structural -information. The PDF signal gets damped at higher distances due to the -diminished number of pairs in the nanoparticle structure that contribute to -those distances. For certain simpler cases when nanoparticles can be assumed to -have spherical shape, characteristic parameters such as nanoparticle diameter -can be obtained. - -PDFgui is capable of modeling the effect of the finite nanoparticle size using -a spherical shape factor. Relevant PDF parameter is @i{spdiameter} which is the -diameter of the nanoparticle. This parameter is highly correlated with various -other parameters one would like to refine, such as anisotropic ADPs, scale -factors, correlated motion parameters and so on. The refinement procedure is -therefore rather delicate and the solutions are not as robust as we are used to -in cases of crystalline materials. - -To illustrate the program capabilities we present a case of CdSe nanoparticle -approximately 3nm in size. It useful to have PDF data for a crystalline -reference, where available/applicable. In this exercise we start from a -prepared project file @i{CdSe-nano.ddp}. This project contains two fits: the -first one is a bulk CdSe reference, and the other pertains to the CdSe -nanoparticle. For consistency the PDFs of both bulk and nano samples were -obtained using @i{Qmax} of 14 inverse Angstroms, although the bulk material PDF -could have been processed using a higher value. Synchrotron x-ray radiation -was used to obtain the data at 300 K, based on an experiment carried out at -6-ID-D at the Advanced Photon Source at Argonne National Laboratory. The -structure used for both data sets is wurtzite, space group P63mc. From -calibrations on Ni standard @i{Qdamp} value of 0.0486 was obtained and is used -here. - -We first carry out a refinement on the bulk reference. This is carried -out over a range from 1.7 to 19.8 Angstroms, using 7 parameters: lattice -parameters @i{a} and @i{c} (@i{@@1} and @i{@@2} respectively), selenium @i{z} -fractional coordinate (@i{@@11}), isotropic ADPs for Cd and Se (@i{@@21} and -@i{@@23} respectively), the data scale factor (@i{@@100}), and finally -correlated motion related quadratic term coefficient @i{delta2} (@i{@@200}). -The converged fit results in parameter values that can be further used for -reference when modeling the nanoparticle data. We note that while the fit is -reasonable, the values of the isotropic ADPs are enlarged. The fit can be -further improved if anisotropic ADPs are introduced, although the z-direction -related components will remain enlarged due to the stacking disorder present in -the structure. The referent value of 5.69 for @i{delta2} will be used as a -starting value for the nanoparticle fit. - -In the nanoparticle refinement we will use the same starting values for all the -parameters, except for @i{delta2} and the nanoparticle diameter, -@i{spdiameter}. The former is set to 5.69, and the later to 25 Angstroms. In -other cases an approximate value of the spherical nanoparticle size is usually -known, and it is the best to start from a reasonably good guess. Refining the -nanoparticle data reveals nanoparticle diameter of approximately 30 Angstroms, -as further illustrated in @ref{fig3-10}. Enlarged values of isotropic ADPs are -again observed, and the fit is reasonably good. Further improvements can be -obtained by introducing anisotropic ADPs, where again values related to the -z-direction will remain abnormally large most probably due to the stacking -related disorder. A detailed description of this system and successful -PDF modeling can be found in this publication: -@url{https://link.aps.org/doi/10.1103/PhysRevB.76.115413,Quantitative -size-dependent structure and strain determination of CdSe nanoparticles using -atomic pair distribution function analysis}. - -@float Figure,fig3-10 -@ScreenShot{images/fig3-10} -@caption{Fitting the structure of a nanoparticle: 3nm CdSe -nanoparticle example.} -@end float - -In general, a successful fitting scenario depends on particular details of a -structural problem one is determined to solve. The problem of determining the -structure of a nanoparticle remains difficult. PDFgui is not intended to -necessarily provide @i{the} solution, it is rather a helpful tool in the -process of determining new details and exploring the space of possible solution -candidates, yielding success in some instances. - -@c @node NODE-NAME, NEXT, PREVIOUS, UP -@node Extras, PDF plotting, Nanoparticle structure, Top -@chapter Extras -@cindex extras - -@menu -* PDF plotting:: -* Displaying the structure:: -* Advanced usage and special needs:: -@end menu - -@node PDF plotting, Displaying the structure, Extras, Extras -@section PDF plotting -@cindex PDF plotting - -Plotting capabilities of PDFgui are provided through the plot control panel and -the quick-plot icon on the tool bar. A quick-plot is created by selecting a -node in the fit tree and then clicking the quick-plot icon in the tool bar. The -same quick-plot can be created by middle-clicking on a node in the fit tree. - -The plot control allows for selection of @i{x} and @i{y} coordinates for -plotting. The actual quantities that could be assigned to the coordinates is -determined by selection of either Fit, or Phase, or Data on the fit tree. The -choices for @i{x} and @i{y} coordinates varies depending on what is selected on -the fit tree. Special options like index, temperature and doping are available -as choices for @i{x} in cases of plotting multiple fit results from sequential -fitting protocols. The plot window provides essential functionality such as -zoom, pan, cursor coordinate tracking, and shifts. Features such as saving, -exporting and printing are also available. The principal intent of the plotting -functionality is to allow quick access to the fitting results to enhance the -scientific process. If data is selected on the fit tree, the user can plot -various aspects of the PDF function, such as data, model and difference PDF -profiles as a function of inter-atomic distance @i{r}. If the fit or the phase -are selected, then various parameters, both structural and internal can be -plotted instead. Since several formal plotting examples were given through the -tutorial exercise, and having simplicity of usage in mind, no other plotting -examples are provided, hoping that the usage is sufficiently simple for users -to master individually with ease. An example plot of Rw vs refinement step is -shown in @ref{fig4-01} for Ni example. - -@page - -@float Figure,fig4-01 -@ScreenShot{images/fig4-01} -@caption{Plotting window featuring Rw vs refinement step for Ni example. -The basic functionality for manipulating the plot is provided through icons -on the tool bar of the plotting window.} -@end float - -@c @node NODE-NAME, NEXT, PREVIOUS, UP -@node Displaying the structure, Advanced usage and special needs, PDF plotting, Extras -@section Displaying the structure -@cindex displaying the structure -@cindex structure visualization - -For those users with a structural visualizer available in their system -configuration, PDFgui allows for initial or refined structures to be visualized -by passing required structural information that program. This is achieved by -highlighting a desired phase on the fit tree, and then selecting @b{Plot -Initial Structure} or @b{Plot Refined Structure} from the ``Phases'' drop-down -menu. The quick-plot button (or middle-click) will also invoke the structure -viewer with the refined structure, or initial structure if the refined -structure does not yet exist. The control of the visualization is dependent on -the viewer used. The viewer can set under the ``Edit->Preferences'' menu, see -full details in @ref{Configuration of structure viewer}. - - -An example Ni structure visualization with AtomEye is shown in @ref{fig4-02}. - -@float Figure,fig4-02 -@ScreenShot{images/fig4-02} -@caption{Using AtomEye functionality (if installed on your system) for 3D -visualization of the initial and refined PDF structures: example of Ni -structure.} -@end float - -@c @node NODE-NAME, NEXT, PREVIOUS, UP -@node Advanced usage and special needs, PDFgui reference sheets, Displaying the structure, Extras -@section Advanced usage and special needs -@cindex advanced usage -@cindex special needs - -The PDFgui is designed to accommodate most common modeling situations. However, -it does not encapsulate all the capabilities available within the modeling -engine, such as calculation of differential PDFs, handling atoms with special -scattering properties, etc. Advanced usage of PDFfit2 engine to resolve any -such special modeling need that user may have is available through usage of -Python scripts in the expert command line mode, similar to that featured in the -PDFFIT program. Handling these situations requires detailed knowledge of the -PDFfit2 syntax based on Python, which is beyond the scope of this user guide -and will be described elsewhere. Refer to the PDFfit2 API -(@url{https://www.diffpy.org/doc/pdffit2} and the diffpy-users -group (@url{https://groups.google.com/d/forum/diffpy-users}) for help with PDFfit2 -scripting. - -@c @node NODE-NAME, NEXT, PREVIOUS, UP -@node PDFgui reference sheets, PDFgui shortcut keys, Advanced usage and special needs, Top -@chapter PDFgui reference sheets -@cindex PDFgui reference sheets -@cindex reference sheets - -@menu -* PDFgui shortcut keys:: -* Command line arguments:: -* List of PDFfit2 variables:: -* PDF peak width:: -@end menu - -@node PDFgui shortcut keys -@section PDFgui shortcut keys -@cindex PDFgui shortcut keys -@cindex shortcuts -@cindex hot keys - - -@noindent -@b{Fit tree} - -@table @kbd - -@item Ctrl+A -Select all items in the fit tree. - -@item Ctrl+Shift+A -Once an object is selected on the fit tree, using this shortcut key will -select all the objects on the tree that are of the same type. For example, if -a single data set is selected on the tree, hitting this hot key will make all -the data sets belonging to all the fits in the tree to become selected. This is -particularly useful for simultaneously plotting various fit results across the -fit tree. - -@item Ctrl+C -Copy selected item. - -@item Ctrl+X -Copy and delete selected item. - -@item Ctrl+V -Paste previously copied item. Note that this will only paste the item to a -legal position in the tree. For example, a phase node cannot be pasted into an -empty tree. - -@end table - - -@noindent -@b{Phase configuration grid} - -@table @kbd - -@item Ctrl+A -Select all items. - -@item / -Extend existing selection by atom types or indices. - -@item Delete -Delete row. This will delete any wholly selected row. - -@item Ctrl++ -Add an atom to the grid. - -@item Ctrl+- -Same as Delete. - -@end table - - -@noindent -@b{Phase constraints grid} - -@table @kbd - -@item Ctrl+A -Select all items. - -@item / -Extend existing selection by atom types or indices. - -@item Delete -Delete contents of selected cells. - -@end table - - -@node Command line arguments -@section Command line arguments -@cindex command line options -@cindex startup options -@cindex pdfgui arguments - -PDFgui can be started with an existing project file if it is given -as a command line argument. If the project file cannot be loaded, -the program terminates without starting the GUI an returns nonzero -exit code. In addition the @command{pdfgui} executable accepts the -following command line options: - -@table @option - -@item -h, --help -Show a brief usage information. - -@item -V, --version -Show program version. - -@end table - -@page -@noindent -@b{Debugging} - -@table @option - -@item --db-noed -Disable exception catching to error report dialog. Unhandled -exceptions should then result in program crash. - -@item --db-nocf -No confirmation - exit without asking to save modified project. - -@item --db-pdb -Start Python debugger for unhandled error exceptions instead -of showing the error report dialog. - -@end table - - -@node List of PDFfit2 variables -@section List of PDFfit2 variables -@cindex PDFfit2 variables -@cindex variables - - -The following is the list of PDFfit2 variables, including their default values -in parentheses, and a brief description and a note, where appropriate. Note -that some of the variables used in PDFFIT are renamed in PDFfit2. The reference -of these changes is provided for the convenience and orientation of those users -that are used to the old naming scheme. - -@menu -* New variables:: -* Renamed variables:: -* Preserved variables:: -@end menu - -@c --------------------------------------------------------------------- -@node New variables, Renamed variables, List of PDFfit2 variables, List of PDFfit2 variables -@subheading New variables - -@defvr {Phase} spdiameter -(float @AA{}, default 0 @AA{}) @* -@var{spdiameter} is a particle diameter for PDF shape damping function. -Shape damping is not applied when @var{spdiameter} equals zero. -@end defvr - -@defvr {Phase} stepcut -(float @AA{}, default 0 @AA{}) @* -The PDF is truncated to zero at r-values greater than @var{stepcut}, when -positive. -@end defvr - -@defvr {Phase} anisotropy(n) -@b{anisotropy(n)} -(bool, inferred from @var{uij(n)} values) @* -Flag for anisotropic thermal displacements of atom n. -Setting of @var{anisotropy(n)} updates the @var{uij(n)} -or @var{uisoequiv(n)} values. -@end defvr - -@defvr {Phase} uisoequiv(n) -(float @AA{}@math{^2}, calculated from @var{uij(n)} values) @* -Isotropic thermal displacement of atom n or equivalent displacement for -anisotropic atom. For anisotropic sites the setting of @var{uisoequiv(n)} -scales values of the @var{uij(n)} elements. @var{uisoequiv(n)} can be -constrained only for isotropic atoms. -@end defvr - -@c --------------------------------------------------------------------- -@node Renamed variables, New variables, Preserved variables, List of PDFfit2 variables -@subheading Renamed variables - -@defvr {Dataset} dscale -(float unitless, @var{dsca[s]} in PDFFIT) @* -Scale factor for the selected dataset. -@end defvr - -@defvr {Dataset} qdamp -(float @AA{}@math{^-1}, default 0 @AA{}@math{^-1}, @var{qsig} in PDFFIT) @* -PDF Gaussian dampening envelope due to limited Q-resolution. -Not applied when equal to zero. The Gaussian envelope is of the form -@EquationMark{} -@tex -$$ B(r) = e^{-{(r Q_{damp})^{2} \over 2} } $$ -@end tex -@end defvr - -@defvr {Dataset} qbroad -(float @AA{}@math{^-1}, default 0 @AA{}@math{^-1}, @var{qalp} in PDFFIT) @* -PDF peak broadening from increased intensity noise at high Q. -Not applied when equal zero. -See the definition of the @ref{PDF peak width} for a detailed explanation. -@end defvr - -@defvr {Phase} uij(n) -(float @AA{}@math{^2}, ij=(11, 22, 33, 12, 13, 23), @var{u[i,n]} in PDFFIT) @* -Elements of anisotropic displacement tensor of atom n. -@end defvr - -@defvr {Phase} occ(n) -(float unitless, @var{o[n]} in PDFFIT) @* -Occupancy of site n. -@end defvr - -@defvr {Phase} pscale -(float unitless, @var{csca[p]} in PDFFIT) @* -Scale factor of the current phase. -@end defvr - -@defvr {Phase} delta1 -(float @AA{}, default 0 @AA{}, @var{gamm} in PDFFIT) @* -Coefficient for (1/r) contribution to the peak sharpening. -See the definition of the @ref{PDF peak width} for a detailed explanation. -@end defvr - -@defvr {Phase} delta2 -(float @AA{}@math{^2}, default 0 @AA{}@math{^2}, @var{delt} in PDFFIT) @* -Coefficient for 1/r@math{^2} contribution to the peak sharpening. -See the definition of the @ref{PDF peak width} for a detailed explanation. -@end defvr - -@defvr {Phase} sratio -(float unitless, default 1, @var{srat} in PDFFIT) @* -Sigma ratio for bonded atoms. Reduction factor for PDF peak width accounting -for correlated motion of bonded atoms. -@end defvr - -@c --------------------------------------------------------------------- -@node Preserved variables, PDF peak width, Renamed variables, List of PDFfit2 variables -@subheading Preserved variables - -@defvr {Dataset} qmax -(float @AA{}@math{^-1}, default 0 @AA{}) @* -@var{qmax} cutoff is an experimental parameter having fixed -value determined during the PDF data processing in the Fourier -transform step. Finite data range used in the Fourier transform -is a source of termination ripples. Termination ripples are -@i{not} applied in PDF calculation when @var{qmax} is set to zero. The -effect is simulated using fast Fourier transformation (FFT). -The original array of @i{G} values is first padded by the same number of zeros -and then by more zeros to reach the next power of 2. The padded -@i{G} array is transformed by FFT and any coefficients @i{F} that correspond -to @i{Q} values greater than @var{qmax} are reset to zero. The adjusted -coefficient array @i{F} is then transformed by inverse FFT back to @i{G'} -and cut out at the original length of @i{G}. The imaginary components -in @i{G'} are ignored as they are only due to round-off errors. -@end defvr - -@defvr {Phase} lat(i) -(float @AA{} or degrees, i=1,2,...,6) @* -Lattice parameters a, b, c, alpha, beta, gamma of the current phase. -Can be also used as lat('a') etc. -@end defvr - -@defvr {Phase} {x(n), y(n), z(n)} -(float unitless) @* -Fractional coordinates for atom n. -@end defvr - -@defvr {Phase} rcut -(float @AA{}, default 0 @AA{}) @* -Radius cutoff for applying @var{sratio} sharpening factor. -@end defvr - -@c --------------------------------------------------------------------- -@node PDF peak width -@section PDF peak width - -The PDF peak width contains contributions from thermal and zero point -displacements as well as static disorder. For large distances @i{r} the motion -of the two contributing atoms is uncorrelated. For small distances, however, -the motion can be strongly correlated leading to a sharpening of the first -peak(s) in the observed PDF. PDFfit2 provides three different correction terms -for the PDF peak width. The final width is given by -@EquationMark{} -@tex -$$ -\sigma_{ij} = \sigma^{\prime}_{ij} \sqrt{ 1 - {\delta_1 \over r_{ij}} - - {\delta_2 \over r_{ij}^2} + Q_{broad}^2 \, r_{ij}^2 } -$$ -@end tex - -@noindent Here the primed sigma is the peak width without correlation, which is -computed from the anisotropic displacement parameters. The first two terms -correct for the effects of correlated motion. Within the scope of the users -guide, we just mention that the term @var{delta2/r@math{^2}} describes the low -temperature behavior, and term @var{delta1/r} describes the high temperature -case. Since the two parameters are highly correlated, one will in practice -choose which one to refine. The last term in the equation models the PDF peak -broadening as a result of the Q resolution of the diffractometer. In many cases -this term will only be significant for refinements over wider @i{r}-ranges. -Note that the Q resolution also results in an exponential dampening of the PDF -peaks which is modeled using the parameter @var{qdamp}. - -@c Ending of a TexInfo File -@node Index, Top -@unnumbered Index - -@printindex cp - -@bye diff --git a/doc/manual/redistribution.texinfo b/doc/manual/redistribution.texinfo deleted file mode 100644 index 9d5f5dae..00000000 --- a/doc/manual/redistribution.texinfo +++ /dev/null @@ -1,19 +0,0 @@ -Redistribution and use in source and binary forms, with or without -modification, are permitted provided that the following conditions are met: - -@bigskip{} - -Redistributions of source code must retain the above copyright notice, this -list of conditions and the following disclaimer. - -@bigskip{} - -Redistributions in binary form must reproduce the above copyright notice, this -list of conditions and the following disclaimer in the documentation and/or -other materials provided with the distribution. - -@bigskip{} - -Neither the names of COLUMBIA UNIVERSITY, MICHIGAN STATE UNIVERSITY nor the -names of their contributors may be used to endorse or promote products derived -from this software without specific prior written permission. diff --git a/doc/manual/Farrow-jpcm-2007.pdf b/doc/source/Farrow-jpcm-2007.pdf similarity index 100% rename from doc/manual/Farrow-jpcm-2007.pdf rename to doc/source/Farrow-jpcm-2007.pdf diff --git a/doc/manual/Proffen-jac-1999.pdf b/doc/source/Proffen-jac-1999.pdf similarity index 100% rename from doc/manual/Proffen-jac-1999.pdf rename to doc/source/Proffen-jac-1999.pdf diff --git a/doc/source/examples.rst b/doc/source/examples.rst new file mode 100644 index 00000000..712686f4 --- /dev/null +++ b/doc/source/examples.rst @@ -0,0 +1,270 @@ +.. _examples: + +Examples +######## + +=================== +Sequential fitting +=================== + +------------------------- +r series +------------------------- + +In certain modeling situations the user could benefit from fitting a data set through a series of refinements that differ one from another by the corresponding fitting ranges. An example of this when one wants to study the details of the local- to average-structure crossover in a complex material. PDFgui has a pre-written macro that automates the setup of this type of refinement. + + +1. Create a fit as in :ref:`lesson1`. + +2. Select the fit from the fit tree. From the “Fits” menu, select Macros, and choose “r-Series” option. The Current Action panel will display following setting requirements + +3. type "5" for the first upper limit, "20" for the last upper limit, and the step of "5" Angstroms. Leave the second row blank. + +4. click “OK” in the current action panel and 4 new fits with desired incremental limits are geberated below the original fit. + + .. figure:: images/fig3-05.png + :align: center + :figwidth: 100% + + Figure 3.5: Appearance of the setup panel for specifying an incremental r-series fit conditions. + + + The first row deals with the increment setup of the upper r of the refinements. User should specify the first and the last fit maximum r-value, and corresponding step (increment), all in units of Angstroms. + + In the second row information is needed to specify the lower r refinement limit. Again, the user sets the first and the last value, and step. This allows for a box car of either fixed or variable width to be defined. If the second row is left blank, the corresponding refinement series will be with incremental maximum r only, and fixed lower limit. + +5. Select all four of them and execute the refinement. Once the sequence is done, you can review the results using the plot control. + + + +.. _temperature-series: +---------------------------------------- +temperature series +---------------------------------------- + +Frequently, one must handle a large number of data sets originating from a single sample collected at various temperatures. One of the common modeling schemes in such cases is to perform sequential fitting of such data series, which is known to yield well behaved modeling parameters. + +Input files: + +- :download:`Temperature data series ` containing: + + 1. a temperature series of data collected on LaMnO3 at various temperatures from 300 K to 1150 K. + 2. a template project named ``lmo-template.dpp``. + +LaMnO3 exhibits Jahn-Teller (JT) order-disorder phase transition just above 700 K, where the long range orbital order is lost at high temperature, but the local JT distortion survives. The formal space group does not change at this transition. + +The data collected at NPDF instrument at LANSCE at Los Alamos National Laboratory. The project consists of a fit called lmo-pbnm , which will serve as a template and which contains *Pbnm* phase of LaMnO3 and a 300 K data set. The fit refinement is set up to cover 1.7-19.5 Angstroms range, and all the parameter values are set to their converged values for this temperature. The fit setup uses isotropic ADPs for all atomic sites. + + + +1. open ``lmo-template.dpp`` use "Open Project" selection from "File" menu. +2. Select Macros from the “Fit” menu on the menu bar, and choose “Temperature Series”. The current action panel will reflect the selection. +3. Click on “Add” button. Using “Shift” and mouse-select operation you should select all the data sets mentioned in the above list, except the 300 K one, as this is already in the template fit, and then press “Open”. + + + .. figure:: images/fig3-06.png + :align: center + :figwidth: 100% + + Figure 3.6: Setting up a T-series sequential refinement for LaMnO3. Ordering by temperature will ensure that the fits are linked correctly. + +4. Order the data by temperature. The data can be ordered by temperature by clicking the “Temperature” header. + + Since the files contain meta-data, the GUI is going to pick up temperature information from the files. User should verify that the information is correct. + +5. Ensure that the template fit is selected on the fit tree. Click on the “OK” button. This will generate a sequence of linked fits in the fit tree in the order of the temperature increase. Each fit is linked to the previous, except for the template fit for the 300 K data + +6. Highlight all the fits in the fit tree which can be done by selecting a fit and hitting “Ctrl”+“Shift”+“A” . + +7. start the sequential refinement by clicking |gear|. + +8. On the plot control choose the temperature for x axis, and select the Uiso of O2 (for example atom 20) for the y axis. Clicking “Plot” will display the plot of Uiso(20) vs T. + + + .. figure:: images/fig3-07.png + :align: center + :figwidth: 100% + + + Figure 3.7: Displaying the refinement results as a function of external parameter: T-series refinement of LaMnO3, example of isotropic ADP of oxygen atom on general position in *Pbnm* setting. Notable are the offsets just above 700 K (Jahn-Teller transition), and at around 1000 K when sample converts from orthorhombic to rhombohedral symmetry. + + +Despite quite high temperatures, an onset of the static offset above the transition temperature is clearly marked by this parameter, as apparent in Figure 3.7. Curious user could repeat the same T-series refinement restricting the refinement range upper limit to say 5-6 Angstroms and observe the outcome. The refinement sequence execution should be very quick in this case + + +----------------------------------- +doping series +----------------------------------- + +Fitting a series of PDF data that correspond to a set of samples with related chemistry, such as various doping series, represents another important sequential modeling aspect that is supported in PDFgui. + + +Input files: + +- :download:`Doping data series ` containing: + + 1. series of Ca-doped LaMnO3 samples with various Ca content data from 0 to 0.28. + 2. a template project named ``lcmo-template.dpp``. + + +The data are collected on LaMnO3 at GEM instrument at ISIS, UK. The project consists of a fit called lcmo-pbnm, which will serve as a template and which contains *Pbnm* phase of LaMnO3 and a 10 K data set, x000t010q35.gr. + +The difference here with respect to the template used in the previous example is that Ca sites are introduced in the structure, but are assigned zero occupancy. However, existence of the +Ca dopant species in the structure of the template is essential for the macro to operate. Also, +upper limit used in Fourier transform for obtaining this set of data is 35 inverse Angstroms, +in contrast to 32 inverse Angstroms in previous example. + +1. open ``lcmo-template.dpp`` use "Open Project" selection from "File" menu. +2. Select Macros from the “Fit” menu on the menu bar, and choose “Doing series”. The current action panel will reflect the selection. + + + .. figure:: images/fig3-08.png + :align: center + :figwidth: 100% + + Figure 3.8: After loading of the Ca-doping data series of LaMnO3 system, proper doping assignment needs to be carried out, as the doping levels introspected from the file names in this example incorrectly reflect the scientific situation. Note that dopant atom has to be present in the template seed used to generate the linked sequence of fits. + + +3. Click on “Add” button. Using “Shift” and mouse-select operation you should select all the data sets mentioned in the above list, and then press “Open” button. + + +3. Specify the base element and dopant. Verify the doping information and fix them by clicking on the corresponding values and simply typing in the correct values. + + It should be noted at this point that the data files do not contain any relevant meta-data in the file headers. the GUI fill the fields by picking up doping information from the file names. These values should be checked manually. + +4. Order the data by clicking the header. + +5. Ensure that the template fit is selected on the fit tree. Click on the “OK” button. This will generate a sequence of linked fits in the fit tree in the order of the Ca content increase. + +6. Highlight all the fits in the fit tree which can be done by selecting a fit and hitting “Ctrl”+“Shift”+“A” . + +After the convergence is achieved for all the fits in the fit tree, the results can be displayed +graphically such that various converged fit parameters are plotted versus Ca content. + + + + .. figure:: images/fig3-09.png + :align: center + :figwidth: 100% + + Figure 3.9: Sequence of refined parameters, such as lattice constants, can be plotted vs doping using PDFgui plotting facilities. Figure features lattice parameter *b* in *Pbnm* space group setting for series of Ca-doped LaMnO3 samples for doping concentrations between 0 and 0.28 at 10 K temperature. + + + + +================================================= +Advanced post-processing of sequential refinement +================================================= + +While PDFgui allows to collate data from a series of sequential refinements, there are many data query options that are not possible or very tedious with a GUI. A particularly tedious +task would be to extract bond lengths for every temperature refined in a large series. In fact, the GUI just does not seem to be suitable interface and things are much easier +and more flexible to accomplish with Python scripts. + +As a first example, let us assume that a converged sequential refinement from :ref:`temperature-series` , has been saved under the same name as *lmotemplate.ddp*. The following Python script extracts temperatures and refined values of the lattice parameter c:: + + # python script + from diffpy.pdfgui import tui + # import the tui library + prj = tui.LoadProject('lmo-template.ddp') # read PDFgui project file + temperatures = prj.getTemperatures() + # list of temperature values + phases = prj.getPhases() + # list of phase objects + tcount = len(temperatures) + # number of temperature points + for i in range(tcount): + Ti = temperatures[i] + # get the refined lattice parameter c + ci = phases[i].r + + +Save the example above to a file, say “lmo refined c.py” and run it as:: + + python lmo_refined_c.py + +Note that the script cannot load the unmodified *lmo-template.ddp* file, because it does not have any refinement results. + +The tutorial directory contains an advanced script :download:`tui mno_bond_lengths.py `, which +extracts the shortest Mn-O bond lengths from the same PDFgui project. Please, see the +comments in the script for detailed explanation. + +To learn more about the tui module and about the objects and functions that it returns, please see the API documentation for `diffpy.pdfgui `_ . + + +Feel free to ask at the `diffpy-users `_ group if you need help with data extracting scripts. + + + +====================== +Nanoparticle structure +====================== + +Determining the structure of a nanoparticle is notoriously difficult. Diffraction experiments +on nanoparticle samples yield broad diffraction patterns that are hard to analyze using +conventional crystallographic approaches. The PDF analysis of nanoparticles is becoming +increasingly common. + + +The PDF signal gets damped at higher distances due to the diminished number +of pairs in the nanoparticle structure that contribute to those distances. For certain simpler +cases when nanoparticles can be assumed to have spherical shape, characteristic parameters +such as nanoparticle diameter can be obtained. + +PDFgui is capable of modeling the effect of the finite nanoparticle size using a spherical +shape factor. Relevant PDF parameter is ``spdiameter`` which is the diameter of the nanoparticle. This parameter is highly correlated with various other parameters one would like to +refine, such as ``anisotropic ADPs``, ``scale factors``, ``correlated motion parameters`` and so on. +The refinement procedure is therefore rather delicate and the solutions are not as robust as +we are used to in cases of crystalline materials. + +To illustrate the program capabilities we present a case of CdSe nanoparticle approx- +imately 3nm in size. + +Input files: + +- :download:`Doping data series ` containing: + + 1. two PDF data collected from the bulk and naoparticle material. + 2. a project named ``CdSe-nano.ddp`` + 3. a structure model named ``CdSe-wurtzite.stru`` + + +This project contains two fits: the first one is a bulk CdSe reference, and the other pertains to the CdSe nanoparticle. For consistency the PDFs of both bulk and nano samples were obtained using Qmax of 14 inverse Angstroms, although the bulk material PDF could have been processed using a higher value. +Synchrotron x-ray radiation was used to obtain the +data at 300 K, based on an experiment carried out at 6-ID-D at the Advanced Photon +Source at Argonne National Laboratory. + + +The structure used for both data sets is wurtzite, +space group P63mc. From calibrations on Ni standard Qdamp value of 0.0486 was obtained +and is used here. + + +1. Refine the parameter on the bulk references. + + The fit is carried out over a ``Fit Range`` from 1.7 to 19.8 Angstroms, using 7 parameters: lattice parameters ``a`` and ``c`` (``@1`` and ``@2`` respectively), selenium ``z`` fractional coordinate (``@11``), isotropic ADPs for Cd and Se (``@21`` and ``@23`` respectively), the data ``Scale Factor`` (``@100``), and finally correlated motion related quadratic term coefficient ``delta2`` (``@200``). + + We note that while the fit is reasonable, the values of the isotropic ADPs are enlarged. The fit can be further improved if anisotropic ADPs are introduced, although the z-direction related components will remain enlarged due to the stacking disorder present in the structure. The referent value of 5.69 for ``delta2`` will be used as a starting value for the nanoparticle fit. + + +2. Refine the parameter on the nanoparticle. + + we will use the same starting values for all the parameters, except for ``delta2`` and the nanoparticle diameter, ``spdiameter``. The former is set to 5.69, and the later to 25 Angstroms. + + + In other cases an approximate value of the spherical nanoparticle size is usually known, and it is the best to start from a reasonably good guess. Refining the nanoparticle data reveals nanoparticle diameter of approximately 30 Angstroms, as further illustrated in Figure 3.10. Enlarged values of isotropic ADPs are again observed, and the fit is reasonably good. + + + .. figure:: images/fig3-10.png + :align: center + :figwidth: 100% + + Figure 3.10: Fitting the structure of a nanoparticle: 3nm CdSe nanoparticle example. + + +Further improvements can be obtained by introducing anisotropic ADPs, where again values related to the z-direction will remain abnormally large most probably due to the stacking related disorder.A detailed description of this system and successful PDF modeling can be found in this publication: `Quantitative size-dependent structure and strain determination of CdSe nanoparticles using atomic pair distribution function analysis `_. + + +In general, a successful fitting scenario depends on particular details of a structural prob- lem one is determined to solve. The problem of determining the structure of a nanoparticle remains difficult. PDFgui is not intended to necessarily provide the solution, it is rather a helpful tool in the process of determining new details and exploring the space of possible solution candidates, yielding success in some instances. + +.. |gear| image:: /images/gear-icon.png +.. |stop| image:: /images/stop-icon.png diff --git a/doc/source/extras.rst b/doc/source/extras.rst new file mode 100644 index 00000000..6556b306 --- /dev/null +++ b/doc/source/extras.rst @@ -0,0 +1,118 @@ +.. _extras: + +Extras +###### + +============ +PDF plotting +============ + + +Plotting capabilities of PDFgui are provided through the plot control panel and the quick-plot icon on the tool bar. A quick-plot is created by selecting a node in the fit tree and +then clicking the quick-plot icon in the tool bar. The same quick-plot can be created by +middle-clicking on a node in the fit tree. + + +The plot control allows for selection of x and y coordinates for plotting. +The +**actual quantities** that could be assigned to the coordinates is determined by selection of either ``Fit``, +or ``Phase``, or ``Data`` on the fit tree. The choices for x and y coordinates varies depending +on what is selected on the fit tree. +**Special options** like *index*, *temperature* and *doping* +are available as choices for x in cases of plotting multiple fit results from sequential fitting +protocols. The **plot window** provides essential functionality such as *zoom*, *pan*, *cursor* +*coordinate tracking*, and *shifts*. Features such as *saving*, *exporting* and *printing* are also +available. + +The principal intent of the plotting functionality is to allow quick access to the +fitting results to enhance the scientific process. If ``Data`` is selected on the fit tree, the user +can plot various aspects of the PDF function, such as data, model and difference PDF +profiles as a function of inter-atomic distance r. If the ``Fit`` or the ``Phase`` are selected, then +various parameters, both structural and internal can be plotted instead. + + +Since several formal +plotting examples were given through the tutorial exercise, and having simplicity of usage in +mind, no other plotting examples are provided, hoping that the usage is sufficiently simple +for users to master individually with ease. An example plot of Rw vs refinement step is +shown in Figure 4.1 for Ni example. + + + + .. figure:: images/fig4-01.png + :align: center + :figwidth: 100% + + Figure 4.1: Plotting window featuring Rw vs refinement step for Ni example. The basic functionality for manipulating the plot is provided through icons on the tool bar of the plotting window. + + + +======================== +Displaying the structure +======================== + +PDFgui can visualize 3D structures by displaying them with an external visualization program. The visualization program needs to be specified together with a suitable structure +format in the “Edit → Preferences” menu in PDFgui. The structure plotting feature has +been tested with the following programs: + +============================================ =============================== +AtomEyeAtomEye structure viewer, XCFG format http://li.mit.edu/A/Graphics/A/ +============================================ =============================== +PyMOLPyMOL structure viewer, PDB format https://www.pymol.org +============================================ =============================== + +**A note for AtomEye users:** + +AtomEye requires its standard output is connected to a terminal. On Unix this happens +when pdfgui is started from a terminal. However if you prefer to start PDFgui using a +desktop shortcut or via “Run Application” dialog of the window manager, you need to put +the following information to the “Edit → Preferences” menu of PDFgui.:: + + Structure viewer executable: xterm + Argument string: -iconic -e ATOMEYE %s + Structure format: xcfg + +In the above, ``ATOMEYE`` is the path to the ATOMEYE executable. + +For Cygwin users, the workaround is to launch the executable from a batch file. Batch +files can only run in a command window on Windows and so AtomEye’s requirements would +be for sure satisfied. In addition the batch file can be used to adjust environment variables:: + + atomeye.bat + ------------------------------------------------------------------------ + set DISPLAY=localhost:0 + set PATH=C:\cygwin\bin;C:\cygwin\usr\X11R6\bin;C:\ATOMEYE_DIR;%PATH% + start A.exe %* + ------------------------------------------------------------------------ + + Here ``ATOMEYE_DIR`` needs to be replaced with a proper path. Make sure that the X-server +application included with Cygwin is started. + + +With a structural visualizer available, PDFgui +allows for initial or refined structures to be visualized by passing required structural information that program. This is achieved by highlighting a desired phase on the ``Fit Tree``, and +then selecting ``Plot Initial Structure`` or ``Plot Refined Structure`` from the “Phases” drop-down menu. The quick-plot button (or middle-click) will also invoke the structure viewer +with the refined structure, or initial structure if the refined structure does not yet exist. The control of the visualization is dependent on the viewer used. + +An example Ni structure visualization with AtomEye is shown in Figure 4.2. + + + + .. figure:: images/fig4-02.png + :align: center + :figwidth: 100% + + Figure 4.2: Using AtomEye functionality (if installed on your system) for 3D visualization of the initial and refined PDF structures: example of Ni structure. + +================================ +Advanced usage and special needs +================================ + +The PDFgui is designed to accommodate most common modeling situations. However, +it does not encapsulate all the capabilities available within the modeling engine, such as +calculation of differential PDFs, handling atoms with special scattering properties, etc. + +Advanced usage of PDFfit2 engine to resolve any such special modeling need that user +may have is available through usage of Python scripts in the expert command line mode, +similar to that featured in the PDFFIT program. Handling these situations requires de-tailed knowledge of the PDFfit2 syntax based on Python, which is beyond the scope of +this user guide and will be described elsewhere. Refer to the `PDFfit2 API `_ and the `diffpy-users group `_ for help with PDFfit2 scripting. diff --git a/doc/manual/images/Makefile b/doc/source/images/Makefile similarity index 100% rename from doc/manual/images/Makefile rename to doc/source/images/Makefile diff --git a/doc/manual/images/eq-01.png b/doc/source/images/eq-01.png similarity index 100% rename from doc/manual/images/eq-01.png rename to doc/source/images/eq-01.png diff --git a/doc/manual/images/eq-02.png b/doc/source/images/eq-02.png similarity index 100% rename from doc/manual/images/eq-02.png rename to doc/source/images/eq-02.png diff --git a/doc/manual/images/fig2-01.png b/doc/source/images/fig2-01.png similarity index 100% rename from doc/manual/images/fig2-01.png rename to doc/source/images/fig2-01.png diff --git a/doc/manual/images/fig2-02.png b/doc/source/images/fig2-02.png similarity index 100% rename from doc/manual/images/fig2-02.png rename to doc/source/images/fig2-02.png diff --git 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doc/manual/pdfgui.pdf rename to doc/source/pdfgui.pdf diff --git a/doc/source/tutorial.rst b/doc/source/tutorial.rst index 7b88c041..3b5d0ae0 100644 --- a/doc/source/tutorial.rst +++ b/doc/source/tutorial.rst @@ -7,27 +7,66 @@ Please, have your co-workers or students try it out and let us know if you have any comments. We want to make it really easy for the new users to get started with PDFgui. -======================================= -Lesson 1: Creating simple fit of Ni PDF -======================================= - Input files: - :download:`Ni data ` containing: 1. Ni-xray.gr - experimental X-ray PDF data 2. Ni.stru - Ni f.c.c. structure in PDFfit format +In this exercise Ni PDF data obtained using synchrotron x-ray radiation collected at 6-ID-D at the Advanced Photon Source is used. Note that among the exercise files there is also a file Ni-neutron.gr, obtained using neutron radiation at the GPPD diffractometer at the IPNS facility at the Argonne National Laboratory. Both x-ray and neutron datasets were collected at 300 K. + This manual will help you to get started with ``PDFgui``. We strongly recommend that that you refer to the book `Atomic pair distribution function analysis: a primer` by Simon J. L. Billinge, Kirsten Jensen Soham Banerjee, Emil S. Bozin, Benjamin A. Frandsen, Maxwell W. Terban and Robert J. Koch, Oxford: -Oxford University Press, 2024. URL: https://global.oup.com/academic/product/atomicpair-distribution-function-analysis-9780198885801?cc=us&lang=en& -for much more extensive and detailed descriptions of carrying out fits with PDFgui (and the related program diffpy-cmi). +Oxford University Press, 2024. URL: https://global.oup.com/academic/product/atomic-pair-distribution-function-analysis-9780198885801 for much more extensive and detailed descriptions of carrying out fits with PDFgui (and the related program diffpy-cmi). + +============= +PDFgui layout +============= + +First, Open ``pdfgui``. Instructions for doing this depend on your system, but an example would be to open a terminal, activate your pdfgui conda environment, and type ``pdfgui`` at the prompt, or to double-click a project file on windows. + +Once PDFgui is invoked, a PDFgui window comes up. Its layout consists of a +``Menu Bar``, a ``Tool Bar``, and a set of four panes. The menu bar contains +drop-down menus that provide various aspects of PDFgui functionality. The tool +bar features icons for commonly used operations: creating a new project, +opening an existing project, saving a project, executing a refinement or +calculation, stopping a refinement or calculation, and making a quick plot. The +four panes consist of the ``Fit Tree``, ``Plot Control``, the ``Current Action`` +pane, and the ``PDFfit2 Output`` panel. + +.. figure:: images/fig2-01.png + :align: center + :figwidth: 100% + + Figure 2.1: Appearance of a PDFgui window after a structure model is loaded. + +The ``Fit Tree`` is used in setting up a fit protocol. The ``Plot Control`` serves the user’s needs +for graphically displaying the fits, as well as various fit-related parameters. The content of +the ``Current Action`` panel changes as the refinement is being set up. It is a functional panel +through which the user configures the fit attributes, sets the fit constraints, reviews the fit +settings, displays fitting results, and also carries out other setup steps. The progress of the +PDFfit2 refinement engine is displayed in the ``PDFfit2 output`` panel. + + + +All panels except the +current action panel are dockable windows that can be dragged across the screen, resized +and arranged to accommodate the individual visual needs of the user. The window layout +can also be controlled via the “View” drop-down menu on the menu bar. An important part +of the PDFgui operativity is also conveniently available through mouse operations such as +select and right-click. + + +.. _lesson1: +======================================= +Lesson 1: Creating simple fit of Ni PDF +======================================= + Procedure: -1. Open ``pdfgui``. Instructions for doing this depend on your system, but an example would be - to open a terminal, activate your pdfgui conda environment, and type ``pdfgui`` at the prompt, - or to double-click a project file on windows. +1. Open ``pdfgui``. 2. Create a new Fit: 1. In the GUI locate the ``Fit Tree`` panel. In the default layout it is at the top left of the page. @@ -43,15 +82,14 @@ Procedure: valid structure model file, a ``.stru`` or a ``.cif`` file. 3. Note, an alternative workflow for adding structural models is to select ``New Phase`` from the ``Phases`` dropdown menu. - If you select the Phase in the ``Fit Tree`` by left clicking on it, you will see in the - right panel 3 tabs, ``Configure`` ``Constraints``, ``Results``. Feel free to click one - these tabs and look inside. The Configure panel has the initial inputs from the loaded str or cif file, - The ``Constraints`` panel will hold the constraints we will set up for our fits, it should be empty now, - and the results tab will contain the results of any fit. + If you select the Phase in the ``Fit Tree`` by left clicking on it, you will see in the right panel 3 tabs, ``Configure``, ``Constraints``, ``Results``. As shown in the Figure 2.1. Feel free to click one these tabs and look inside. + + The ``Configure`` panel displays configuration information from the structure file. The top portion contains lattice parameters, phase scale factor, and a set of parameters intended to be used to account for correlated atomic motion effects that typically sharpen the nearest neighbor PDF peak. These are ``delta1``, ``delta2``, ``sratio``, and ``rcut``. The ``spdiameter`` and ``stepcut`` parameters include scatterer size effects in the PDF. These parameters will be described later. The bottom part of the panel contains standard unit cell content related information such as atomic species, their fractional coordinates, anisotropic ADPs, and site occupancies. The ``Constraints`` panel will hold the constraints we will set up for our fits, it should be empty now, and the results tab will contain the results of any fit. Note that what you see on the right is "Context Dependent", it depends on what you have selected on the left. By selecting a phase on the left, the tabs on the right contain information about that phase, and so on. + 4. Load experimental PDF data: 1. As before, hover over your cursor over the title of your fit and right-click. This time select ``Insert Data Set`` from the pop-up menu. @@ -59,20 +97,86 @@ Procedure: Again, the right panel shows 3 tabs, now for properties of this dataset. + + .. figure:: images/fig2-02.png + :align: center + :figwidth: 100% + + Figure 2.2: Appearance of a PDFgui window after a PDF dataset is loaded. + + The ``Configure`` + panel displays configuration information from the data file. It should be noted that depend-ing on the software used to prepare the experimental PDF from the raw data, the file may + (or may not) contain meta-data reflecting the experimental conditions and configuration. + For example, software ``PDFgetX2`` and ``PDFgetN``, which can be used to prepare PDFs from + x-ray and neutron total scattering experiments respectively, supply meta-data in the header + oset configuration panel. + + Caution should be exercised by the user to verify that these data + indeed correspond to the experimental conditions. In the present example, x-ray radiation + is used, and so the x-ray selection is turned on for the ``Scatterer Type``. The ``data range``, ``fit + range``, ``data scale factor``, ``maximum Q value`` used in Fourier transform to obtain the experi- + mental PDF and the experiment specific parameters are displayed. + Parameters describing + experimental resolution effects, ``Qdamp`` and ``Qbroad``, and experimental conditions, such as + ``temperature`` and ``doping`` (used for bookkeeping and for parametric plots) are also shown. + If no meta-data are present in a data file, this information should be supplied by the user. + + Note also that the changes occurred at this stage in the plot control panel, allowing user to + plot the data. This is achieved by selecting r in the X-choice box and Gobs (the observed :math:`G(r))` in the Y-list box and then pressing the “Plot” button. Since no fitting has occurred + so far, an attempt to plot calculated PDF profile or a difference yields a blank plot. The + data can also be displayed by clicking the rightmost "plot" button |plot| in the tool bar. + + 5. Define what is refined: - 1. Click on the `Ni-xray.gr` data and select the "Constraints" tab. - 2. Type ``@1`` into the "Scale Factor" edit box. - 3. Select the `Ni.stru` phase and its "Constraints" tab. - 4. Fill "a", "b", "c" boxes with ``@5``. + + Having specified the initial structure to be refined, and the data set to be fit, we proceed + to the refinement setup. + The adjustments and constraint setup are done on both the experimental data and the refined structure levels, toggling between the corresponding ``Configure`` and ``Constraints`` tabs. + + 1. Click on the `Ni-xray.gr` data and select the ``Configure`` tab. + 2. Type "1.7" into the ``Fit Range`` edit box and "0.08" into the ``Qdamp`` edit box. + + .. figure:: images/fig2-03.png + :align: center + :figwidth: 100% + + Figure 2.3: Adjusting data set related configuration. + + Since there is no physical information in the region of of r below the nearest neighbor PDF peak position (as seen in the plot), and since this region is often affected by noise and experimental artifacts, it is wise to exclude it from fitting. + We therefore set the value of the lower boundary of the ``Fit range`` to 1.7. (Note that the + units are Angstroms). In addition, we set ``Qdamp parameter`` to a more realistic starting + value of 0.08. This is an instrument-dependent parameter is typically obtained through a + conventional calibration process at each PDF experiment using a standard sample such as Ni or Si. + + + 3. select the ``Constraints`` tab. + 4. Type ``@1`` into the "Scale Factor" edit box and ``@2`` into the "Qdamp" edit box. + + .. figure:: images/fig2-04.png + :align: center + :figwidth: 100% + + Figure 2.4: Setting up the refinement parameters and constraints of the structure model. Here we are defining "variables" that will be refined and giving them names - variable "@1", "@5", etc. and linking them to model parameters by typing them + variable "@1", "@2", etc. and linking them to model parameters by typing them in the text-box associated with the parameter. So by typing ``@1`` in the data "Scale-Factor" text box we are saying that we are logically assigning the constraint equation ``data.scale_factor = variable("@1")``. + + 5. Select the `Ni.stru` phase, adjusting the initial parameter values if necessary (not done here) and proceeding to ``Constraints`` tab. + 6. Fill "a", "b", "c" boxes with ``@3``. Fill "u11", "u22", "u33" cells with ``@4``. + + + .. figure:: images/fig2-05.png + :align: center + :figwidth: 100% + + Figure 2.5: Setting up the refinement parameters and constraints of the PDF data. + When we assign the three parameters ``a``, ``b`` and ``c`` to the same variable, - ``@5``, we are implicitly ensuring that the refinement will respect + ``@2``, we are implicitly ensuring that the refinement will respect the cubic symmetry of the nickel structure and that ``a = b = c``, because the three parameters are assigned to the same variable, so however much ``a`` is changed in the refinement, ``b`` and ``c`` will be changed by the same amount. @@ -80,6 +184,10 @@ Procedure: the same, so we have to also ensure that the initial values of ``a``, ``b`` and ``c`` are the same as each other to ensure that the structure is cubic and remains so. + Also, isotropic ADPs are assigned to all Ni atoms in the refined cell as refinement parameter ``@4``. + This can conveniently be done by highlighting the “u11”, “u22” and “u33” cells for all four + atoms, and typing ``@4`` . + PDFgui allows us to express more complex constraint equations than simply assigning a parameter to a variable. In general, we can type into be Constraints tab text box any math expression: @@ -102,32 +210,79 @@ Procedure: and their initial values. Each one also has a check-box that allows you to fix them (prevent them from varying in the subsequent refinement). Unchecked boxes mean the variable will be refined. - 2. When you are satisfied with the configuration, click the "gear" icon on the toolbar - and watch the fit progress in the terminal window. + + .. figure:: images/fig2-06.png + :align: center + :figwidth: 100% + + Figure 2.6: Reviewing the fit parameters and conditions. + + + 2. When you are satisfied with the configuration, click the "gear" icon |gear| on the toolbar and watch the fit progress in the terminal window. The refinement can be stopped prematurely by clicking on the “stop” icon |stop| on the tool bar. During the refinement the refinement progress will be directly reported in the PDFfit2 Output panel. + + + After the fitting is completed, the fit summary is provided in the “Results” tab of the current action panel associated with the fit node. + + + .. figure:: images/fig2-07.png + :align: center + :figwidth: 100% + + Figure 2.7: Refinement progress is displayed in the PDFfit2 Output panel. + + + + 3. If the fit results are acceptable, one or more refined values could be copied to become new initial parameters for possible further refinement, where appropriate. This is be done in the ``Parameters`` tab of the fit by highlighting refined parameters to be copied, right-clicking, and and selecting "Copy Refined To Initial". + + + .. figure:: images/fig2-08.png + :align: center + :figwidth: 100% + + Figure 2.8: Updating the set of initial values of refined parameters. 7. Plot the results: 1. Select the data in the fit (in this case the `Ni-xray.gr` dataset) by left clicking it. - 2. Click the ``plot`` icon in the toolbar. This is the icon that looks a bit like a PDF - to the right of the Gear and the red/grey X. + 2. Click the "plot" icon |plot| in the toolbar. + + .. |plot| image:: /images/plot-icon.png + :height: 5ex A new window pops up with the plots. It will show the data in blue, the best-fit model - curve in red, and offset below, the difference curve in green. The offset of the difference + curve in red, and offset below, the difference curve in green. + The offset of the difference curve appears at a default value of ``-5.0``. You can make your plot more pretty and meaningful - by typing a different offset into the ``offset`` text box and hitting ``Plot`` again. + by typing a different offset into the ``offset`` text box and hitting "plot" |plot| again. - It is possible to configure the plot in the ``Plot Control`` panel in the GUI. + Depending on whether the structure or the data are selected on the fit tree, either refined structural parameters or the experiment related parameters and fit could be plotted. + + It is also possible to configure the plot in the ``Plot Control`` panel in the GUI. In the default layout it will be at the lower-left of the GUI panel. - 1. To plot the fit (as was done above) elect "r" as the X plotting variable. + 1. To plot the fit (as was done above) select "r" as the X plotting variable. 2. Hold down shift and select "Gcalc" and "Gtrunc" as the Y plotting variables. 3. Click the "Plot" button. This panel allows more plotting options for advanced cases such as plotting the values of parameters refined across multiple fits to extract temperature dependent information. + .. figure:: images/fig2-09.png + :align: center + :figwidth: 100% + + Figure 2.9:An example of PDFgui plotting capabilities: displaying a fit. + + .. figure:: images/fig2-10.png + :align: center + :figwidth: 100% + + Figure 2.10:An example of PDFgui plotting capabilities: displaying a parameter. + 8. Save your project for later use. + The project can be saved at any stage in its present configuration through choice of Save Project as or Save Project as appropriate from the ``File`` drop-down menu. The PDFgui project file has “ddp” extension. In addition to saving a project, various parts of the project, both structure related and data related, can be exported to external files by making an appropriate selection from the ``Phases`` and ``Data`` drop-down menus. The phases (starting or converged) can be saved in one of many formats. The model PDF profile can be exported through ``Data`` menu and will be saved as a five-column “.fgr” file. The first four columns are :math:`r, G(r), dr, \text{and }dG(r)`, and the fifth column is the difference curve between the data and the model. Note that the model PDF and the difference are only calculated within the user-specified fitting range. + ====================================================== Lesson 2: Build structure model using crystal symmetry ====================================================== @@ -135,7 +290,7 @@ Lesson 2: Build structure model using crystal symmetry In the previous example the initial structure was defined by an existing file. However, PDFgui makes it very easy to build a structure model from scratch and constrain it with arbitrary crystal symmetry. 1. Create a blank structure: - 1. Click the FITTING tab. + 1. Click the "Fitting" tab. 2. Repeat steps 1-3a from Lesson 1, but choose the "New" button. Rename "New Phase" to "Ni fcc". 2. Define asymmetric unit: @@ -150,6 +305,12 @@ In the previous example the initial structure was defined by an existing file. H You should now have four atoms in the atoms grid. + .. figure:: images/fig3-01.png + :align: center + :figwidth: 100% + + Figure 3.1: Expanding the unit cell using space group information. + 4. Generate symmetry constraints: 1. Select the "Constraints" tab. 2. Select all atoms. This can be done by dragging the mouse over the atom names or by clicking on the "elem" header. @@ -158,6 +319,12 @@ In the previous example the initial structure was defined by an existing file. H The u11-u33 cells should all read the same value. The "x", "y" and "z" cells should be all empty because Ni atoms are at special positions in Fm-3m. You may try to select lower-symmetry space and check what happens with the constraints. The space group constraints may be mixed by selecting different groups of atoms, for example, when only certain species show lowered symmetry. + It is important to + note that the table reflecting constraints is the only place that program refers to for the + symmetry. What is written there will be used, and if the table is tampered with, then + the original symmetry obtained using symmetry expansion feature will not be preserved. + Therefore, the expansion tool represents a convenience tool and nothing more than that. + 5. Continue the fit as in Lesson 1. ============================= @@ -184,22 +351,42 @@ Learn how to string together fits. This is the linking syntax: ``=name:index``. "name" is the name of another fit. "index" is the index of a parameter in that fit. - If you omit "index", it will default to the index of the parameter you are linking from. A linked parameter uses the refined value of the link as its initial value. This is useful when you are running several related fits. + If you omit "index", it will default to the index of the parameter you are linking from. A linked parameter uses the refined value of the link as its initial value. This is useful when you are running several related fits. An example of this is shown below. + + + .. figure:: images/fig3-04.png + :align: center + :figwidth: 100% + + Figure 3.4: An example of linked fits. 5. Add more fit parameters: 1. Select the "Constraints" tab of the `Ni.stru` phase below "Fit 1_copy". - 2. Write ``@9`` in the "delta2" box. + 2. Write ``@9`` in the ``delta2`` box. 6. Run the fit and plot the results: - 1. Run the fit as in Lesson 1. - 2. Plot the fit as in Lesson 1, but this time hold down Control and select the data sets from "Fit 1" and "Fit 1_copy". You can change the "offset" in the plotting window to 0 to place the plots on top of each other. + 1. Hold down Control and select the data sets from "Fit 1" and "Fit 1_copy". Alternately, select a single fit and hit “Ctrl”+“Shift”+“A” simultaneously on the keyboard. + 2. Press "gear" icon |gear| in the tool bar. + 2. Change the offset in the plotting window to 0 and plot Gcalc versus r. + + Notice that Once the when running the fits by pressing the “gear” icon |gear|, only the highlighted fits will be executed. The fitting will proceed in stages, so the first fit is executed first, and, after it is converged, the second one. + + +``delta2`` is a quadratic atomic correlation factor, a parameter related to the correlated motion of atoms, and as such should help in sharpening up the nearest neighbor PDF peak in the model PDF profile. + +We note here that there is also a linear atomic correlation factor ``delta1``. This one is appropriate to use in cases of high temperature, while ``delta2`` is more appropriate for the case of low temperatures. An alternative way to include the correlated motion effects on PDF is to introduce ``sratio`` parameter that defines low-r to high-r PDF peak ratio, and ``rcut`` limit needs to be specified that defines a cutoff distance. The two approaches of accounting for correlated motion should not be used simultaneously. See the PDFgui publication and references therein for a more thorough description of these parameters. + ========== References ========== -1. :download:`(pdf) <../manual/Proffen-jac-1999.pdf>`, +1. :download:`(pdf) `, Th. Proffen and S. J. L. Billinge, PDFFIT a program for full profile structural refinement of the atomic pair distribution function, J. Appl. Crystallogr. 32, 572-575 (1999) -2. :download:`(pdf) <../manual/Farrow-jpcm-2007.pdf>`, +2. :download:`(pdf) `, C. L. Farrow, P. Juhas, J. W. Liu, D. Bryndin, J. Bloch, Th. Proffen and S. J. L. Billinge, PDFfit2 and PDFgui: Computer programs for studying nanostructure in crystals, J. Phys.: Condens. Matter 19, 335219 (2007) + + +.. |gear| image:: /images/gear-icon.png +.. |stop| image:: /images/stop-icon.png diff --git a/news/rm_texinfo.rst b/news/rm_texinfo.rst new file mode 100644 index 00000000..790d30b1 --- /dev/null +++ b/news/rm_texinfo.rst @@ -0,0 +1,23 @@ +**Added:** + +* + +**Changed:** + +* + +**Deprecated:** + +* + +**Removed:** + +* + +**Fixed:** + +* + +**Security:** + +* From 26fabef5f18f6ad6d83f7e09f3f5a7874e4b84d7 Mon Sep 17 00:00:00 2001 From: Yuchen Ethan Xiao Date: Tue, 18 Mar 2025 14:21:11 -0400 Subject: [PATCH 059/102] docs: fix typos, viewer list, and news --- doc/source/extras.rst | 10 +++++----- doc/source/tutorial.rst | 40 ++++++++++++++++++++++++++++++++++++---- news/rm_texinfo.rst | 4 ++-- 3 files changed, 43 insertions(+), 11 deletions(-) diff --git a/doc/source/extras.rst b/doc/source/extras.rst index 6556b306..af92ef3b 100644 --- a/doc/source/extras.rst +++ b/doc/source/extras.rst @@ -55,11 +55,11 @@ PDFgui can visualize 3D structures by displaying them with an external visualiza format in the “Edit → Preferences” menu in PDFgui. The structure plotting feature has been tested with the following programs: -============================================ =============================== -AtomEyeAtomEye structure viewer, XCFG format http://li.mit.edu/A/Graphics/A/ -============================================ =============================== -PyMOLPyMOL structure viewer, PDB format https://www.pymol.org -============================================ =============================== +=================================== =============================== +VESTA structure viewer https://jp-minerals.org/vesta/ +=================================== =============================== +PyMOL structure viewer, PDB format https://www.pymol.org +=================================== =============================== **A note for AtomEye users:** diff --git a/doc/source/tutorial.rst b/doc/source/tutorial.rst index 3b5d0ae0..f2f44115 100644 --- a/doc/source/tutorial.rst +++ b/doc/source/tutorial.rst @@ -24,7 +24,7 @@ Oxford University Press, 2024. URL: https://global.oup.com/academic/product/atom PDFgui layout ============= -First, Open ``pdfgui``. Instructions for doing this depend on your system, but an example would be to open a terminal, activate your pdfgui conda environment, and type ``pdfgui`` at the prompt, or to double-click a project file on windows. +First, open ``pdfgui``. Instructions for doing this depend on your system, but an example would be to open a terminal, activate your pdfgui conda environment, and type ``pdfgui`` at the prompt, or to double-click a project file on windows. Once PDFgui is invoked, a PDFgui window comes up. Its layout consists of a ``Menu Bar``, a ``Tool Bar``, and a set of four panes. The menu bar contains @@ -284,7 +284,7 @@ Procedure: The project can be saved at any stage in its present configuration through choice of Save Project as or Save Project as appropriate from the ``File`` drop-down menu. The PDFgui project file has “ddp” extension. In addition to saving a project, various parts of the project, both structure related and data related, can be exported to external files by making an appropriate selection from the ``Phases`` and ``Data`` drop-down menus. The phases (starting or converged) can be saved in one of many formats. The model PDF profile can be exported through ``Data`` menu and will be saved as a five-column “.fgr” file. The first four columns are :math:`r, G(r), dr, \text{and }dG(r)`, and the fifth column is the difference curve between the data and the model. Note that the model PDF and the difference are only calculated within the user-specified fitting range. ====================================================== -Lesson 2: Build structure model using crystal symmetry +Lesson 2: Building structure model using crystal symmetry ====================================================== In the previous example the initial structure was defined by an existing file. However, PDFgui makes it very easy to build a structure model from scratch and constrain it with arbitrary crystal symmetry. @@ -327,8 +327,40 @@ In the previous example the initial structure was defined by an existing file. H 5. Continue the fit as in Lesson 1. + +========================================== +Lesson 3: Calculating PDF from a structure +========================================== + +There is often a need for obtaining a calculated PDF profile for a given structure instead +of performing a fit. Suppose that we have a Ni structure populating a fit tree, and that we would like to +calculate Ni PDF using neutron radiation. + +1. Highlight the Ni structure on fit tree. +2. Either right-click and select Insert Calculation or select New Calculation from “Calculation” menu. +3. select "Neutron scatterer type", choose 0.01 for the r-grid size, and use 0.08 and 25.0 for resolution and maximum momentum transfer parameters respectively. + + + + .. figure:: images/fig3-03.png + :align: center + :figwidth: 100% + + Figure 3.2: An example of the calculation configuration panel. + +Conditions to be specified include radiation type, calculation +range and corresponding r-grid size, as well as instrument resolution and maximum momentum transfer parameters. For the later two, the default values of parameters could be +used, or values could be specified that closely mimic the experimental conditions on some +particular instrument of interest. + +4. Press "gear" icon |gear| in the tool bar. Alternatively select Run Selected Calculation from the “Calculations” menu. + +5. Click the "plot" icon |plot| in the toolbar. + +6. To export the calculated PDF, use the Export Selected Calculation choice on the “Calculations” menu. + ============================= -Lesson 3: Multi-stage fitting +Lesson 4: Multi-stage fitting ============================= Learn how to string together fits. @@ -358,7 +390,7 @@ Learn how to string together fits. :align: center :figwidth: 100% - Figure 3.4: An example of linked fits. + Figure 3.3: An example of linked fits. 5. Add more fit parameters: 1. Select the "Constraints" tab of the `Ni.stru` phase below "Fit 1_copy". diff --git a/news/rm_texinfo.rst b/news/rm_texinfo.rst index 790d30b1..8e6242f0 100644 --- a/news/rm_texinfo.rst +++ b/news/rm_texinfo.rst @@ -1,6 +1,6 @@ **Added:** -* +* manual information is added into online docs. **Changed:** @@ -12,7 +12,7 @@ **Removed:** -* +* manual. **Fixed:** From 9707916cafab9f38528f78e90ad048c9c9e10aed Mon Sep 17 00:00:00 2001 From: Yuchen Ethan Xiao Date: Tue, 18 Mar 2025 14:28:27 -0400 Subject: [PATCH 060/102] docs: update image captions --- doc/source/examples.rst | 20 ++++++++++---------- doc/source/extras.rst | 6 +++--- doc/source/tutorial.rst | 28 ++++++++++++++-------------- 3 files changed, 27 insertions(+), 27 deletions(-) diff --git a/doc/source/examples.rst b/doc/source/examples.rst index 712686f4..294623c7 100644 --- a/doc/source/examples.rst +++ b/doc/source/examples.rst @@ -7,9 +7,9 @@ Examples Sequential fitting =================== -------------------------- +--------- r series -------------------------- +--------- In certain modeling situations the user could benefit from fitting a data set through a series of refinements that differ one from another by the corresponding fitting ranges. An example of this when one wants to study the details of the local- to average-structure crossover in a complex material. PDFgui has a pre-written macro that automates the setup of this type of refinement. @@ -26,7 +26,7 @@ In certain modeling situations the user could benefit from fitting a data set th :align: center :figwidth: 100% - Figure 3.5: Appearance of the setup panel for specifying an incremental r-series fit conditions. + Figure 2.1: Appearance of the setup panel for specifying an incremental r-series fit conditions. The first row deals with the increment setup of the upper r of the refinements. User should specify the first and the last fit maximum r-value, and corresponding step (increment), all in units of Angstroms. @@ -38,9 +38,9 @@ In certain modeling situations the user could benefit from fitting a data set th .. _temperature-series: ----------------------------------------- +------------------ temperature series ----------------------------------------- +------------------ Frequently, one must handle a large number of data sets originating from a single sample collected at various temperatures. One of the common modeling schemes in such cases is to perform sequential fitting of such data series, which is known to yield well behaved modeling parameters. @@ -66,7 +66,7 @@ The data collected at NPDF instrument at LANSCE at Los Alamos National Laborator :align: center :figwidth: 100% - Figure 3.6: Setting up a T-series sequential refinement for LaMnO3. Ordering by temperature will ensure that the fits are linked correctly. + Figure 2.2: Setting up a T-series sequential refinement for LaMnO3. Ordering by temperature will ensure that the fits are linked correctly. 4. Order the data by temperature. The data can be ordered by temperature by clicking the “Temperature” header. @@ -86,7 +86,7 @@ The data collected at NPDF instrument at LANSCE at Los Alamos National Laborator :figwidth: 100% - Figure 3.7: Displaying the refinement results as a function of external parameter: T-series refinement of LaMnO3, example of isotropic ADP of oxygen atom on general position in *Pbnm* setting. Notable are the offsets just above 700 K (Jahn-Teller transition), and at around 1000 K when sample converts from orthorhombic to rhombohedral symmetry. + Figure 2.3: Displaying the refinement results as a function of external parameter: T-series refinement of LaMnO3, example of isotropic ADP of oxygen atom on general position in *Pbnm* setting. Notable are the offsets just above 700 K (Jahn-Teller transition), and at around 1000 K when sample converts from orthorhombic to rhombohedral symmetry. Despite quite high temperatures, an onset of the static offset above the transition temperature is clearly marked by this parameter, as apparent in Figure 3.7. Curious user could repeat the same T-series refinement restricting the refinement range upper limit to say 5-6 Angstroms and observe the outcome. The refinement sequence execution should be very quick in this case @@ -122,7 +122,7 @@ in contrast to 32 inverse Angstroms in previous example. :align: center :figwidth: 100% - Figure 3.8: After loading of the Ca-doping data series of LaMnO3 system, proper doping assignment needs to be carried out, as the doping levels introspected from the file names in this example incorrectly reflect the scientific situation. Note that dopant atom has to be present in the template seed used to generate the linked sequence of fits. + Figure 2.4: After loading of the Ca-doping data series of LaMnO3 system, proper doping assignment needs to be carried out, as the doping levels introspected from the file names in this example incorrectly reflect the scientific situation. Note that dopant atom has to be present in the template seed used to generate the linked sequence of fits. 3. Click on “Add” button. Using “Shift” and mouse-select operation you should select all the data sets mentioned in the above list, and then press “Open” button. @@ -147,7 +147,7 @@ graphically such that various converged fit parameters are plotted versus Ca con :align: center :figwidth: 100% - Figure 3.9: Sequence of refined parameters, such as lattice constants, can be plotted vs doping using PDFgui plotting facilities. Figure features lattice parameter *b* in *Pbnm* space group setting for series of Ca-doped LaMnO3 samples for doping concentrations between 0 and 0.28 at 10 K temperature. + Figure 2.5: Sequence of refined parameters, such as lattice constants, can be plotted vs doping using PDFgui plotting facilities. Figure features lattice parameter *b* in *Pbnm* space group setting for series of Ca-doped LaMnO3 samples for doping concentrations between 0 and 0.28 at 10 K temperature. @@ -258,7 +258,7 @@ and is used here. :align: center :figwidth: 100% - Figure 3.10: Fitting the structure of a nanoparticle: 3nm CdSe nanoparticle example. + Figure 2.6: Fitting the structure of a nanoparticle: 3nm CdSe nanoparticle example. Further improvements can be obtained by introducing anisotropic ADPs, where again values related to the z-direction will remain abnormally large most probably due to the stacking related disorder.A detailed description of this system and successful PDF modeling can be found in this publication: `Quantitative size-dependent structure and strain determination of CdSe nanoparticles using atomic pair distribution function analysis `_. diff --git a/doc/source/extras.rst b/doc/source/extras.rst index af92ef3b..8711d4a9 100644 --- a/doc/source/extras.rst +++ b/doc/source/extras.rst @@ -35,7 +35,7 @@ Since several formal plotting examples were given through the tutorial exercise, and having simplicity of usage in mind, no other plotting examples are provided, hoping that the usage is sufficiently simple for users to master individually with ease. An example plot of Rw vs refinement step is -shown in Figure 4.1 for Ni example. +shown in Figure 3.1 for Ni example. @@ -43,7 +43,7 @@ shown in Figure 4.1 for Ni example. :align: center :figwidth: 100% - Figure 4.1: Plotting window featuring Rw vs refinement step for Ni example. The basic functionality for manipulating the plot is provided through icons on the tool bar of the plotting window. + Figure 3.1: Plotting window featuring Rw vs refinement step for Ni example. The basic functionality for manipulating the plot is provided through icons on the tool bar of the plotting window. @@ -102,7 +102,7 @@ An example Ni structure visualization with AtomEye is shown in Figure 4.2. :align: center :figwidth: 100% - Figure 4.2: Using AtomEye functionality (if installed on your system) for 3D visualization of the initial and refined PDF structures: example of Ni structure. + Figure 3.2: Using AtomEye functionality (if installed on your system) for 3D visualization of the initial and refined PDF structures: example of Ni structure. ================================ Advanced usage and special needs diff --git a/doc/source/tutorial.rst b/doc/source/tutorial.rst index f2f44115..3cb975ac 100644 --- a/doc/source/tutorial.rst +++ b/doc/source/tutorial.rst @@ -39,7 +39,7 @@ pane, and the ``PDFfit2 Output`` panel. :align: center :figwidth: 100% - Figure 2.1: Appearance of a PDFgui window after a structure model is loaded. + Figure 1.1: Appearance of a PDFgui window after a structure model is loaded. The ``Fit Tree`` is used in setting up a fit protocol. The ``Plot Control`` serves the user’s needs for graphically displaying the fits, as well as various fit-related parameters. The content of @@ -82,7 +82,7 @@ Procedure: valid structure model file, a ``.stru`` or a ``.cif`` file. 3. Note, an alternative workflow for adding structural models is to select ``New Phase`` from the ``Phases`` dropdown menu. - If you select the Phase in the ``Fit Tree`` by left clicking on it, you will see in the right panel 3 tabs, ``Configure``, ``Constraints``, ``Results``. As shown in the Figure 2.1. Feel free to click one these tabs and look inside. + If you select the Phase in the ``Fit Tree`` by left clicking on it, you will see in the right panel 3 tabs, ``Configure``, ``Constraints``, ``Results``. As shown in the Figure 1.1. Feel free to click one these tabs and look inside. The ``Configure`` panel displays configuration information from the structure file. The top portion contains lattice parameters, phase scale factor, and a set of parameters intended to be used to account for correlated atomic motion effects that typically sharpen the nearest neighbor PDF peak. These are ``delta1``, ``delta2``, ``sratio``, and ``rcut``. The ``spdiameter`` and ``stepcut`` parameters include scatterer size effects in the PDF. These parameters will be described later. The bottom part of the panel contains standard unit cell content related information such as atomic species, their fractional coordinates, anisotropic ADPs, and site occupancies. The ``Constraints`` panel will hold the constraints we will set up for our fits, it should be empty now, and the results tab will contain the results of any fit. @@ -102,7 +102,7 @@ Procedure: :align: center :figwidth: 100% - Figure 2.2: Appearance of a PDFgui window after a PDF dataset is loaded. + Figure 1.2: Appearance of a PDFgui window after a PDF dataset is loaded. The ``Configure`` panel displays configuration information from the data file. It should be noted that depend-ing on the software used to prepare the experimental PDF from the raw data, the file may @@ -140,7 +140,7 @@ Procedure: :align: center :figwidth: 100% - Figure 2.3: Adjusting data set related configuration. + Figure 1.3: Adjusting data set related configuration. Since there is no physical information in the region of of r below the nearest neighbor PDF peak position (as seen in the plot), and since this region is often affected by noise and experimental artifacts, it is wise to exclude it from fitting. We therefore set the value of the lower boundary of the ``Fit range`` to 1.7. (Note that the @@ -156,7 +156,7 @@ Procedure: :align: center :figwidth: 100% - Figure 2.4: Setting up the refinement parameters and constraints of the structure model. + Figure 1.4: Setting up the refinement parameters and constraints of the structure model. Here we are defining "variables" that will be refined and giving them names variable "@1", "@2", etc. and linking them to model parameters by typing them @@ -173,7 +173,7 @@ Procedure: :align: center :figwidth: 100% - Figure 2.5: Setting up the refinement parameters and constraints of the PDF data. + Figure 1.5: Setting up the refinement parameters and constraints of the PDF data. When we assign the three parameters ``a``, ``b`` and ``c`` to the same variable, ``@2``, we are implicitly ensuring that the refinement will respect @@ -215,7 +215,7 @@ Procedure: :align: center :figwidth: 100% - Figure 2.6: Reviewing the fit parameters and conditions. + Figure 1.6: Reviewing the fit parameters and conditions. 2. When you are satisfied with the configuration, click the "gear" icon |gear| on the toolbar and watch the fit progress in the terminal window. The refinement can be stopped prematurely by clicking on the “stop” icon |stop| on the tool bar. During the refinement the refinement progress will be directly reported in the PDFfit2 Output panel. @@ -228,7 +228,7 @@ Procedure: :align: center :figwidth: 100% - Figure 2.7: Refinement progress is displayed in the PDFfit2 Output panel. + Figure 1.7: Refinement progress is displayed in the PDFfit2 Output panel. @@ -239,7 +239,7 @@ Procedure: :align: center :figwidth: 100% - Figure 2.8: Updating the set of initial values of refined parameters. + Figure 1.8: Updating the set of initial values of refined parameters. 7. Plot the results: 1. Select the data in the fit (in this case the `Ni-xray.gr` dataset) by left clicking it. @@ -270,13 +270,13 @@ Procedure: :align: center :figwidth: 100% - Figure 2.9:An example of PDFgui plotting capabilities: displaying a fit. + Figure 1.9: An example of PDFgui plotting capabilities: displaying a fit. .. figure:: images/fig2-10.png :align: center :figwidth: 100% - Figure 2.10:An example of PDFgui plotting capabilities: displaying a parameter. + Figure 1.10: An example of PDFgui plotting capabilities: displaying a parameter. 8. Save your project for later use. @@ -309,7 +309,7 @@ In the previous example the initial structure was defined by an existing file. H :align: center :figwidth: 100% - Figure 3.1: Expanding the unit cell using space group information. + Figure 1.11: Expanding the unit cell using space group information. 4. Generate symmetry constraints: 1. Select the "Constraints" tab. @@ -346,7 +346,7 @@ calculate Ni PDF using neutron radiation. :align: center :figwidth: 100% - Figure 3.2: An example of the calculation configuration panel. + Figure 1.12: An example of the calculation configuration panel. Conditions to be specified include radiation type, calculation range and corresponding r-grid size, as well as instrument resolution and maximum momentum transfer parameters. For the later two, the default values of parameters could be @@ -390,7 +390,7 @@ Learn how to string together fits. :align: center :figwidth: 100% - Figure 3.3: An example of linked fits. + Figure 1.13: An example of linked fits. 5. Add more fit parameters: 1. Select the "Constraints" tab of the `Ni.stru` phase below "Fit 1_copy". From e395b57f53a55257e5fd3d956655e79b7932d7ce Mon Sep 17 00:00:00 2001 From: Yuchen Ethan Xiao Date: Tue, 18 Mar 2025 15:33:25 -0400 Subject: [PATCH 061/102] shorten the line length and replace AtomEye visualization example with VESTA --- doc/source/examples.rst | 272 ++++++++++++++------ doc/source/extras.rst | 122 ++++----- doc/source/images/fig4-02.png | Bin 80574 -> 413481 bytes doc/source/index.rst | 2 +- doc/source/tutorial.rst | 472 ++++++++++++++++++++++------------ 5 files changed, 567 insertions(+), 301 deletions(-) diff --git a/doc/source/examples.rst b/doc/source/examples.rst index 294623c7..ac0ae569 100644 --- a/doc/source/examples.rst +++ b/doc/source/examples.rst @@ -11,29 +11,46 @@ Sequential fitting r series --------- -In certain modeling situations the user could benefit from fitting a data set through a series of refinements that differ one from another by the corresponding fitting ranges. An example of this when one wants to study the details of the local- to average-structure crossover in a complex material. PDFgui has a pre-written macro that automates the setup of this type of refinement. +In certain modeling situations the user could benefit from fitting a data set +through a series of refinements that differ one from another by the +corresponding fitting ranges. An example of this when one wants to study the +details of the local- to average-structure crossover in a complex material. +PDFgui has a pre-written macro that automates the setup of this type of +refinement. 1. Create a fit as in :ref:`lesson1`. -2. Select the fit from the fit tree. From the “Fits” menu, select Macros, and choose “r-Series” option. The Current Action panel will display following setting requirements +2. Select the fit from the fit tree. From the “Fits” menu, select Macros, and + choose “r-Series” option. The Current Action panel will display following + setting requirements -3. type "5" for the first upper limit, "20" for the last upper limit, and the step of "5" Angstroms. Leave the second row blank. +3. type "5" for the first upper limit, "20" for the last upper limit, and the + step of "5" Angstroms. Leave the second row blank. -4. click “OK” in the current action panel and 4 new fits with desired incremental limits are geberated below the original fit. +4. click “OK” in the current action panel and 4 new fits with desired + incremental limits are geberated below the original fit. .. figure:: images/fig3-05.png :align: center :figwidth: 100% - Figure 2.1: Appearance of the setup panel for specifying an incremental r-series fit conditions. + Figure 2.1: Appearance of the setup panel for specifying an + incremental r-series fit conditions. - The first row deals with the increment setup of the upper r of the refinements. User should specify the first and the last fit maximum r-value, and corresponding step (increment), all in units of Angstroms. + The first row deals with the increment setup of the upper r of the + refinements. User should specify the first and the last fit maximum r-value + , and corresponding step (increment), all in units of Angstroms. - In the second row information is needed to specify the lower r refinement limit. Again, the user sets the first and the last value, and step. This allows for a box car of either fixed or variable width to be defined. If the second row is left blank, the corresponding refinement series will be with incremental maximum r only, and fixed lower limit. + In the second row information is needed to specify the lower r refinement + limit. Again, the user sets the first and the last value, and step. This + allows for a box car of either fixed or variable width to be defined. If + the second row is left blank, the corresponding refinement series will be + with incremental maximum r only, and fixed lower limit. -5. Select all four of them and execute the refinement. Once the sequence is done, you can review the results using the plot control. +5. Select all four of them and execute the refinement. Once the sequence is + done, you can review the results using the plot control. @@ -42,43 +59,68 @@ In certain modeling situations the user could benefit from fitting a data set th temperature series ------------------ -Frequently, one must handle a large number of data sets originating from a single sample collected at various temperatures. One of the common modeling schemes in such cases is to perform sequential fitting of such data series, which is known to yield well behaved modeling parameters. +Frequently, one must handle a large number of data sets originating from a +single sample collected at various temperatures. One of the common modeling +schemes in such cases is to perform sequential fitting of such data series, +which is known to yield well behaved modeling parameters. Input files: - :download:`Temperature data series ` containing: - 1. a temperature series of data collected on LaMnO3 at various temperatures from 300 K to 1150 K. + 1. a temperature series of data collected on LaMnO3 at various + temperatures from 300 K to 1150 K. 2. a template project named ``lmo-template.dpp``. -LaMnO3 exhibits Jahn-Teller (JT) order-disorder phase transition just above 700 K, where the long range orbital order is lost at high temperature, but the local JT distortion survives. The formal space group does not change at this transition. +LaMnO3 exhibits Jahn-Teller (JT) order-disorder phase transition just above +700 K, where the long range orbital order is lost at high temperature, but +the local JT distortion survives. The formal space group does not change at +this transition. -The data collected at NPDF instrument at LANSCE at Los Alamos National Laboratory. The project consists of a fit called lmo-pbnm , which will serve as a template and which contains *Pbnm* phase of LaMnO3 and a 300 K data set. The fit refinement is set up to cover 1.7-19.5 Angstroms range, and all the parameter values are set to their converged values for this temperature. The fit setup uses isotropic ADPs for all atomic sites. +The data collected at NPDF instrument at LANSCE at Los Alamos National +Laboratory. The project consists of a fit called lmo-pbnm , which will serve +as a template and which contains *Pbnm* phase of LaMnO3 and a 300 K data set. +The fit refinement is set up to cover 1.7-19.5 Angstroms range, and all the +parameter values are set to their converged values for this temperature. The +fit setup uses isotropic ADPs for all atomic sites. 1. open ``lmo-template.dpp`` use "Open Project" selection from "File" menu. -2. Select Macros from the “Fit” menu on the menu bar, and choose “Temperature Series”. The current action panel will reflect the selection. -3. Click on “Add” button. Using “Shift” and mouse-select operation you should select all the data sets mentioned in the above list, except the 300 K one, as this is already in the template fit, and then press “Open”. +2. Select Macros from the “Fit” menu on the menu bar, and choose “Temperature + Series”. The current action panel will reflect the selection. +3. Click on “Add” button. Using “Shift” and mouse-select operation you should + select all the data sets mentioned in the above list, except the 300 K one + , as this is already in the template fit, and then press “Open”. .. figure:: images/fig3-06.png :align: center :figwidth: 100% - Figure 2.2: Setting up a T-series sequential refinement for LaMnO3. Ordering by temperature will ensure that the fits are linked correctly. + Figure 2.2: Setting up a T-series sequential refinement for LaMnO3. + Ordering by temperature will ensure that the fits are linked correctly. -4. Order the data by temperature. The data can be ordered by temperature by clicking the “Temperature” header. +4. Order the data by temperature. The data can be ordered by temperature by + clicking the “Temperature” header. - Since the files contain meta-data, the GUI is going to pick up temperature information from the files. User should verify that the information is correct. + Since the files contain meta-data, the GUI is going to pick up temperature + information from the files. User should verify that the information is + correct. -5. Ensure that the template fit is selected on the fit tree. Click on the “OK” button. This will generate a sequence of linked fits in the fit tree in the order of the temperature increase. Each fit is linked to the previous, except for the template fit for the 300 K data +5. Ensure that the template fit is selected on the fit tree. Click on the “OK + ” button. This will generate a sequence of linked fits in the fit tree in + the order of the temperature increase. Each fit is linked to the previous, + except for the template fit for the 300 K data -6. Highlight all the fits in the fit tree which can be done by selecting a fit and hitting “Ctrl”+“Shift”+“A” . +6. Highlight all the fits in the fit tree which can be done by selecting a + fit and hitting “Ctrl”+“Shift”+“A” . 7. start the sequential refinement by clicking |gear|. -8. On the plot control choose the temperature for x axis, and select the Uiso of O2 (for example atom 20) for the y axis. Clicking “Plot” will display the plot of Uiso(20) vs T. +8. On the plot control choose the temperature for x axis, and select the Uiso + of O2 (for example atom 20) for the y axis. Clicking “Plot” will display + the plot of Uiso(20) vs T. .. figure:: images/fig3-07.png @@ -86,60 +128,92 @@ The data collected at NPDF instrument at LANSCE at Los Alamos National Laborator :figwidth: 100% - Figure 2.3: Displaying the refinement results as a function of external parameter: T-series refinement of LaMnO3, example of isotropic ADP of oxygen atom on general position in *Pbnm* setting. Notable are the offsets just above 700 K (Jahn-Teller transition), and at around 1000 K when sample converts from orthorhombic to rhombohedral symmetry. + Figure 2.3: Displaying the refinement results as a function of external + parameter: T-series refinement of LaMnO3, example of isotropic ADP of + oxygen atom on general position in *Pbnm* setting. Notable are the + offsets just above 700 K (Jahn-Teller transition), and at around 1000 K + when sample converts from orthorhombic to rhombohedral symmetry. -Despite quite high temperatures, an onset of the static offset above the transition temperature is clearly marked by this parameter, as apparent in Figure 3.7. Curious user could repeat the same T-series refinement restricting the refinement range upper limit to say 5-6 Angstroms and observe the outcome. The refinement sequence execution should be very quick in this case +Despite quite high temperatures, an onset of the static offset above the +transition temperature is clearly marked by this parameter, as apparent in +Figure 3.7. Curious user could repeat the same T-series refinement +restricting the refinement range upper limit to say 5-6 Angstroms and observe +the outcome. The refinement sequence execution should be very quick in this +case. ----------------------------------- doping series ----------------------------------- -Fitting a series of PDF data that correspond to a set of samples with related chemistry, such as various doping series, represents another important sequential modeling aspect that is supported in PDFgui. +Fitting a series of PDF data that correspond to a set of samples with related +chemistry, such as various doping series, represents another important +sequential modeling aspect that is supported in PDFgui. Input files: - :download:`Doping data series ` containing: - 1. series of Ca-doped LaMnO3 samples with various Ca content data from 0 to 0.28. + 1. series of Ca-doped LaMnO3 samples with various Ca content data from 0 + to 0.28. 2. a template project named ``lcmo-template.dpp``. -The data are collected on LaMnO3 at GEM instrument at ISIS, UK. The project consists of a fit called lcmo-pbnm, which will serve as a template and which contains *Pbnm* phase of LaMnO3 and a 10 K data set, x000t010q35.gr. +The data are collected on LaMnO3 at GEM instrument at ISIS, UK. The project +consists of a fit called lcmo-pbnm, which will serve as a template and which +contains *Pbnm* phase of LaMnO3 and a 10 K data set, x000t010q35.gr. -The difference here with respect to the template used in the previous example is that Ca sites are introduced in the structure, but are assigned zero occupancy. However, existence of the -Ca dopant species in the structure of the template is essential for the macro to operate. Also, -upper limit used in Fourier transform for obtaining this set of data is 35 inverse Angstroms, -in contrast to 32 inverse Angstroms in previous example. +The difference here with respect to the template used in the previous example +is that Ca sites are introduced in the structure, but are assigned zero +occupancy. However, existence of the Ca dopant species in the structure of +the template is essential for the macro to operate. Also, upper limit used in +Fourier transform for obtaining this set of data is 35 inverse Angstroms, in +contrast to 32 inverse Angstroms in previous example. 1. open ``lcmo-template.dpp`` use "Open Project" selection from "File" menu. -2. Select Macros from the “Fit” menu on the menu bar, and choose “Doing series”. The current action panel will reflect the selection. +2. Select Macros from the “Fit” menu on the menu bar, and choose "Doing series" + The current action panel will reflect the selection. .. figure:: images/fig3-08.png :align: center :figwidth: 100% - Figure 2.4: After loading of the Ca-doping data series of LaMnO3 system, proper doping assignment needs to be carried out, as the doping levels introspected from the file names in this example incorrectly reflect the scientific situation. Note that dopant atom has to be present in the template seed used to generate the linked sequence of fits. + Figure 2.4: After loading of the Ca-doping data series of LaMnO3 system, + proper doping assignment needs to be carried out, as the doping levels + introspected from the file names in this example incorrectly reflect the + scientific situation. Note that dopant atom has to be present in the + template seed used to generate the linked sequence of fits. -3. Click on “Add” button. Using “Shift” and mouse-select operation you should select all the data sets mentioned in the above list, and then press “Open” button. +3. Click on “Add” button. Using “Shift” and mouse-select operation you should + select all the data sets mentioned in the above list, and then press "Open" + button. -3. Specify the base element and dopant. Verify the doping information and fix them by clicking on the corresponding values and simply typing in the correct values. +3. Specify the base element and dopant. Verify the doping information and fix + them by clicking on the corresponding values and simply typing in the + correct values. - It should be noted at this point that the data files do not contain any relevant meta-data in the file headers. the GUI fill the fields by picking up doping information from the file names. These values should be checked manually. + It should be noted at this point that the data files do not contain any + relevant meta-data in the file headers. the GUI fill the fields by picking + up doping information from the file names. These values should be checked + manually. 4. Order the data by clicking the header. -5. Ensure that the template fit is selected on the fit tree. Click on the “OK” button. This will generate a sequence of linked fits in the fit tree in the order of the Ca content increase. +5. Ensure that the template fit is selected on the fit tree. Click on the “OK + ” button. This will generate a sequence of linked fits in the fit tree in + the order of the Ca content increase. -6. Highlight all the fits in the fit tree which can be done by selecting a fit and hitting “Ctrl”+“Shift”+“A” . +6. Highlight all the fits in the fit tree which can be done by selecting a + fit and hitting “Ctrl”+“Shift”+“A” . -After the convergence is achieved for all the fits in the fit tree, the results can be displayed -graphically such that various converged fit parameters are plotted versus Ca content. +After the convergence is achieved for all the fits in the fit tree, the +results can be displayed graphically such that various converged fit +parameters are plotted versus Ca content. @@ -147,7 +221,11 @@ graphically such that various converged fit parameters are plotted versus Ca con :align: center :figwidth: 100% - Figure 2.5: Sequence of refined parameters, such as lattice constants, can be plotted vs doping using PDFgui plotting facilities. Figure features lattice parameter *b* in *Pbnm* space group setting for series of Ca-doped LaMnO3 samples for doping concentrations between 0 and 0.28 at 10 K temperature. + Figure 2.5: Sequence of refined parameters, such as lattice constants, + can be plotted vs doping using PDFgui plotting facilities. Figure + features lattice parameter *b* in *Pbnm* space group setting for series + of Ca-doped LaMnO3 samples for doping concentrations between 0 and 0.28 + at 10 K temperature. @@ -156,11 +234,17 @@ graphically such that various converged fit parameters are plotted versus Ca con Advanced post-processing of sequential refinement ================================================= -While PDFgui allows to collate data from a series of sequential refinements, there are many data query options that are not possible or very tedious with a GUI. A particularly tedious -task would be to extract bond lengths for every temperature refined in a large series. In fact, the GUI just does not seem to be suitable interface and things are much easier -and more flexible to accomplish with Python scripts. +While PDFgui allows to collate data from a series of sequential refinements, +there are many data query options that are not possible or very tedious with +a GUI. A particularly tedious task would be to extract bond lengths for every +temperature refined in a large series. In fact, the GUI just does not seem to +be suitable interface and things are much easier and more flexible to +accomplish with Python scripts. -As a first example, let us assume that a converged sequential refinement from :ref:`temperature-series` , has been saved under the same name as *lmotemplate.ddp*. The following Python script extracts temperatures and refined values of the lattice parameter c:: +As a first example, let us assume that a converged sequential refinement from +:ref:`temperature-series` , has been saved under the same name as +*lmotemplate.ddp*. The following Python script extracts temperatures and +refined values of the lattice parameter c:: # python script from diffpy.pdfgui import tui @@ -182,16 +266,21 @@ Save the example above to a file, say “lmo refined c.py” and run it as:: python lmo_refined_c.py -Note that the script cannot load the unmodified *lmo-template.ddp* file, because it does not have any refinement results. +Note that the script cannot load the unmodified *lmo-template.ddp* file, +because it does not have any refinement results. -The tutorial directory contains an advanced script :download:`tui mno_bond_lengths.py `, which -extracts the shortest Mn-O bond lengths from the same PDFgui project. Please, see the -comments in the script for detailed explanation. +The tutorial directory contains an advanced script +:download:`tui mno_bond_ lengths.py `, +which extracts the shortest Mn-O bond lengths from the same PDFgui project. +Please, see the comments in the script for detailed explanation. -To learn more about the tui module and about the objects and functions that it returns, please see the API documentation for `diffpy.pdfgui `_ . +To learn more about the tui module and about the objects and functions that +it returns, please see the API documentation for +`diffpy.pdfgui `_ . - -Feel free to ask at the `diffpy-users `_ group if you need help with data extracting scripts. +Feel free to ask at the +`diffpy-users `_ +group if you need help with data extracting scripts. @@ -199,25 +288,27 @@ Feel free to ask at the `diffpy-users `_. +Further improvements can be obtained by introducing anisotropic ADPs, where +again values related to the z-direction will remain abnormally large most +probably due to the stacking related disorder.A detailed description of this +system and successful PDF modeling can be found in this publication: +`Quantitative size-dependent structure and strain determination of CdSe nanoparticles using atomic pair distribution function analysis `_. -In general, a successful fitting scenario depends on particular details of a structural prob- lem one is determined to solve. The problem of determining the structure of a nanoparticle remains difficult. PDFgui is not intended to necessarily provide the solution, it is rather a helpful tool in the process of determining new details and exploring the space of possible solution candidates, yielding success in some instances. +In general, a successful fitting scenario depends on particular details of a +structural prob- lem one is determined to solve. The problem of determining +the structure of a nanoparticle remains difficult. PDFgui is not intended to +necessarily provide the solution, it is rather a helpful tool in the process +of determining new details and exploring the space of possible solution +candidates, yielding success in some instances. .. |gear| image:: /images/gear-icon.png .. |stop| image:: /images/stop-icon.png diff --git a/doc/source/extras.rst b/doc/source/extras.rst index 8711d4a9..9a38bb37 100644 --- a/doc/source/extras.rst +++ b/doc/source/extras.rst @@ -8,33 +8,34 @@ PDF plotting ============ -Plotting capabilities of PDFgui are provided through the plot control panel and the quick-plot icon on the tool bar. A quick-plot is created by selecting a node in the fit tree and -then clicking the quick-plot icon in the tool bar. The same quick-plot can be created by -middle-clicking on a node in the fit tree. - +Plotting capabilities of PDFgui are provided through the plot control panel +and the quick-plot icon on the tool bar. A quick-plot is created by selecting +a node in the fit tree and then clicking the quick-plot icon in the tool bar. +The same quick-plot can be created by middle-clicking on a node in the fit tree. The plot control allows for selection of x and y coordinates for plotting. -The -**actual quantities** that could be assigned to the coordinates is determined by selection of either ``Fit``, -or ``Phase``, or ``Data`` on the fit tree. The choices for x and y coordinates varies depending -on what is selected on the fit tree. -**Special options** like *index*, *temperature* and *doping* -are available as choices for x in cases of plotting multiple fit results from sequential fitting -protocols. The **plot window** provides essential functionality such as *zoom*, *pan*, *cursor* -*coordinate tracking*, and *shifts*. Features such as *saving*, *exporting* and *printing* are also -available. - -The principal intent of the plotting functionality is to allow quick access to the -fitting results to enhance the scientific process. If ``Data`` is selected on the fit tree, the user -can plot various aspects of the PDF function, such as data, model and difference PDF -profiles as a function of inter-atomic distance r. If the ``Fit`` or the ``Phase`` are selected, then +The **actual quantities** that could be assigned to the coordinates is +determined by selection of either ``Fit``, or ``Phase``, or ``Data`` on the +fit tree. The choices for x and y coordinates varies depending on what is +selected on the fit tree. **Special options** like *index*, *temperature* and +*doping* are available as choices for x in cases of plotting multiple fit +results from sequential fitting protocols. The **plot window** provides +essential functionality such as *zoom*, *pan*, *cursor* *coordinate tracking +*, and *shifts*. Features such as *saving*, *exporting* and *printing* are +also available. + +The principal intent of the plotting functionality is to allow quick access +to the fitting results to enhance the scientific process. If ``Data`` is +selected on the fit tree, the user can plot various aspects of the PDF +function, such as data, model and difference PDF profiles as a function of +inter-atomic distance r. If the ``Fit`` or the ``Phase`` are selected, then various parameters, both structural and internal can be plotted instead. -Since several formal -plotting examples were given through the tutorial exercise, and having simplicity of usage in -mind, no other plotting examples are provided, hoping that the usage is sufficiently simple -for users to master individually with ease. An example plot of Rw vs refinement step is +Since several formal plotting examples were given through the tutorial +exercise, and having simplicity of usage in mind, no other plotting examples +are provided, hoping that the usage is sufficiently simple for users to +master individually with ease. An example plot of Rw vs refinement step is shown in Figure 3.1 for Ni example. @@ -43,7 +44,9 @@ shown in Figure 3.1 for Ni example. :align: center :figwidth: 100% - Figure 3.1: Plotting window featuring Rw vs refinement step for Ni example. The basic functionality for manipulating the plot is provided through icons on the tool bar of the plotting window. + Figure 3.1: Plotting window featuring Rw vs refinement step for Ni + example. The basic functionality for manipulating the plot is provided + through icons on the tool bar of the plotting window. @@ -51,9 +54,11 @@ shown in Figure 3.1 for Ni example. Displaying the structure ======================== -PDFgui can visualize 3D structures by displaying them with an external visualization program. The visualization program needs to be specified together with a suitable structure -format in the “Edit → Preferences” menu in PDFgui. The structure plotting feature has -been tested with the following programs: +PDFgui can visualize 3D structures by displaying them with an external +visualization program. The visualization program needs to be specified +together with a suitable structure format in the “Edit → Preferences” menu in +PDFgui. The structure plotting feature has been tested with the following +programs: =================================== =============================== VESTA structure viewer https://jp-minerals.org/vesta/ @@ -61,40 +66,17 @@ VESTA structure viewer https://jp-minerals.org/vesta/ PyMOL structure viewer, PDB format https://www.pymol.org =================================== =============================== -**A note for AtomEye users:** - -AtomEye requires its standard output is connected to a terminal. On Unix this happens -when pdfgui is started from a terminal. However if you prefer to start PDFgui using a -desktop shortcut or via “Run Application” dialog of the window manager, you need to put -the following information to the “Edit → Preferences” menu of PDFgui.:: - - Structure viewer executable: xterm - Argument string: -iconic -e ATOMEYE %s - Structure format: xcfg - -In the above, ``ATOMEYE`` is the path to the ATOMEYE executable. - -For Cygwin users, the workaround is to launch the executable from a batch file. Batch -files can only run in a command window on Windows and so AtomEye’s requirements would -be for sure satisfied. In addition the batch file can be used to adjust environment variables:: - atomeye.bat - ------------------------------------------------------------------------ - set DISPLAY=localhost:0 - set PATH=C:\cygwin\bin;C:\cygwin\usr\X11R6\bin;C:\ATOMEYE_DIR;%PATH% - start A.exe %* - ------------------------------------------------------------------------ +With a structural visualizer available, PDFgui allows for initial or refined +structures to be visualized by passing required structural information that +program. This is achieved by highlighting a desired phase on the +``Fit Tree``, and then selecting ``Plot Initial Structure`` or +``Plot Refined Structure`` from the “Phases” drop-down menu. The quick-plot +button (or middle-click) will also invoke the structure viewer with the +refined structure, or initial structure if the refined structure does not yet +exist. The control of the visualization is dependent on the viewer used. - Here ``ATOMEYE_DIR`` needs to be replaced with a proper path. Make sure that the X-server -application included with Cygwin is started. - - -With a structural visualizer available, PDFgui -allows for initial or refined structures to be visualized by passing required structural information that program. This is achieved by highlighting a desired phase on the ``Fit Tree``, and -then selecting ``Plot Initial Structure`` or ``Plot Refined Structure`` from the “Phases” drop-down menu. The quick-plot button (or middle-click) will also invoke the structure viewer -with the refined structure, or initial structure if the refined structure does not yet exist. The control of the visualization is dependent on the viewer used. - -An example Ni structure visualization with AtomEye is shown in Figure 4.2. +An example Ni structure visualization with VESTA is shown in Figure 3.2. @@ -102,17 +84,25 @@ An example Ni structure visualization with AtomEye is shown in Figure 4.2. :align: center :figwidth: 100% - Figure 3.2: Using AtomEye functionality (if installed on your system) for 3D visualization of the initial and refined PDF structures: example of Ni structure. + Figure 3.2: Using VESTA functionality (if installed on your system) + for 3D visualization of the initial and refined PDF structures: example + of Ni structure. ================================ Advanced usage and special needs ================================ The PDFgui is designed to accommodate most common modeling situations. However, -it does not encapsulate all the capabilities available within the modeling engine, such as -calculation of differential PDFs, handling atoms with special scattering properties, etc. - -Advanced usage of PDFfit2 engine to resolve any such special modeling need that user -may have is available through usage of Python scripts in the expert command line mode, -similar to that featured in the PDFFIT program. Handling these situations requires de-tailed knowledge of the PDFfit2 syntax based on Python, which is beyond the scope of -this user guide and will be described elsewhere. Refer to the `PDFfit2 API `_ and the `diffpy-users group `_ for help with PDFfit2 scripting. +it does not encapsulate all the capabilities available within the modeling +engine, such as calculation of differential PDFs, handling atoms with special +scattering properties, etc. + +Advanced usage of PDFfit2 engine to resolve any such special modeling need +that user may have is available through usage of Python scripts in the expert +command line mode, similar to that featured in the PDFFIT program. Handling +these situations requires de-tailed knowledge of the PDFfit2 syntax based on +Python, which is beyond the scope of this user guide and will be described +elsewhere. +Refer to the `PDFfit2 API `_ +and the `diffpy-users group `_ +for help with PDFfit2 scripting. diff --git a/doc/source/images/fig4-02.png b/doc/source/images/fig4-02.png index 710606f56e82f47e1cb669e43191543c3c95b64f..4b673ce696715c8d4f2d126a44aba5790df304e8 100644 GIT binary patch literal 413481 zcmcfoby$>L*ggt_2uKS^Hz%4NUbrP@8f}jh)O9EbZ)V%~_mHoy^VcoWIz+93g>4 z;geXNCP_G%8@pK9+fjeEvNcEe>}pQU!B4GZ>_pAU&dEc~&MC;jF3818t*S&VCHZ;l zPXavx0yTo1r1)o#%>6}oAM(wBo|EOl!{UM3jV13R0?jCnH}7AFyf=B)C;s9M>c$5r z#Ak?j@pRSS{QHpO$>01)d70imGgH4#4`WrRtza3bY^)txp!(W0R#weaTAWiZb~ZbC zI6NqHG+5@oH4F2_N{<zgSH^_ z=0jy;Hjv&ZQk$4)fEvWXGV?)%a>o>lB{J-PM!kv4B z$7~VT>WeDD(3Nf6bKBL9x-TCZZu)8dGg-m3qweNVhIDXJGp10Y{)Z)QoCb>*+TFrS}9%GX!$Iga@|zFgljpzw`>LRvwKyB4o9R zysRy|jZ3abmPG=|Hf2WfdSJMV#m_rzetN<1*E+^(B}rSQoX8FV`gN|0z`PQ1S~L(T 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zNMYk|{F&C|YY4KSQLs05p+16J?Im(^GpvaT-`qFP+wLTlS zcF)c|?;KVHj}rQ~;@~aC)U!>j zW)F1;GFowC^{=&U&;Mu#@@-I+EDTY71ZI|SvDrfzysvIZq)*?Iu||ks@Q_aafC7FO zSq++_f~3X0fDH0MZtf6!92kIcsNIl58#b%(`Lg%e4+fyLPSjb~FdG66cNrfBK_q_Y p{^KY29y{s0t9fsoQ!qTG0zn6}6#L>Sl4(#HI%eyLW*@zD?O)JiR&f9T diff --git a/doc/source/index.rst b/doc/source/index.rst index c3ec651d..081bd2be 100644 --- a/doc/source/index.rst +++ b/doc/source/index.rst @@ -18,7 +18,7 @@ visualization capabilities. PDFgui is a friendly interface to the PDFfit2 refinement engine, with many powerful extensions. To get started, please open the :ref:`manual` -(:download:`pdf <../manual/pdfgui.pdf>`) from the help menu or follow the :ref:`tutorial`. +(:download:`pdf `) from the help menu or follow the :ref:`tutorial`. ======= Authors diff --git a/doc/source/tutorial.rst b/doc/source/tutorial.rst index 3cb975ac..124b0458 100644 --- a/doc/source/tutorial.rst +++ b/doc/source/tutorial.rst @@ -13,18 +13,30 @@ Input files: 1. Ni-xray.gr - experimental X-ray PDF data 2. Ni.stru - Ni f.c.c. structure in PDFfit format -In this exercise Ni PDF data obtained using synchrotron x-ray radiation collected at 6-ID-D at the Advanced Photon Source is used. Note that among the exercise files there is also a file Ni-neutron.gr, obtained using neutron radiation at the GPPD diffractometer at the IPNS facility at the Argonne National Laboratory. Both x-ray and neutron datasets were collected at 300 K. - -This manual will help you to get started with ``PDFgui``. We strongly recommend that that you refer to -the book `Atomic pair distribution function analysis: a primer` by Simon J. L. Billinge, Kirsten Jensen -Soham Banerjee, Emil S. Bozin, Benjamin A. Frandsen, Maxwell W. Terban and Robert J. Koch, Oxford: -Oxford University Press, 2024. URL: https://global.oup.com/academic/product/atomic-pair-distribution-function-analysis-9780198885801 for much more extensive and detailed descriptions of carrying out fits with PDFgui (and the related program diffpy-cmi). +In this exercise Ni PDF data obtained using synchrotron x-ray radiation +collected at 6-ID-D at the Advanced Photon Source is used. Note that among +the exercise files there is also a file Ni-neutron.gr, obtained using neutron +radiation at the GPPD diffractometer at the IPNS facility at the Argonne +National Laboratory. Both x-ray and neutron datasets were collected at 300 K. + + +This manual will help you to get started with ``PDFgui``. We strongly +recommend that that you refer to the book `Atomic pair distribution function +analysis: a primer` by Simon J. L. Billinge, Kirsten Jensen Soham Banerjee, +Emil S. Bozin, Benjamin A. Frandsen, Maxwell W. Terban and Robert J. Koch, +Oxford: Oxford University Press, 2024. URL: +https://global.oup.com/academic/product/atomic-pair-distribution-function-analysis-9780198885801 +for much more extensive and detailed descriptions of carrying out fits with +PDFgui (and the related program diffpy-cmi). ============= PDFgui layout ============= -First, open ``pdfgui``. Instructions for doing this depend on your system, but an example would be to open a terminal, activate your pdfgui conda environment, and type ``pdfgui`` at the prompt, or to double-click a project file on windows. +First, open ``pdfgui``. Instructions for doing this depend on your system, +but an example would be to open a terminal, activate your pdfgui conda +environment, and type ``pdfgui`` at the prompt, or to double-click a project +file on windows. Once PDFgui is invoked, a PDFgui window comes up. Its layout consists of a ``Menu Bar``, a ``Tool Bar``, and a set of four panes. The menu bar contains @@ -39,26 +51,30 @@ pane, and the ``PDFfit2 Output`` panel. :align: center :figwidth: 100% - Figure 1.1: Appearance of a PDFgui window after a structure model is loaded. + Figure 1.1: Appearance of a PDFgui window after a structure model is + loaded. -The ``Fit Tree`` is used in setting up a fit protocol. The ``Plot Control`` serves the user’s needs -for graphically displaying the fits, as well as various fit-related parameters. The content of -the ``Current Action`` panel changes as the refinement is being set up. It is a functional panel -through which the user configures the fit attributes, sets the fit constraints, reviews the fit -settings, displays fitting results, and also carries out other setup steps. The progress of the -PDFfit2 refinement engine is displayed in the ``PDFfit2 output`` panel. +The ``Fit Tree`` is used in setting up a fit protocol. The ``Plot Control`` +serves the user’s needs for graphically displaying the fits, as well as +various fit-related parameters. The content of the ``Current Action`` panel +changes as the refinement is being set up. It is a functional panel through +which the user configures the fit attributes, sets the fit constraints, +reviews the fit settings, displays fitting results, and also carries out +other setup steps. The progress of the PDFfit2 refinement engine is displayed +in the ``PDFfit2 output`` panel. -All panels except the -current action panel are dockable windows that can be dragged across the screen, resized -and arranged to accommodate the individual visual needs of the user. The window layout -can also be controlled via the “View” drop-down menu on the menu bar. An important part -of the PDFgui operativity is also conveniently available through mouse operations such as +All panels except the current action panel are dockable windows that can be +dragged across the screen, resized and arranged to accommodate the individual +visual needs of the user. The window layout can also be controlled via the “ +View” drop-down menu on the menu bar. An important part of the PDFgui +operativity is also conveniently available through mouse operations such as select and right-click. .. _lesson1: + ======================================= Lesson 1: Creating simple fit of Ni PDF ======================================= @@ -69,30 +85,63 @@ Procedure: 1. Open ``pdfgui``. 2. Create a new Fit: - 1. In the GUI locate the ``Fit Tree`` panel. In the default layout it is at the top left of the page. - 2. With your mouse on that panel, right-click the mouse and select "New Fit" from the pop-up menu. - 3. By default, your fit will be called ``Fit 1``. To give it a more meaningful name, left - click the ``Fit 1`` name. It should open an editable box and you can type in a name for your - fit such as "Fit of Ni structure to Ni data" - 4. Note, an alternative workflow to create a new fit is to find ``New fit`` under the ``Fits`` dropdown menu. + + 1. In the GUI locate the ``Fit Tree`` panel. In the default layout it is + at the top left of the page. + + 2. With your mouse on that panel, right-click the mouse and select "New + Fit" from the pop-up menu. + + 3. By default, your fit will be called ``Fit 1``. To give it a more + meaningful name, left click the ``Fit 1`` name. It should open an + editable box and you can type in a name for your fit such as "Fit of + Ni structure to Ni data" + + 4. Note, an alternative workflow to create a new fit is to find ``New fit + `` under the ``Fits`` dropdown menu. 3. Load structure model: - 1. Carefully place your cursor on to the title of the Fit and right-click. Select "Insert Phase" from the pop-up menu. - 2. Click the "Open" button and navigate to and load the ``Ni.stru`` file that you downloaded. You could select - valid structure model file, a ``.stru`` or a ``.cif`` file. - 3. Note, an alternative workflow for adding structural models is to select ``New Phase`` from the ``Phases`` dropdown menu. - If you select the Phase in the ``Fit Tree`` by left clicking on it, you will see in the right panel 3 tabs, ``Configure``, ``Constraints``, ``Results``. As shown in the Figure 1.1. Feel free to click one these tabs and look inside. + 1. Carefully place your cursor on to the title of the Fit and right-click + . Select "Insert Phase" from the pop-up menu. - The ``Configure`` panel displays configuration information from the structure file. The top portion contains lattice parameters, phase scale factor, and a set of parameters intended to be used to account for correlated atomic motion effects that typically sharpen the nearest neighbor PDF peak. These are ``delta1``, ``delta2``, ``sratio``, and ``rcut``. The ``spdiameter`` and ``stepcut`` parameters include scatterer size effects in the PDF. These parameters will be described later. The bottom part of the panel contains standard unit cell content related information such as atomic species, their fractional coordinates, anisotropic ADPs, and site occupancies. The ``Constraints`` panel will hold the constraints we will set up for our fits, it should be empty now, and the results tab will contain the results of any fit. + 2. Click the "Open" button and navigate to and load the ``Ni.stru`` file + that you downloaded. You could select valid structure model file, a + ``.stru`` or a ``.cif`` file. - Note that what you see on the right is "Context Dependent", it depends on what you have selected on the left. - By selecting a phase on the left, the tabs on the right contain information about that phase, and so on. + 3. Note, an alternative workflow for adding structural models is to + select ``New Phase`` from the ``Phases`` dropdown menu. + + If you select the Phase in the ``Fit Tree`` by left clicking on it, you + will see in the right panel 3 tabs, ``Configure``, ``Constraints``, + `` Results``. As shown in the Figure 1.1. Feel free to click one these + tabs and look inside. + + + The ``Configure`` panel displays configuration information from the + structure file. The top portion contains lattice parameters, phase scale + factor, and a set of parameters intended to be used to account for + correlated atomic motion effects that typically sharpen the nearest + neighbor PDF peak. These are ``delta1``, ``delta2``, ``sratio``, and + ``rcut ``. The ``spdiameter`` and ``stepcut`` parameters include scatterer + size effects in the PDF. These parameters will be described later. The + bottom part of the panel contains standard unit cell content related + information such as atomic species, their fractional coordinates, + anisotropic ADPs, and site occupancies. The ``Constraints`` panel will + hold the constraints we will set up for our fits, it should be empty now, + and the results tab will contain the results of any fit. + + + Note that what you see on the right is "Context Dependent", it depends on + what you have selected on the left. By selecting a phase on the left, the + tabs on the right contain information about that phase, and so on. 4. Load experimental PDF data: - 1. As before, hover over your cursor over the title of your fit and right-click. This time select - ``Insert Data Set`` from the pop-up menu. + + 1. As before, hover over your cursor over the title of your fit and right- + click. This time select ``Insert Data Set`` from the pop-up menu. + 2. Navigate to and load the `Ni-xray.gr` file that you downloaded. Again, the right panel shows 3 tabs, now for properties of this dataset. @@ -104,37 +153,47 @@ Procedure: Figure 1.2: Appearance of a PDFgui window after a PDF dataset is loaded. - The ``Configure`` - panel displays configuration information from the data file. It should be noted that depend-ing on the software used to prepare the experimental PDF from the raw data, the file may - (or may not) contain meta-data reflecting the experimental conditions and configuration. - For example, software ``PDFgetX2`` and ``PDFgetN``, which can be used to prepare PDFs from - x-ray and neutron total scattering experiments respectively, supply meta-data in the header - oset configuration panel. - - Caution should be exercised by the user to verify that these data - indeed correspond to the experimental conditions. In the present example, x-ray radiation - is used, and so the x-ray selection is turned on for the ``Scatterer Type``. The ``data range``, ``fit - range``, ``data scale factor``, ``maximum Q value`` used in Fourier transform to obtain the experi- - mental PDF and the experiment specific parameters are displayed. - Parameters describing - experimental resolution effects, ``Qdamp`` and ``Qbroad``, and experimental conditions, such as - ``temperature`` and ``doping`` (used for bookkeeping and for parametric plots) are also shown. - If no meta-data are present in a data file, this information should be supplied by the user. - - Note also that the changes occurred at this stage in the plot control panel, allowing user to - plot the data. This is achieved by selecting r in the X-choice box and Gobs (the observed :math:`G(r))` in the Y-list box and then pressing the “Plot” button. Since no fitting has occurred - so far, an attempt to plot calculated PDF profile or a difference yields a blank plot. The - data can also be displayed by clicking the rightmost "plot" button |plot| in the tool bar. + The ``Configure`` panel displays configuration information from the data + file. It should be noted that depend-ing on the software used to prepare + the experimental PDF from the raw data, the file may (or may not) contain + meta-data reflecting the experimental conditions and configuration. For + example, software ``PDFgetX2`` and ``PDFgetN``, which can be used to + prepare PDFs from x-ray and neutron total scattering experiments + respectively, supply meta-data in the header oset configuration panel. + + Caution should be exercised by the user to verify that these data indeed + correspond to the experimental conditions. In the present example, x-ray + radiation is used, and so the x-ray selection is turned on for the `` + Scatterer Type``. The ``data range``, ``fit range``, + ``data scale factor``, ``maximum Q value`` used in Fourier transform to + obtain the experi- mental PDF and the experiment specific parameters are + displayed. Parameters describing experimental resolution effects, + ``Qdamp `` and ``Qbroad``, and experimental conditions, such as + `` temperature`` and ``doping`` (used for bookkeeping and for parametric + plots) are also shown. If no meta-data are present in a data file, this + information should be supplied by the user. + + Note also that the changes occurred at this stage in the plot control panel + , allowing user to plot the data. This is achieved by selecting r in the X- + choice box and Gobs (the observed :math:`G(r))` in the Y-list box and then + pressing the “Plot” button. Since no fitting has occurred so far, an + attempt to plot calculated PDF profile or a difference yields a blank plot + . The data can also be displayed by clicking the rightmost "plot" button + |plot| in the tool bar. 5. Define what is refined: - Having specified the initial structure to be refined, and the data set to be fit, we proceed - to the refinement setup. - The adjustments and constraint setup are done on both the experimental data and the refined structure levels, toggling between the corresponding ``Configure`` and ``Constraints`` tabs. + Having specified the initial structure to be refined, and the data set to + be fit, we proceed to the refinement setup. The adjustments and constraint + setup are done on both the experimental data and the refined structure + levels, toggling between the corresponding ``Configure`` and + ``Constraints`` tabs. 1. Click on the `Ni-xray.gr` data and select the ``Configure`` tab. - 2. Type "1.7" into the ``Fit Range`` edit box and "0.08" into the ``Qdamp`` edit box. + + 2. Type "1.7" into the ``Fit Range`` edit box and "0.08" into the + ``Qdamp`` edit box. .. figure:: images/fig2-03.png :align: center @@ -142,51 +201,63 @@ Procedure: Figure 1.3: Adjusting data set related configuration. - Since there is no physical information in the region of of r below the nearest neighbor PDF peak position (as seen in the plot), and since this region is often affected by noise and experimental artifacts, it is wise to exclude it from fitting. - We therefore set the value of the lower boundary of the ``Fit range`` to 1.7. (Note that the - units are Angstroms). In addition, we set ``Qdamp parameter`` to a more realistic starting - value of 0.08. This is an instrument-dependent parameter is typically obtained through a - conventional calibration process at each PDF experiment using a standard sample such as Ni or Si. + Since there is no physical information in the region of of r below the + nearest neighbor PDF peak position (as seen in the plot), and since this + region is often affected by noise and experimental artifacts, it is wise to + exclude it from fitting. We therefore set the value of the lower boundary + of the ``Fit range`` to 1.7. (Note that the units are Angstroms). In + addition, we set ``Qdamp parameter`` to a more realistic starting value of 0 + .08. This is an instrument-dependent parameter is typically obtained + through a conventional calibration process at each PDF experiment using a + standard sample such as Ni or Si. 3. select the ``Constraints`` tab. - 4. Type ``@1`` into the "Scale Factor" edit box and ``@2`` into the "Qdamp" edit box. + + 4. Type ``@1`` into the "Scale Factor" edit box and ``@2`` into the + "Qdamp" edit box. .. figure:: images/fig2-04.png :align: center :figwidth: 100% - Figure 1.4: Setting up the refinement parameters and constraints of the structure model. + Figure 1.4: Setting up the refinement parameters and constraints of the + structure model. Here we are defining "variables" that will be refined and giving them names variable "@1", "@2", etc. and linking them to model parameters by typing them in the text-box associated with the parameter. So by typing ``@1`` in the - data "Scale-Factor" text box we are saying that we are logically assigning the constraint - equation ``data.scale_factor = variable("@1")``. + data "Scale-Factor" text box we are saying that we are logically assigning + the constraint equation ``data.scale_factor = variable("@1")``. - 5. Select the `Ni.stru` phase, adjusting the initial parameter values if necessary (not done here) and proceeding to ``Constraints`` tab. - 6. Fill "a", "b", "c" boxes with ``@3``. Fill "u11", "u22", "u33" cells with ``@4``. + 5. Select the `Ni.stru` phase, adjusting the initial parameter values if + necessary (not done here) and proceeding to ``Constraints`` tab. + + 6. Fill "a", "b", "c" boxes with ``@3``. Fill "u11", "u22", "u33" cells + with ``@4``. .. figure:: images/fig2-05.png :align: center :figwidth: 100% - Figure 1.5: Setting up the refinement parameters and constraints of the PDF data. + Figure 1.5: Setting up the refinement parameters and constraints of the + PDF data. - When we assign the three parameters ``a``, ``b`` and ``c`` to the same variable, - ``@2``, we are implicitly ensuring that the refinement will respect - the cubic symmetry of the nickel structure and that ``a = b = c``, because the - three parameters are assigned to the same variable, so however much ``a`` - is changed in the refinement, ``b`` and ``c`` will be changed by the same amount. - Note that the variable ensures that changes to ``a``, ``b`` and ``c`` are always - the same, so we have to also ensure that the initial values of ``a``, ``b`` and ``c`` - are the same as each other to ensure that the structure is cubic and remains so. + When we assign the three parameters ``a``, ``b`` and ``c`` to the same + variable, ``@2``, we are implicitly ensuring that the refinement will + respect the cubic symmetry of the nickel structure and that ``a = b = c``, + because the three parameters are assigned to the same variable, so however + much ``a`` is changed in the refinement, ``b`` and ``c`` will be changed + by the same amount. Note that the variable ensures that changes to ``a``, + ``b`` and ``c`` are always the same, so we have to also ensure that the + initial values of ``a``, ``b`` and ``c`` are the same as each other to + ensure that the structure is cubic and remains so. - Also, isotropic ADPs are assigned to all Ni atoms in the refined cell as refinement parameter ``@4``. - This can conveniently be done by highlighting the “u11”, “u22” and “u33” cells for all four - atoms, and typing ``@4`` . + Also, isotropic ADPs are assigned to all Ni atoms in the refined cell as + refinement parameter ``@4``. This can conveniently be done by highlighting + the “u11”, “u22” and “u33” cells for all four atoms, and typing ``@4`` . PDFgui allows us to express more complex constraint equations than simply assigning a parameter to a variable. @@ -194,22 +265,26 @@ Procedure: ``f(@n1, @n2, @n3, ...)`` where ``@n1`` stands for the fitted parameter, where it is understood that ``n1, n2, ...`` are arbitrary positive integers. - This allows simple linking of related variables. For example, if we want to allow a - crystallographic site to contain either Ni or Pt, we don't know how much Ni or Pt is - on the site, but we want it to be always fully occupied, we could create two lattice - site entries with the same fractional coordinates, with one assigned Ni as the element and the other - assigned Pt as the element. Then we could assign the Ni occupancy as ``@100``. Then - typing ``1-@100`` into the constraint text box of the Pt occupancy ensures that however - much the occupancy of the Ni site goes down in a refinement, the occupancy of the Pt on that - same site goes up by the same amount. This ensures full occupancy of that site, as long + This allows simple linking of related variables. For example, if we want + to allow a crystallographic site to contain either Ni or Pt, we don't know + how much Ni or Pt is on the site, but we want it to be always fully + occupied, we could create two lattice site entries with the same + fractional coordinates, with one assigned Ni as the element and the other + assigned Pt as the element. Then we could assign the Ni occupancy as + ``@100``. Then typing ``1-@100`` into the constraint text box of the Pt + occupancy ensures that however much the occupancy of the Ni site goes down + in a refinement, the occupancy of the Pt on that same site goes up by the + same amount. This ensures full occupancy of that site, as long as the initial occupancies of the Ni and Pt added up to 1. 6. Start the refinement: - 1. Select the fit to run by left clicking the title of the fit in the ``Fit Tree`` panel. - The ``Parameters`` panel on the right shows a list of variables that you have defined - and their initial values. Each one also has a check-box that allows you to fix them - (prevent them from varying in the subsequent refinement). Unchecked boxes mean the variable - will be refined. + + 1. Select the fit to run by left clicking the title of the fit in the + ``Fit Tree`` panel. The ``Parameters`` panel on the right shows a list + of variables that you have defined and their initial values. Each one + also has a check-box that allows you to fix them (prevent them from + varying in the subsequent refinement). Unchecked boxes mean the + variable will be refined. .. figure:: images/fig2-06.png :align: center @@ -218,21 +293,30 @@ Procedure: Figure 1.6: Reviewing the fit parameters and conditions. - 2. When you are satisfied with the configuration, click the "gear" icon |gear| on the toolbar and watch the fit progress in the terminal window. The refinement can be stopped prematurely by clicking on the “stop” icon |stop| on the tool bar. During the refinement the refinement progress will be directly reported in the PDFfit2 Output panel. + 2. When you are satisfied with the configuration, click the "gear" icon + |gear| on the toolbar and watch the fit progress in the terminal window. + The refinement can be stopped prematurely by clicking on the “stop” + icon |stop| on the tool bar. During the refinement the refinement + progress will be directly reported in the PDFfit2 Output panel. - After the fitting is completed, the fit summary is provided in the “Results” tab of the current action panel associated with the fit node. + After the fitting is completed, the fit summary is provided in the “ + Results” tab of the current action panel associated with the fit node. .. figure:: images/fig2-07.png :align: center :figwidth: 100% - Figure 1.7: Refinement progress is displayed in the PDFfit2 Output panel. - + Figure 1.7: Refinement progress is displayed in the PDFfit2 Output + panel. - 3. If the fit results are acceptable, one or more refined values could be copied to become new initial parameters for possible further refinement, where appropriate. This is be done in the ``Parameters`` tab of the fit by highlighting refined parameters to be copied, right-clicking, and and selecting "Copy Refined To Initial". + 3. If the fit results are acceptable, one or more refined values could be + copied to become new initial parameters for possible further refinement, + where appropriate. This is be done in the ``Parameters`` tab of the + fit by highlighting refined parameters to be copied, right-clicking, + and and selecting "Copy Refined To Initial". .. figure:: images/fig2-08.png @@ -241,57 +325,84 @@ Procedure: Figure 1.8: Updating the set of initial values of refined parameters. + 7. Plot the results: - 1. Select the data in the fit (in this case the `Ni-xray.gr` dataset) by left clicking it. + + 1. Select the data in the fit (in this case the `Ni-xray.gr` dataset) by + left clicking it. + 2. Click the "plot" icon |plot| in the toolbar. - .. |plot| image:: /images/plot-icon.png - :height: 5ex + A new window pops up with the plots. It will show the data in blue, the + best-fit model curve in red, and offset below, the difference curve in + green. The offset of the difference curve appears at a default value of + ``-5.0``. You can make your plot more pretty and meaningful by typing a + different offset into the ``offset`` text box and hitting "plot" |plot| + again. - A new window pops up with the plots. It will show the data in blue, the best-fit model - curve in red, and offset below, the difference curve in green. - The offset of the difference - curve appears at a default value of ``-5.0``. You can make your plot more pretty and meaningful - by typing a different offset into the ``offset`` text box and hitting "plot" |plot| again. + Depending on whether the structure or the data are selected on the fit + tree, either refined structural parameters or the experiment related + parameters and fit could be plotted. - Depending on whether the structure or the data are selected on the fit tree, either refined structural parameters or the experiment related parameters and fit could be plotted. + It is also possible to configure the plot in the ``Plot Control`` panel + in the GUI. In the default layout it will be at the lower-left of the GUI + panel. - It is also possible to configure the plot in the ``Plot Control`` panel in the GUI. - In the default layout it will be at the lower-left of the GUI panel. + 1. To plot the fit (as was done above) select "r" as the X plotting + variable. + + 2. Hold down shift and select "Gcalc" and "Gtrunc" as the Y plotting + variables. - 1. To plot the fit (as was done above) select "r" as the X plotting variable. - 2. Hold down shift and select "Gcalc" and "Gtrunc" as the Y plotting variables. 3. Click the "Plot" button. - This panel allows more plotting options for advanced cases such as plotting the values - of parameters refined across multiple fits to extract temperature dependent information. + This panel allows more plotting options for advanced cases such as + plotting the values of parameters refined across multiple fits to extract + temperature dependent information. .. figure:: images/fig2-09.png :align: center :figwidth: 100% - Figure 1.9: An example of PDFgui plotting capabilities: displaying a fit. + Figure 1.9: An example of PDFgui plotting capabilities: displaying a + fit. .. figure:: images/fig2-10.png :align: center :figwidth: 100% - Figure 1.10: An example of PDFgui plotting capabilities: displaying a parameter. + Figure 1.10: An example of PDFgui plotting capabilities: displaying + a parameter. 8. Save your project for later use. - The project can be saved at any stage in its present configuration through choice of Save Project as or Save Project as appropriate from the ``File`` drop-down menu. The PDFgui project file has “ddp” extension. In addition to saving a project, various parts of the project, both structure related and data related, can be exported to external files by making an appropriate selection from the ``Phases`` and ``Data`` drop-down menus. The phases (starting or converged) can be saved in one of many formats. The model PDF profile can be exported through ``Data`` menu and will be saved as a five-column “.fgr” file. The first four columns are :math:`r, G(r), dr, \text{and }dG(r)`, and the fifth column is the difference curve between the data and the model. Note that the model PDF and the difference are only calculated within the user-specified fitting range. - -====================================================== + The project can be saved at any stage in its present configuration + through choice of Save Project as or Save Project as appropriate from the + ``File`` drop-down menu. The PDFgui project file has “ddp” extension. In + addition to saving a project, various parts of the project, both + structure related and data related, can be exported to external files by + making an appropriate selection from the ``Phases`` and ``Data`` drop- + down menus. The phases (starting or converged) can be saved in one of + many formats. The model PDF profile can be exported through ``Data`` menu + and will be saved as a five-column “.fgr” file. The first four columns + are :math:`r, G(r), dr, \text{and }dG(r)`, and the fifth column is the + difference curve between the data and the model. Note that the model PDF + and the difference are only calculated within the user-specified fitting + range. + +========================================================= Lesson 2: Building structure model using crystal symmetry -====================================================== +========================================================= -In the previous example the initial structure was defined by an existing file. However, PDFgui makes it very easy to build a structure model from scratch and constrain it with arbitrary crystal symmetry. +In the previous example the initial structure was defined by an existing file +. However, PDFgui makes it very easy to build a structure model from scratch +and constrain it with arbitrary crystal symmetry. 1. Create a blank structure: 1. Click the "Fitting" tab. - 2. Repeat steps 1-3a from Lesson 1, but choose the "New" button. Rename "New Phase" to "Ni fcc". + 2. Repeat steps 1-3a from Lesson 1, but choose the "New" button. Rename + "New Phase" to "Ni fcc". 2. Define asymmetric unit: 1. Right click the header of the empty atoms grid in the "Configure" page. @@ -300,8 +411,10 @@ In the previous example the initial structure was defined by an existing file. H 4. Select the u11-u33 cells and type "0.004" and press Enter. 3. Expand to all equivalent positions: - 1. Right click the first Ni atom and select "Expand space group". A "Space Group Expansion" dialog should open. - 2. In the dialog, select Fm-3m or just type 225 in the "Space Group" box and hit "OK". + 1. Right click the first Ni atom and select "Expand space group". A " + Space Group Expansion" dialog should open. + 2. In the dialog, select Fm-3m or just type 225 in the "Space Group" box + and hit "OK". You should now have four atoms in the atoms grid. @@ -313,17 +426,26 @@ In the previous example the initial structure was defined by an existing file. H 4. Generate symmetry constraints: 1. Select the "Constraints" tab. - 2. Select all atoms. This can be done by dragging the mouse over the atom names or by clicking on the "elem" header. - 3. Right click in a selected cell and select "Symmetry constraints." A "Space Group Constraints" dialog should open. - 4. "Fm-3m" should already appear in the "Space Group" box. If it does not, select it as you did in step 3 and hit "OK". - - The u11-u33 cells should all read the same value. The "x", "y" and "z" cells should be all empty because Ni atoms are at special positions in Fm-3m. You may try to select lower-symmetry space and check what happens with the constraints. The space group constraints may be mixed by selecting different groups of atoms, for example, when only certain species show lowered symmetry. + 2. Select all atoms. This can be done by dragging the mouse over the atom + names or by clicking on the "elem" header. + 3. Right click in a selected cell and select "Symmetry constraints." A " + Space Group Constraints" dialog should open. + 4. "Fm-3m" should already appear in the "Space Group" box. If it does not + , select it as you did in step 3 and hit "OK". + + The u11-u33 cells should all read the same value. The "x", "y" and "z" + cells should be all empty because Ni atoms are at special positions in Fm- + 3m. You may try to select lower-symmetry space and check what happens with + the constraints. The space group constraints may be mixed by selecting + different groups of atoms, for example, when only certain species show + lowered symmetry. It is important to - note that the table reflecting constraints is the only place that program refers to for the - symmetry. What is written there will be used, and if the table is tampered with, then - the original symmetry obtained using symmetry expansion feature will not be preserved. - Therefore, the expansion tool represents a convenience tool and nothing more than that. + note that the table reflecting constraints is the only place that program + refers to for the symmetry. What is written there will be used, and if the + table is tampered with, then the original symmetry obtained using symmetry + expansion feature will not be preserved. Therefore, the expansion tool + represents a convenience tool and nothing more than that. 5. Continue the fit as in Lesson 1. @@ -332,13 +454,17 @@ In the previous example the initial structure was defined by an existing file. H Lesson 3: Calculating PDF from a structure ========================================== -There is often a need for obtaining a calculated PDF profile for a given structure instead -of performing a fit. Suppose that we have a Ni structure populating a fit tree, and that we would like to -calculate Ni PDF using neutron radiation. +There is often a need for obtaining a calculated PDF profile for a given +structure instead of performing a fit. Suppose that we have a Ni structure +populating a fit tree, and that we would like to calculate Ni PDF using +neutron radiation. 1. Highlight the Ni structure on fit tree. -2. Either right-click and select Insert Calculation or select New Calculation from “Calculation” menu. -3. select "Neutron scatterer type", choose 0.01 for the r-grid size, and use 0.08 and 25.0 for resolution and maximum momentum transfer parameters respectively. +2. Either right-click and select Insert Calculation or select New Calculation + from “Calculation” menu. +3. select "Neutron scatterer type", choose 0.01 for the r-grid size, and use + 0 .08 and 25.0 for resolution and maximum momentum transfer parameters + respectively. @@ -348,16 +474,19 @@ calculate Ni PDF using neutron radiation. Figure 1.12: An example of the calculation configuration panel. -Conditions to be specified include radiation type, calculation -range and corresponding r-grid size, as well as instrument resolution and maximum momentum transfer parameters. For the later two, the default values of parameters could be -used, or values could be specified that closely mimic the experimental conditions on some -particular instrument of interest. +Conditions to be specified include radiation type, calculation range and +corresponding r-grid size, as well as instrument resolution and maximum +momentum transfer parameters. For the later two, the default values of +parameters could be used, or values could be specified that closely mimic the +experimental conditions on some particular instrument of interest. -4. Press "gear" icon |gear| in the tool bar. Alternatively select Run Selected Calculation from the “Calculations” menu. +4. Press "gear" icon |gear| in the tool bar. Alternatively select Run + Selected Calculation from the “Calculations” menu. 5. Click the "plot" icon |plot| in the toolbar. -6. To export the calculated PDF, use the Export Selected Calculation choice on the “Calculations” menu. +6. To export the calculated PDF, use the Export Selected Calculation choice + on the “Calculations” menu. ============================= Lesson 4: Multi-stage fitting @@ -366,6 +495,7 @@ Lesson 4: Multi-stage fitting Learn how to string together fits. 1. Create a fit as in Lesson 1. + 2. Copy the fit: 1. Right click on the fit name "Fit 1" in the right panel (the fit tree). @@ -373,17 +503,23 @@ Learn how to string together fits. 3. Paste the fit: 1. Right click in the empty space between the first fit in the fit tree. - 2. Select "Paste Fit." This will create "Fit 1_copy", a copy of "Fit 1" in the fit tree. + 2. Select "Paste Fit." This will create "Fit 1_copy", a copy of "Fit 1" + in the fit tree. 4. Link the fits: 1. Click on "Fit 1_copy" in the fit tree. 2. In the "Parameters" panel, select the entire "Initial" column. - 3. Type ``=Fit 1`` and then press Enter. The "Initial" values of the parameters should now read ``=Fit1:n``, where "n" is the index of the parameter. + 3. Type ``=Fit 1`` and then press Enter. The "Initial" values of the + parameters should now read ``=Fit1:n``, where "n" is the index of the + parameter. This is the linking syntax: ``=name:index``. "name" is the name of another fit. "index" is the index of a parameter in that fit. - If you omit "index", it will default to the index of the parameter you are linking from. A linked parameter uses the refined value of the link as its initial value. This is useful when you are running several related fits. An example of this is shown below. + If you omit "index", it will default to the index of the parameter you are + linking from. A linked parameter uses the refined value of the link as its + initial value. This is useful when you are running several related fits. + An example of this is shown below. .. figure:: images/fig3-04.png @@ -397,16 +533,31 @@ Learn how to string together fits. 2. Write ``@9`` in the ``delta2`` box. 6. Run the fit and plot the results: - 1. Hold down Control and select the data sets from "Fit 1" and "Fit 1_copy". Alternately, select a single fit and hit “Ctrl”+“Shift”+“A” simultaneously on the keyboard. + 1. Hold down Control and select the data sets from "Fit 1" and + "Fit 1_copy". Alternately, select a single fit and hit “Ctrl”+“Shift”+“A” + simultaneously on the keyboard. 2. Press "gear" icon |gear| in the tool bar. - 2. Change the offset in the plotting window to 0 and plot Gcalc versus r. + 3. Change the offset in the plotting window to 0 and plot Gcalc versus r. - Notice that Once the when running the fits by pressing the “gear” icon |gear|, only the highlighted fits will be executed. The fitting will proceed in stages, so the first fit is executed first, and, after it is converged, the second one. + Notice that Once the when running the fits by pressing the “gear” icon + |gear|, only the highlighted fits will be executed. The fitting will + proceed in stages, so the first fit is executed first, and, after it is + converged, the second one. -``delta2`` is a quadratic atomic correlation factor, a parameter related to the correlated motion of atoms, and as such should help in sharpening up the nearest neighbor PDF peak in the model PDF profile. +``delta2`` is a quadratic atomic correlation factor, a parameter related to +the correlated motion of atoms, and as such should help in sharpening up the +nearest neighbor PDF peak in the model PDF profile. -We note here that there is also a linear atomic correlation factor ``delta1``. This one is appropriate to use in cases of high temperature, while ``delta2`` is more appropriate for the case of low temperatures. An alternative way to include the correlated motion effects on PDF is to introduce ``sratio`` parameter that defines low-r to high-r PDF peak ratio, and ``rcut`` limit needs to be specified that defines a cutoff distance. The two approaches of accounting for correlated motion should not be used simultaneously. See the PDFgui publication and references therein for a more thorough description of these parameters. +We note here that there is also a linear atomic correlation factor +``delta1``. This one is appropriate to use in cases of high temperature, +while ``delta2`` is more appropriate for the case of low temperatures. An +alternative way to include the correlated motion effects on PDF is to +introduce ``sratio`` parameter that defines low-r to high-r PDF peak ratio, +and ``rcut`` limit needs to be specified that defines a cutoff distance. The +two approaches of accounting for correlated motion should not be used +simultaneously. See the PDFgui publication and references therein for a more +thorough description of these parameters. ========== @@ -414,11 +565,16 @@ References ========== 1. :download:`(pdf) `, - Th. Proffen and S. J. L. Billinge, PDFFIT a program for full profile structural refinement of the atomic pair distribution function, J. Appl. Crystallogr. 32, 572-575 (1999) + Th. Proffen and S. J. L. Billinge, PDFFIT a program for full profile + structural refinement of the atomic pair distribution function, J. Appl. + Crystallogr. 32, 572-575 (1999) 2. :download:`(pdf) `, - C. L. Farrow, P. Juhas, J. W. Liu, D. Bryndin, J. Bloch, Th. Proffen and S. J. L. Billinge, PDFfit2 and PDFgui: Computer programs for studying nanostructure in crystals, J. Phys.: Condens. Matter 19, 335219 (2007) + C. L. Farrow, P. Juhas, J. W. Liu, D. Bryndin, J. Bloch, Th. Proffen and + S. J. L. Billinge, PDFfit2 and PDFgui: Computer programs for studying + nanostructure in crystals, J. Phys.: Condens. Matter 19, 335219 (2007) -.. |gear| image:: /images/gear-icon.png -.. |stop| image:: /images/stop-icon.png +.. |plot| image:: images/plot-icon.png +.. |gear| image:: images/gear-icon.png +.. |stop| image:: images/stop-icon.png From 4c7322e7d4a60de617869646072c5e5445c4782d Mon Sep 17 00:00:00 2001 From: "pre-commit-ci[bot]" <66853113+pre-commit-ci[bot]@users.noreply.github.com> Date: Tue, 18 Mar 2025 19:33:57 +0000 Subject: [PATCH 062/102] [pre-commit.ci] auto fixes from pre-commit hooks --- doc/source/tutorial.rst | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/doc/source/tutorial.rst b/doc/source/tutorial.rst index 124b0458..d459164d 100644 --- a/doc/source/tutorial.rst +++ b/doc/source/tutorial.rst @@ -495,7 +495,7 @@ Lesson 4: Multi-stage fitting Learn how to string together fits. 1. Create a fit as in Lesson 1. - + 2. Copy the fit: 1. Right click on the fit name "Fit 1" in the right panel (the fit tree). From d55f34dc59e822af0b535979e2088a443975ef13 Mon Sep 17 00:00:00 2001 From: Simon Billinge Date: Wed, 19 Mar 2025 07:53:41 -0400 Subject: [PATCH 063/102] simon tweak to news --- news/rm_texinfo.rst | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/news/rm_texinfo.rst b/news/rm_texinfo.rst index 8e6242f0..7c70206f 100644 --- a/news/rm_texinfo.rst +++ b/news/rm_texinfo.rst @@ -1,6 +1,6 @@ **Added:** -* manual information is added into online docs. +* Information from the old manual is merged into the nline docs. **Changed:** @@ -12,7 +12,7 @@ **Removed:** -* manual. +* Old PDF version of the manual. **Fixed:** From a6a312819874a1fc93db48dec3387bf4fc6a1933 Mon Sep 17 00:00:00 2001 From: Simon Billinge Date: Wed, 19 Mar 2025 08:02:26 -0400 Subject: [PATCH 064/102] small tweaks to examples from Simon --- doc/source/examples.rst | 19 ++++++++++--------- 1 file changed, 10 insertions(+), 9 deletions(-) diff --git a/doc/source/examples.rst b/doc/source/examples.rst index ac0ae569..1b5299da 100644 --- a/doc/source/examples.rst +++ b/doc/source/examples.rst @@ -11,10 +11,11 @@ Sequential fitting r series --------- -In certain modeling situations the user could benefit from fitting a data set -through a series of refinements that differ one from another by the -corresponding fitting ranges. An example of this when one wants to study the -details of the local- to average-structure crossover in a complex material. +It is sometimes desired to understand how structure changes as a +function of length-scale, for example, if there is local symmetry +breaking in a structure. In this case it may be desired to +carry outa series of refinements that differ one from another by the +corresponding fitting ranges. PDFgui has a pre-written macro that automates the setup of this type of refinement. @@ -29,7 +30,7 @@ refinement. step of "5" Angstroms. Leave the second row blank. 4. click “OK” in the current action panel and 4 new fits with desired - incremental limits are geberated below the original fit. + incremental limits are generated below the original fit. .. figure:: images/fig3-05.png :align: center @@ -39,11 +40,11 @@ refinement. incremental r-series fit conditions. - The first row deals with the increment setup of the upper r of the - refinements. User should specify the first and the last fit maximum r-value - , and corresponding step (increment), all in units of Angstroms. + The first row deals with the incremental setup of the upper r of the + refinements. The user should specify the first and the last fit maximum + r-value, and corresponding step (increment), all in units of Angstroms. - In the second row information is needed to specify the lower r refinement + In the second row, information is needed to specify the lower r refinement limit. Again, the user sets the first and the last value, and step. This allows for a box car of either fixed or variable width to be defined. If the second row is left blank, the corresponding refinement series will be From 7acfe73246c2df4a5db85875e2d5014cae1635af Mon Sep 17 00:00:00 2001 From: "pre-commit-ci[bot]" <66853113+pre-commit-ci[bot]@users.noreply.github.com> Date: Wed, 19 Mar 2025 12:04:30 +0000 Subject: [PATCH 065/102] [pre-commit.ci] auto fixes from pre-commit hooks --- doc/source/examples.rst | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/doc/source/examples.rst b/doc/source/examples.rst index 1b5299da..e2ba2af9 100644 --- a/doc/source/examples.rst +++ b/doc/source/examples.rst @@ -11,11 +11,11 @@ Sequential fitting r series --------- -It is sometimes desired to understand how structure changes as a +It is sometimes desired to understand how structure changes as a function of length-scale, for example, if there is local symmetry -breaking in a structure. In this case it may be desired to +breaking in a structure. In this case it may be desired to carry outa series of refinements that differ one from another by the -corresponding fitting ranges. +corresponding fitting ranges. PDFgui has a pre-written macro that automates the setup of this type of refinement. @@ -41,7 +41,7 @@ refinement. The first row deals with the incremental setup of the upper r of the - refinements. The user should specify the first and the last fit maximum + refinements. The user should specify the first and the last fit maximum r-value, and corresponding step (increment), all in units of Angstroms. In the second row, information is needed to specify the lower r refinement From ab569a5b5cddca68e94dd7dbb4f446414d798d92 Mon Sep 17 00:00:00 2001 From: Tingwen Zhang Date: Fri, 16 May 2025 09:29:09 -0400 Subject: [PATCH 066/102] feat: renamed all files under src --- .../pdfgui/icons/{C60_16x16.png => C60-16x16.png} | Bin .../icons/{columbia_logo.png => columbia-logo.png} | Bin .../pdfgui/icons/{danse_logo.png => danse-logo.png} | Bin .../pdfgui/icons/{msu_logo.png => msu-logo.png} | Bin .../pdfgui/icons/{nsf_logo.png => nsf-logo.png} | Bin 5 files changed, 0 insertions(+), 0 deletions(-) rename src/diffpy/pdfgui/icons/{C60_16x16.png => C60-16x16.png} (100%) rename src/diffpy/pdfgui/icons/{columbia_logo.png => columbia-logo.png} (100%) rename src/diffpy/pdfgui/icons/{danse_logo.png => danse-logo.png} (100%) rename src/diffpy/pdfgui/icons/{msu_logo.png => msu-logo.png} (100%) rename src/diffpy/pdfgui/icons/{nsf_logo.png => nsf-logo.png} (100%) diff --git a/src/diffpy/pdfgui/icons/C60_16x16.png b/src/diffpy/pdfgui/icons/C60-16x16.png similarity index 100% rename from src/diffpy/pdfgui/icons/C60_16x16.png rename to src/diffpy/pdfgui/icons/C60-16x16.png diff --git a/src/diffpy/pdfgui/icons/columbia_logo.png b/src/diffpy/pdfgui/icons/columbia-logo.png similarity index 100% rename from src/diffpy/pdfgui/icons/columbia_logo.png rename to src/diffpy/pdfgui/icons/columbia-logo.png diff --git a/src/diffpy/pdfgui/icons/danse_logo.png b/src/diffpy/pdfgui/icons/danse-logo.png similarity index 100% rename from src/diffpy/pdfgui/icons/danse_logo.png rename to src/diffpy/pdfgui/icons/danse-logo.png diff --git a/src/diffpy/pdfgui/icons/msu_logo.png b/src/diffpy/pdfgui/icons/msu-logo.png similarity index 100% rename from src/diffpy/pdfgui/icons/msu_logo.png rename to src/diffpy/pdfgui/icons/msu-logo.png diff --git a/src/diffpy/pdfgui/icons/nsf_logo.png b/src/diffpy/pdfgui/icons/nsf-logo.png similarity index 100% rename from src/diffpy/pdfgui/icons/nsf_logo.png rename to src/diffpy/pdfgui/icons/nsf-logo.png From bf98d5e92d6688b9bf88e6550090d2ceef616452 Mon Sep 17 00:00:00 2001 From: Tingwen Zhang Date: Fri, 16 May 2025 09:34:18 -0400 Subject: [PATCH 067/102] feat: renamed files under news --- news/{rm_texinfo.rst => rm-texinfo.rst} | 0 1 file changed, 0 insertions(+), 0 deletions(-) rename news/{rm_texinfo.rst => rm-texinfo.rst} (100%) diff --git a/news/rm_texinfo.rst b/news/rm-texinfo.rst similarity index 100% rename from news/rm_texinfo.rst rename to news/rm-texinfo.rst From 2c2fd754e9e8f31e2bdf5ddf69e852f5d33e56a4 Mon Sep 17 00:00:00 2001 From: TingwenZhang Date: Fri, 16 May 2025 10:21:37 -0400 Subject: [PATCH 068/102] Fix reusable-workflow reference to @main --- .github/workflows/check-news-item.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.github/workflows/check-news-item.yml b/.github/workflows/check-news-item.yml index 33a188fd..f439c0c9 100644 --- a/.github/workflows/check-news-item.yml +++ b/.github/workflows/check-news-item.yml @@ -7,6 +7,6 @@ on: jobs: check-news-item: - uses: Billingegroup/release-scripts/.github/workflows/_check-news-item.yml@v0 + uses: Billingegroup/release-scripts/.github/workflows/_check-news-item.yml@main with: project: diffpy.pdfgui From 63e7892c1169df18c4dc39bbaa9ee7005170302a Mon Sep 17 00:00:00 2001 From: TingwenZhang Date: Fri, 16 May 2025 10:33:44 -0400 Subject: [PATCH 069/102] Fix reusable-workflow reference --- .github/workflows/check-news-item.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.github/workflows/check-news-item.yml b/.github/workflows/check-news-item.yml index f439c0c9..89fa514c 100644 --- a/.github/workflows/check-news-item.yml +++ b/.github/workflows/check-news-item.yml @@ -7,6 +7,6 @@ on: jobs: check-news-item: - uses: Billingegroup/release-scripts/.github/workflows/_check-news-item.yml@main + uses: Billingegroup/release-scripts/.github/workflows/_check-news-item.yml with: project: diffpy.pdfgui From 461e94dbf9adcc73d1a18941b8f7f4a5c8f6ec93 Mon Sep 17 00:00:00 2001 From: TingwenZhang Date: Fri, 16 May 2025 22:01:28 -0400 Subject: [PATCH 070/102] chore: fixed all references to the renamed images in the python file; restore workflow to @v0 --- .github/workflows/check-news-item.yml | 2 +- src/diffpy/pdfgui/gui/aboutdialog.py | 8 ++++---- 2 files changed, 5 insertions(+), 5 deletions(-) diff --git a/.github/workflows/check-news-item.yml b/.github/workflows/check-news-item.yml index 89fa514c..33a188fd 100644 --- a/.github/workflows/check-news-item.yml +++ b/.github/workflows/check-news-item.yml @@ -7,6 +7,6 @@ on: jobs: check-news-item: - uses: Billingegroup/release-scripts/.github/workflows/_check-news-item.yml + uses: Billingegroup/release-scripts/.github/workflows/_check-news-item.yml@v0 with: project: diffpy.pdfgui diff --git a/src/diffpy/pdfgui/gui/aboutdialog.py b/src/diffpy/pdfgui/gui/aboutdialog.py index fb242433..821bddd0 100644 --- a/src/diffpy/pdfgui/gui/aboutdialog.py +++ b/src/diffpy/pdfgui/gui/aboutdialog.py @@ -128,13 +128,13 @@ def __init__(self, *args, **kwds): self.label_svnrevision.SetLabel(revision) # set bitmaps for logo buttons - logo = wx.Bitmap(iconpath("nsf_logo.png")) + logo = wx.Bitmap(iconpath("nsf-logo.png")) self.bitmap_button_nsf.SetBitmapLabel(logo) - logo = wx.Bitmap(iconpath("danse_logo.png")) + logo = wx.Bitmap(iconpath("danse-logo.png")) self.bitmap_button_danse.SetBitmapLabel(logo) - logo = wx.Bitmap(iconpath("msu_logo.png")) + logo = wx.Bitmap(iconpath("msu-logo.png")) self.bitmap_button_msu.SetBitmapLabel(logo) - logo = wx.Bitmap(iconpath("columbia_logo.png")) + logo = wx.Bitmap(iconpath("columbia-logo.png")) self.bitmap_button_columbia.SetBitmapLabel(logo) # resize dialog window to fit version number nicely From fb5a9fa61bef7a8aa376bc825587b9acf8eb4ca6 Mon Sep 17 00:00:00 2001 From: Yuchen Ethan Xiao Date: Tue, 10 Jun 2025 15:20:59 -0400 Subject: [PATCH 071/102] skpkg: list dependencies in requirements folder --- requirements/build.txt | 0 requirements/docs.txt | 1 + 2 files changed, 1 insertion(+) delete mode 100644 requirements/build.txt diff --git a/requirements/build.txt b/requirements/build.txt deleted file mode 100644 index e69de29b..00000000 diff --git a/requirements/docs.txt b/requirements/docs.txt index ab17b1c8..5f34c6ed 100644 --- a/requirements/docs.txt +++ b/requirements/docs.txt @@ -1,4 +1,5 @@ sphinx sphinx_rtd_theme +sphinx-copybutton doctr m2r From bc908d22db512e4d8794af02265405d8664f6f0d Mon Sep 17 00:00:00 2001 From: Yuchen Ethan Xiao Date: Tue, 10 Jun 2025 15:25:28 -0400 Subject: [PATCH 072/102] skpkg: add CI and issue/PR templates --- .gitignore | 1 + 1 file changed, 1 insertion(+) diff --git a/.gitignore b/.gitignore index a25212ea..90d4ef7a 100644 --- a/.gitignore +++ b/.gitignore @@ -10,6 +10,7 @@ __pycache__/ .Python env/ build/ +_build/ develop-eggs/ dist/ downloads/ From 97a245372b42da74b3276644daca36b38451a58b Mon Sep 17 00:00:00 2001 From: Yuchen Ethan Xiao Date: Tue, 10 Jun 2025 15:30:59 -0400 Subject: [PATCH 073/102] skpkg: add pyproject.toml --- pyproject.toml | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/pyproject.toml b/pyproject.toml index 852f9dec..db96dbe0 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -6,12 +6,12 @@ build-backend = "setuptools.build_meta" name = "diffpy.pdfgui" dynamic=['version', 'dependencies'] authors = [ - { name="Simon J.L. Billinge group", email="simon.billinge@gmail.com" }, + { name="Simon J.L. Billinge group", email="sb2896@columbia.edu" }, ] maintainers = [ - { name="Simon J.L. Billinge group", email="simon.billinge@gmail.com" }, + { name="Simon J.L. Billinge group", email="sb2896@columbia.edu" }, ] -description = "GUI for PDF simulation and structure refinement." +description = "Graphical user interface program for structure refinements to atomic pair distribution function." keywords = ['PDF structure refinement GUI'] readme = "README.rst" requires-python = ">=3.11, <3.14" From 9e7efc48ff7d0e89fb9bbd782931003fce694992 Mon Sep 17 00:00:00 2001 From: Yuchen Ethan Xiao Date: Tue, 10 Jun 2025 15:38:51 -0400 Subject: [PATCH 074/102] skpkg: add config files for pre-commit --- .flake8 | 2 ++ 1 file changed, 2 insertions(+) diff --git a/.flake8 b/.flake8 index 2d2cb168..04d2d0b0 100644 --- a/.flake8 +++ b/.flake8 @@ -1,3 +1,5 @@ +# As of now, flake8 does not natively support configuration via pyproject.toml +# https://github.com/microsoft/vscode-flake8/issues/135 [flake8] exclude = .git, From 4027429cd8f713290e04239f7cad37e4d9e487fa Mon Sep 17 00:00:00 2001 From: Yuchen Ethan Xiao Date: Tue, 10 Jun 2025 15:41:58 -0400 Subject: [PATCH 075/102] skpkg: add config files readthedocs, codecov, GitHub --- .../pull_request_template.md | 15 +++++ .../workflows/build-wheel-release-upload.yml | 4 +- .github/workflows/check-news-item.yml | 2 +- .../matrix-and-codecov-on-merge-to-main.yml | 67 +++---------------- .github/workflows/publish-docs-on-release.yml | 2 +- .readthedocs.yaml | 13 ++++ 6 files changed, 40 insertions(+), 63 deletions(-) create mode 100644 .github/PULL_REQUEST_TEMPLATE/pull_request_template.md create mode 100644 .readthedocs.yaml diff --git a/.github/PULL_REQUEST_TEMPLATE/pull_request_template.md b/.github/PULL_REQUEST_TEMPLATE/pull_request_template.md new file mode 100644 index 00000000..1099d862 --- /dev/null +++ b/.github/PULL_REQUEST_TEMPLATE/pull_request_template.md @@ -0,0 +1,15 @@ +### What problem does this PR address? + + + +### What should the reviewer(s) do? + + + + diff --git a/.github/workflows/build-wheel-release-upload.yml b/.github/workflows/build-wheel-release-upload.yml index 1ed2e6b3..76ad272e 100644 --- a/.github/workflows/build-wheel-release-upload.yml +++ b/.github/workflows/build-wheel-release-upload.yml @@ -8,11 +8,11 @@ on: jobs: release: - uses: Billingegroup/release-scripts/.github/workflows/_build-wheel-release-upload.yml@v0 + uses: scikit-package/release-scripts/.github/workflows/_build-wheel-release-upload.yml@v0 with: project: diffpy.pdfgui c_extension: false - github_admin_username: sbillinge + maintainer_GITHUB_username: sbillinge secrets: PYPI_TOKEN: ${{ secrets.PYPI_TOKEN }} PAT_TOKEN: ${{ secrets.PAT_TOKEN }} diff --git a/.github/workflows/check-news-item.yml b/.github/workflows/check-news-item.yml index 33a188fd..63692232 100644 --- a/.github/workflows/check-news-item.yml +++ b/.github/workflows/check-news-item.yml @@ -7,6 +7,6 @@ on: jobs: check-news-item: - uses: Billingegroup/release-scripts/.github/workflows/_check-news-item.yml@v0 + uses: scikit-package/release-scripts/.github/workflows/_check-news-item.yml@v0 with: project: diffpy.pdfgui diff --git a/.github/workflows/matrix-and-codecov-on-merge-to-main.yml b/.github/workflows/matrix-and-codecov-on-merge-to-main.yml index 8fb1923b..ac39241b 100644 --- a/.github/workflows/matrix-and-codecov-on-merge-to-main.yml +++ b/.github/workflows/matrix-and-codecov-on-merge-to-main.yml @@ -11,62 +11,11 @@ on: workflow_dispatch: jobs: - coverage: - defaults: - run: - shell: bash -l {0} - - runs-on: ${{ matrix.os }} - strategy: - fail-fast: false - matrix: - os: [ubuntu-latest, windows-latest, macos-13, macos-14] - python-version: ["3.11", "3.12", "3.13"] - env: - LATEST_PYTHON_VERSION: "3.13" - steps: - - name: Check out diffpy.pdfgui - uses: actions/checkout@v4 - - - name: Initialize miniconda - uses: conda-incubator/setup-miniconda@v3 - with: - activate-environment: test - miniforge-version: latest - environment-file: environment.yml - auto-activate-base: false - python-version: ${{ matrix.python-version }} - - - name: Conda config - run: >- - conda config --set always_yes yes - --set changeps1 no - - - name: Install diffpy.pdfgui and requirements - run: | - conda install --file requirements/test.txt - conda install wxpython diffpy.utils matplotlib-base - pip install diffpy.pdffit2==1.5.0rc1 - python -m pip install . --no-deps - - - name: Start Xvfb for ubuntu-latest only - if: matrix.os == 'ubuntu-latest' - run: | - sudo apt-get install -y xvfb - export DISPLAY=:99 - Xvfb :99 -screen 0 1024x768x16 & - - - name: Validate diffpy.pdfgui - run: | - if [[ "${{ matrix.os }}" == "ubuntu-latest" ]]; then - export DISPLAY=:99 - fi - pytest --cov - coverage report -m - codecov - - - name: Upload coverage to Codecov - if: matrix.os == 'ubuntu-latest' && matrix.python-version == env.LATEST_PYTHON_VERSION - uses: codecov/codecov-action@v4 - env: - CODECOV_TOKEN: ${{ secrets.CODECOV_TOKEN }} + matrix-coverage: + uses: scikit-package/release-scripts/.github/workflows/_matrix-and-codecov-on-merge-to-main.yml@v0 + with: + project: diffpy.pdfgui + c_extension: false + headless: true + secrets: + CODECOV_TOKEN: ${{ secrets.CODECOV_TOKEN }} diff --git a/.github/workflows/publish-docs-on-release.yml b/.github/workflows/publish-docs-on-release.yml index b4593308..e0f24785 100644 --- a/.github/workflows/publish-docs-on-release.yml +++ b/.github/workflows/publish-docs-on-release.yml @@ -7,7 +7,7 @@ on: jobs: docs: - uses: Billingegroup/release-scripts/.github/workflows/_publish-docs-on-release.yml@v0 + uses: scikit-package/release-scripts/.github/workflows/_publish-docs-on-release.yml@v0 with: project: diffpy.pdfgui c_extension: false diff --git a/.readthedocs.yaml b/.readthedocs.yaml new file mode 100644 index 00000000..47f7a017 --- /dev/null +++ b/.readthedocs.yaml @@ -0,0 +1,13 @@ +version: 2 + +build: + os: "ubuntu-22.04" + tools: + python: "latest" + +python: + install: + - requirements: requirements/docs.txt + +sphinx: + configuration: doc/source/conf.py From b974e794984fc096fb823cbfc71646ec164af5a1 Mon Sep 17 00:00:00 2001 From: Yuchen Ethan Xiao Date: Tue, 10 Jun 2025 15:44:12 -0400 Subject: [PATCH 076/102] skpkg: migrate documentation --- .../api/diffpy.pdfgui.example_package.rst | 31 +++++ doc/source/api/diffpy.pdfgui.rst | 27 ++--- doc/source/conf.py | 47 ++++++-- doc/source/getting-started.rst | 79 +++++++++++++ doc/source/img/scikit-package-logo-text.png | Bin 0 -> 187608 bytes doc/source/index.rst | 79 +++---------- doc/source/license.rst | 111 +++++------------- doc/source/snippets/example-table.rst | 28 +++++ 8 files changed, 235 insertions(+), 167 deletions(-) create mode 100644 doc/source/api/diffpy.pdfgui.example_package.rst create mode 100644 doc/source/getting-started.rst create mode 100644 doc/source/img/scikit-package-logo-text.png create mode 100644 doc/source/snippets/example-table.rst diff --git a/doc/source/api/diffpy.pdfgui.example_package.rst b/doc/source/api/diffpy.pdfgui.example_package.rst new file mode 100644 index 00000000..0390b965 --- /dev/null +++ b/doc/source/api/diffpy.pdfgui.example_package.rst @@ -0,0 +1,31 @@ +.. _example_package documentation: + +|title| +======= + +.. |title| replace:: diffpy.pdfgui.example_package package + +.. automodule:: diffpy.pdfgui.example_package + :members: + :undoc-members: + :show-inheritance: + +|foo| +----- + +.. |foo| replace:: diffpy.pdfgui.example_package.foo module + +.. automodule:: diffpy.pdfgui.example_package.foo + :members: + :undoc-members: + :show-inheritance: + +|bar| +----- + +.. |bar| replace:: diffpy.pdfgui.example_package.bar module + +.. automodule:: diffpy.pdfgui.example_package.foo + :members: + :undoc-members: + :show-inheritance: diff --git a/doc/source/api/diffpy.pdfgui.rst b/doc/source/api/diffpy.pdfgui.rst index ab800cde..8166640e 100644 --- a/doc/source/api/diffpy.pdfgui.rst +++ b/doc/source/api/diffpy.pdfgui.rst @@ -1,7 +1,9 @@ :tocdepth: -1 -diffpy.pdfgui package -===================== +|title| +======= + +.. |title| replace:: diffpy.pdfgui package .. automodule:: diffpy.pdfgui :members: @@ -12,28 +14,17 @@ Subpackages ----------- .. toctree:: - :titlesonly: - - diffpy.pdfgui.icons - diffpy.pdfgui.gui - diffpy.pdfgui.applications - diffpy.pdfgui.control + diffpy.pdfgui.example_package Submodules ---------- -diffpy.pdfgui.utils module -^^^^^^^^^^^^^^^^^^^^^^^^^^ - -.. automodule:: diffpy.pdfgui.utils - :members: - :undoc-members: - :show-inheritance: +|module| +-------- -diffpy.pdfgui.tui module -^^^^^^^^^^^^^^^^^^^^^^^^ +.. |module| replace:: diffpy.pdfgui.example_submodule module -.. automodule:: diffpy.pdfgui.tui +.. automodule:: diffpy.pdfgui.example_submodule :members: :undoc-members: :show-inheritance: diff --git a/doc/source/conf.py b/doc/source/conf.py index e4d1788a..84dce5e6 100644 --- a/doc/source/conf.py +++ b/doc/source/conf.py @@ -1,7 +1,7 @@ #!/usr/bin/env python # -*- coding: utf-8 -*- # -# diffpy.pdfgui documentation build configuration file, created by +# diffpy.pdfgui documentation build configuration file, created by # noqa: E501 # sphinx-quickstart on Thu Jan 30 15:49:41 2014. # # This file is execfile()d with the current directory set to its @@ -18,15 +18,21 @@ from importlib.metadata import version from pathlib import Path +# Attempt to import the version dynamically from GitHub tag. +try: + fullversion = version("diffpy.pdfgui") +except Exception: + fullversion = "No version found. The correct version will appear in the released version." # noqa: E501 + # If extensions (or modules to document with autodoc) are in another directory, # add these directories to sys.path here. If the directory is relative to the -# documentation root, use Path().resolve() to make it absolute, like shown here. +# documentation root, use Path().resolve() to make it absolute, like shown here. # noqa: E501 # sys.path.insert(0, str(Path(".").resolve())) sys.path.insert(0, str(Path("../..").resolve())) sys.path.insert(0, str(Path("../../src").resolve())) # abbreviations -ab_authors = "Billinge Group members and community contributors" +ab_authors = "Simon J.L. Billinge group" # -- General configuration ------------------------------------------------ @@ -43,6 +49,7 @@ "sphinx.ext.viewcode", "sphinx.ext.intersphinx", "sphinx_rtd_theme", + "sphinx_copybutton", "m2r", ] @@ -68,7 +75,6 @@ # |version| and |release|, also used in various other places throughout the # built documents. -fullversion = version(project) # The short X.Y version. version = "".join(fullversion.split(".post")[:1]) # The full version, including alpha/beta/rc tags. @@ -88,6 +94,11 @@ # substitute YEAR in the copyright string copyright = copyright.replace("%Y", year) +# For sphinx_copybutton extension. +# Do not copy "$" for shell commands in code-blocks. +copybutton_prompt_text = r"^\$ " +copybutton_prompt_is_regexp = True + # List of patterns, relative to source directory, that match files and # directories to ignore when looking for source files. exclude_patterns = ["build"] @@ -123,6 +134,14 @@ # html_theme = "sphinx_rtd_theme" +html_context = { + "display_github": True, + "github_user": "diffpy", + "github_repo": "diffpy.pdfgui", + "github_version": "main", + "conf_py_path": "/doc/source/", +} + # Theme options are theme-specific and customize the look and feel of a theme # further. For a list of options available for each theme, see the # documentation. @@ -158,7 +177,7 @@ # Add any extra paths that contain custom files (such as robots.txt or # .htaccess) here, relative to this directory. These files are copied # directly to the root of the documentation. -html_extra_path = ["../manual"] +# html_extra_path = [] # If not '', a 'Last updated on:' timestamp is inserted at every page bottom, # using the given strftime format. @@ -221,7 +240,13 @@ # (source start file, target name, title, # author, documentclass [howto, manual, or own class]). latex_documents = [ - ("index", "diffpy.pdfgui.tex", "diffpy.pdfgui Documentation", ab_authors, "manual"), + ( + "index", + "diffpy.pdfgui.tex", + "diffpy.pdfgui Documentation", + ab_authors, + "manual", + ), ] # The name of an image file (relative to this directory) to place at the top of @@ -249,7 +274,15 @@ # One entry per manual page. List of tuples # (source start file, name, description, authors, manual section). -man_pages = [("index", "diffpy.pdfgui", "diffpy.pdfgui Documentation", ab_authors, 1)] +man_pages = [ + ( + "index", + "diffpy.pdfgui", + "diffpy.pdfgui Documentation", + ab_authors, + 1, + ) +] # If true, show URL addresses after external links. # man_show_urls = False diff --git a/doc/source/getting-started.rst b/doc/source/getting-started.rst new file mode 100644 index 00000000..ac7d510e --- /dev/null +++ b/doc/source/getting-started.rst @@ -0,0 +1,79 @@ +:tocdepth: -1 + +.. index:: getting-started + +.. _getting-started: + +================ +Getting started +================ + +Here are some example templates provided to help you get started with writing your documentation. You can use these templates to create your own documentation. + +Reuse ``.rst`` files across multiple pages +------------------------------------------ + +Here is how you can reuse a reusable block of ``.rst`` files across multiple pages: + +.. include:: snippets/example-table.rst + +.. warning:: + + Ensure that the ``.rst`` file you are including is not too long. If it is too long, it may be better to split it into multiple files and include them separately. + +Refer to a specific section in the documentation +------------------------------------------------ + +You can use the ``ref`` tag to refer to a specific section in the documentation. For example, you can refer to the section below using the ``:ref:`` tag as shown :ref:`here `. + +.. note:: + + Please check the raw ``.rst`` file of this page to see the exact use of the ``:ref:`` tag. + +Embed your code snippets in the documentation +--------------------------------------------- + +Here is how you can write a block of code in the documentation. You can use the ``code-block`` directive to write a block of code in the documentation. For example, you can write a block of code as shown below: + +.. code-block:: bash + + # Create a new environment, without build dependencies (pure Python package) + conda create -n -env python=3.13 \ + --file requirements/test.txt \ + --file requirements/conda.txt + + # Create a new environment, with build dependencies (non-pure Python package) + conda create -n -env python=3.13 \ + --file requirements/test.txt \ + --file requirements/conda.txt \ + --file requirements/build.txt + + # Activate the environment + conda activate _env + + # Install your package locally + # `--no-deps` to NOT install packages again from `requirements.pip.txt` + pip install -e . --no-deps + + # Run pytest locally + pytest + + # ... run example tutorials + +.. _attach-image: + +Attach an image to the documentation +------------------------------------ + +Here is how you attach an image to the documentation. 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Software version |release| -| Last updated |today| +| Last updated |today|. -For users who do not have the expertise or necessity for command -line analysis, PDFgui is a convenient and easy to use graphical front -end for the PDFfit2 refinement program. It is capable of full-profile -fitting of the atomic pair distribution function (PDF) derived from x-ray -or neutron diffraction data and comes with built in graphical and structure -visualization capabilities. +=============== +Getting started +=============== -PDFgui is a friendly interface to the PDFfit2 refinement engine, with many -powerful extensions. To get started, please open the :ref:`manual` -(:download:`pdf `) from the help menu or follow the :ref:`tutorial`. +Welcome to the ``diffpy.pdfgui`` documentation! + +To get started, please visit the :ref:`Getting started ` page. ======= Authors ======= -DiffPy was initiated as part of the Distributed Data Analysis of Neutron -Scattering Experiments (DANSE) project, funded by the National Science -Foundation under grant DMR-0520547. Any opinions, findings, and conclusions or -recommendations expressed in this material are those of the author(s) -and do not necessarily reflect the views of the NSF. - -The main contributors to this package were - - Chris Farrow, - Jiwu Liu, - Pavol Juhas, - Dmitriy Bryndin - -Other current and former contributors of the DiffPy project include - - Simon Billinge, - Chris Farrow, - Emil Bozin, - Wenduo Zhou, - Peng Tian - -The DiffPy team is part of the Billinge Group at Columbia University in New York, -within the Department of Applied Physics and Applied Mathematics. - -For a detailed list of contributors see +``diffpy.pdfgui`` is developed by Simon J.L. Billinge group. The maintainer for this project is Simon J.L. Billinge group. For a detailed list of contributors see https://github.com/diffpy/diffpy.pdfgui/graphs/contributors. -========= -Reference -========= - -If you use this program for a scientific research that leads to publication, -we ask that you acknowledge use of the program by citing the following paper -in your publication: - - C L Farrow, P Juhas, J W Liu, D Bryndin, E S Božin, - J Bloch, Th Proffen and S J L Billinge, `PDFfit2 and PDFgui: - computer programs for studying nanostructure in crystals `_, - J. Phys.: Condens. Matter 19 (2007) 335219. - ============ Installation ============ @@ -71,27 +31,22 @@ Installation See the `README `_ file included with the distribution. -======== -Tutorial -======== - -The tutorial for the package can be found here: - -.. toctree:: +================ +Acknowledgements +================ - tutorial +``diffpy.pdfgui`` is built and maintained with `scikit-package `_. ================= Table of contents ================= .. toctree:: - :titlesonly: + :maxdepth: 2 - examples - extras - license - release + getting-started Package API + release + license ======= Indices diff --git a/doc/source/license.rst b/doc/source/license.rst index 9273f487..5e751f7a 100644 --- a/doc/source/license.rst +++ b/doc/source/license.rst @@ -5,83 +5,34 @@ License ####### -.. code-block:: text - - This software was originally developed by the Billinge group as part - of the Distributed Data Analysis of Neutron Scattering Experiments - (DANSE) project funded by the US National Science Foundation under - grant DMR-0520547. Developments of PDFfit2 were funded by NSF grant - DMR-0304391 in the Billinge group, and with support from Michigan State - University and Columbia University. Any opinions, findings, and conclusions - or recommendations expressed in this material are those of the author(s) - and do not necessarily reflect the views of the respective funding bodies. - Subsequent development was done in the Billinge group at Columbia University - and then in collaboration between the Billinge group at Columbia and Pavol - Juhas at Brookhaven National Laboratory. Moving forward, PDFgui will be - maintained as a community project with contributions welcomed from many people. - - If you use this program to do productive scientific research that leads - to publication, we ask that you acknowledge use of the program by citing - the following paper in your publication: - - C. L. Farrow, P. Juhas, J. W. Liu, D. Bryndin, E. S. Bozin, - J. Bloch, Th. Proffen and S. J. L. Billinge, PDFfit2 and - PDFgui: computer programs for studying nanostructure in - crystals, J. Phys.: Condens. Matter 19, 335219 (2007) - - Up to the release 1.1.2 (February 2017) the copyright was held by - the institutions that hosted the work as follows: - Copyright 2006-2007, Board of Trustees of Michigan State University, - Copyright 2008-2012, Board of Trustees of Columbia University in the - city of New York. - Copyright 2013, Brookhaven National Laboratory (Copyright holder - indicated in each source file). - - As of February 2017, and the 1.1.2 release, PDFgui has moved to a shared copyright model. - - PDFgui uses a shared copyright model. Each contributor maintains copyright over their - contributions to PDFgui. But, it is important to note that these contributions are - typically only changes to the repositories. Thus, the PDFgui source code, in its entirety, - is not the copyright of any single person or institution. Instead, it is the collective - copyright of the entire PDFgui Development Team. If individual contributors want to - maintain a record of what changes/contributions they have specific copyright on, they - should indicate their copyright in the commit message of the change, when they commit - the change to one of the PDFgui repositories. - - The PDFgui Development Team is the set of all contributors to the PDFgui project. - A full list can be obtained from the git version control logs. - - For more information please visit the project web-page: - https://www.diffpy.org - or email Prof. Simon Billinge at sb2896@columbia.edu - - Redistribution and use in source and binary forms, with or without - modification, are permitted provided that the following conditions - are met: - - * Redistributions of source code must retain the above copyright - notice, this list of conditions and the following disclaimer. - - * Redistributions in binary form must reproduce the above copyright - notice, this list of conditions and the following disclaimer in the - documentation and/or other materials provided with the distribution. - - * Neither the name of the copyright holder nor the names of its - contributors may be used to endorse or promote products derived from - this software without specific prior written permission. - - THIS SOFTWARE IS PROVIDED BY COPYRIGHT HOLDER "AS IS". COPYRIGHT HOLDER - EXPRESSLY DISCLAIMS ANY AND ALL WARRANTIES AND CONDITIONS, EITHER - EXPRESS OR IMPLIED, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED - WARRANTIES OF MERCHANTABILITY, TITLE, FITNESS, ADEQUACY OR SUITABILITY - FOR A PARTICULAR PURPOSE, AND ANY WARRANTIES OF FREEDOM FROM - INFRINGEMENT OF ANY DOMESTIC OR FOREIGN PATENT, COPYRIGHTS, TRADE - SECRETS OR OTHER PROPRIETARY RIGHTS OF ANY PARTY. IN NO EVENT SHALL - COPYRIGHT HOLDER BE LIABLE TO ANY PARTY FOR ANY DIRECT, INDIRECT, - INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT - NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF - USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON - ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT - (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF - THIS SOFTWARE OR RELATING TO THIS AGREEMENT, EVEN IF ADVISED OF THE - POSSIBILITY OF SUCH DAMAGE. +OPEN SOURCE LICENSE AGREEMENT +============================= +BSD 3-Clause License + +Copyright (c) 2025, The Trustees of Columbia University in the City of New York. +All Rights Reserved. + +Redistribution and use in source and binary forms, with or without +modification, are permitted provided that the following conditions are met: + +1. Redistributions of source code must retain the above copyright notice, this + list of conditions and the following disclaimer. + +2. Redistributions in binary form must reproduce the above copyright notice, + this list of conditions and the following disclaimer in the documentation + and/or other materials provided with the distribution. + +3. Neither the name of the copyright holder nor the names of its + contributors may be used to endorse or promote products derived from + this software without specific prior written permission. + +THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" +AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE +DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE +FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL +DAMAGES (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR +SERVICES; LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER +CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, +OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE +OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. diff --git a/doc/source/snippets/example-table.rst b/doc/source/snippets/example-table.rst new file mode 100644 index 00000000..7c4c11da --- /dev/null +++ b/doc/source/snippets/example-table.rst @@ -0,0 +1,28 @@ +.. list-table:: 5 levels of reusing/sharing code + :widths: 5 15 40 40 + :header-rows: 1 + + * - Level + - Name + - Scope + - How to setup + * - 1 + - ``function`` + - Reuse code in the single file. + - See Level 1 tutorial + * - 2 + - ``module`` + - Reuse code across files. + - See Level 2 tutorial + * - 3 + - ``workspace`` + - Reuse code across project folders. + - ``package create workspace`` + * - 4 + - ``system`` + - Reuse code across any files in the computer. + - ``package create system`` + * - 5 + - ``public`` + - Share code as publicly installable package. + - ``package create public`` From 0929828a5a5576c9654ea5ffcff7b826a0336ffa Mon Sep 17 00:00:00 2001 From: Yuchen Ethan Xiao Date: Tue, 10 Jun 2025 15:50:32 -0400 Subject: [PATCH 077/102] skpkg: skpkg: add README.rst --- README.rst | 11 ++++++++--- 1 file changed, 8 insertions(+), 3 deletions(-) diff --git a/README.rst b/README.rst index f3eb5f0c..46910075 100644 --- a/README.rst +++ b/README.rst @@ -8,7 +8,7 @@ :target: https://diffpy.github.io/diffpy.pdfgui :height: 100px -|PyPi| |Forge| |PythonVersion| |PR| +|PyPI| |Forge| |PythonVersion| |PR| |CI| |Codecov| |Black| |Tracking| @@ -26,7 +26,7 @@ .. |PR| image:: https://img.shields.io/badge/PR-Welcome-29ab47ff -.. |PyPi| image:: https://img.shields.io/pypi/v/diffpy.pdfgui +.. |PyPI| image:: https://img.shields.io/pypi/v/diffpy.pdfgui :target: https://pypi.org/project/diffpy.pdfgui/ .. |PythonVersion| image:: https://img.shields.io/pypi/pyversions/diffpy.pdfgui @@ -167,4 +167,9 @@ Before contributing, please read our `Code of Conduct `_ or email Prof. Simon Billinge at sb2896@columbia.edu. +For more information on diffpy.pdfgui please visit the project `web-page `_ or email Simon Billinge at sb2896@columbia.edu. + +Acknowledgements +---------------- + +``diffpy.pdfgui`` is built and maintained with `scikit-package `_. From 8c23dffda228a17b95ab3151ce3cf7d4dfb3c7a9 Mon Sep 17 00:00:00 2001 From: Yuchen Ethan Xiao Date: Tue, 10 Jun 2025 16:01:26 -0400 Subject: [PATCH 078/102] skpkg: add config files for authors, changelog, code of conduct, license --- CHANGELOG.rst | 2 +- CODE_OF_CONDUCT.rst | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/CHANGELOG.rst b/CHANGELOG.rst index 111a2ae2..b0f0c142 100644 --- a/CHANGELOG.rst +++ b/CHANGELOG.rst @@ -1,5 +1,5 @@ ============= -Release Notes +Release notes ============= .. current developments diff --git a/CODE_OF_CONDUCT.rst b/CODE_OF_CONDUCT.rst index ff9c3561..e8199ca5 100644 --- a/CODE_OF_CONDUCT.rst +++ b/CODE_OF_CONDUCT.rst @@ -8,7 +8,7 @@ Our Pledge We as members, contributors, and leaders pledge to make participation in our community a harassment-free experience for everyone, regardless of age, body size, visible or invisible disability, ethnicity, sex characteristics, gender -identity and expression, level of experience, education, socio-economic status, +identity and expression, level of experience, education, socioeconomic status, nationality, personal appearance, race, caste, color, religion, or sexual identity and orientation. From 24a9128055da9bed265c15ae589859b1800fb559 Mon Sep 17 00:00:00 2001 From: Yuchen Ethan Xiao Date: Tue, 10 Jun 2025 16:03:47 -0400 Subject: [PATCH 079/102] skpkg: add news files --- news/doc.rst | 23 +++++++++++++++++++++++ 1 file changed, 23 insertions(+) create mode 100644 news/doc.rst diff --git a/news/doc.rst b/news/doc.rst new file mode 100644 index 00000000..b0ec659f --- /dev/null +++ b/news/doc.rst @@ -0,0 +1,23 @@ +**Added:** + +* + +**Changed:** + +* + +**Deprecated:** + +* + +**Removed:** + +* + +**Fixed:** + +* Support ``scikit-package`` Level 5 standard (https://scikit-package.github.io/scikit-package/). + +**Security:** + +* From 2ec518f1c2ea779c3b328e9e21f627503069e2e4 Mon Sep 17 00:00:00 2001 From: Yuchen Ethan Xiao Date: Tue, 10 Jun 2025 16:46:44 -0400 Subject: [PATCH 080/102] tmp --- doc/source/api/diffpy.pdfgui.rst | 27 ++++++++++++++++++--------- doc/source/conf.py | 31 ++++++++++++++++--------------- 2 files changed, 34 insertions(+), 24 deletions(-) diff --git a/doc/source/api/diffpy.pdfgui.rst b/doc/source/api/diffpy.pdfgui.rst index 8166640e..ab800cde 100644 --- a/doc/source/api/diffpy.pdfgui.rst +++ b/doc/source/api/diffpy.pdfgui.rst @@ -1,9 +1,7 @@ :tocdepth: -1 -|title| -======= - -.. |title| replace:: diffpy.pdfgui package +diffpy.pdfgui package +===================== .. automodule:: diffpy.pdfgui :members: @@ -14,17 +12,28 @@ Subpackages ----------- .. toctree:: - diffpy.pdfgui.example_package + :titlesonly: + + diffpy.pdfgui.icons + diffpy.pdfgui.gui + diffpy.pdfgui.applications + diffpy.pdfgui.control Submodules ---------- -|module| --------- +diffpy.pdfgui.utils module +^^^^^^^^^^^^^^^^^^^^^^^^^^ + +.. automodule:: diffpy.pdfgui.utils + :members: + :undoc-members: + :show-inheritance: -.. |module| replace:: diffpy.pdfgui.example_submodule module +diffpy.pdfgui.tui module +^^^^^^^^^^^^^^^^^^^^^^^^ -.. automodule:: diffpy.pdfgui.example_submodule +.. automodule:: diffpy.pdfgui.tui :members: :undoc-members: :show-inheritance: diff --git a/doc/source/conf.py b/doc/source/conf.py index 84dce5e6..47bd02ca 100644 --- a/doc/source/conf.py +++ b/doc/source/conf.py @@ -1,7 +1,7 @@ #!/usr/bin/env python # -*- coding: utf-8 -*- # -# diffpy.pdfgui documentation build configuration file, created by # noqa: E501 +# diffpy.pdfgui documentation build configuration file, created by # sphinx-quickstart on Thu Jan 30 15:49:41 2014. # # This file is execfile()d with the current directory set to its @@ -13,26 +13,26 @@ # All configuration values have a default; values that are commented out # serve to show the default. -import sys -import time -from importlib.metadata import version -from pathlib import Path - # Attempt to import the version dynamically from GitHub tag. try: fullversion = version("diffpy.pdfgui") except Exception: fullversion = "No version found. The correct version will appear in the released version." # noqa: E501 +import sys +import time +from importlib.metadata import version +from pathlib import Path + # If extensions (or modules to document with autodoc) are in another directory, # add these directories to sys.path here. If the directory is relative to the -# documentation root, use Path().resolve() to make it absolute, like shown here. # noqa: E501 +# documentation root, use Path().resolve() to make it absolute, like shown here. # sys.path.insert(0, str(Path(".").resolve())) sys.path.insert(0, str(Path("../..").resolve())) sys.path.insert(0, str(Path("../../src").resolve())) # abbreviations -ab_authors = "Simon J.L. Billinge group" +ab_authors = "Billinge Group members and community contributors" # -- General configuration ------------------------------------------------ @@ -48,8 +48,8 @@ "sphinx.ext.todo", "sphinx.ext.viewcode", "sphinx.ext.intersphinx", - "sphinx_rtd_theme", "sphinx_copybutton", + "sphinx_rtd_theme", "m2r", ] @@ -71,10 +71,16 @@ project = "diffpy.pdfgui" copyright = "%Y, The Trustees of Columbia University in the City of New York" +# For sphinx_copybutton extension. +# Do not copy "$" for shell commands in code-blocks. +copybutton_prompt_text = r"^\$ " +copybutton_prompt_is_regexp = True + # The version info for the project you're documenting, acts as replacement for # |version| and |release|, also used in various other places throughout the # built documents. +fullversion = version(project) # The short X.Y version. version = "".join(fullversion.split(".post")[:1]) # The full version, including alpha/beta/rc tags. @@ -94,11 +100,6 @@ # substitute YEAR in the copyright string copyright = copyright.replace("%Y", year) -# For sphinx_copybutton extension. -# Do not copy "$" for shell commands in code-blocks. -copybutton_prompt_text = r"^\$ " -copybutton_prompt_is_regexp = True - # List of patterns, relative to source directory, that match files and # directories to ignore when looking for source files. exclude_patterns = ["build"] @@ -177,7 +178,7 @@ # Add any extra paths that contain custom files (such as robots.txt or # .htaccess) here, relative to this directory. These files are copied # directly to the root of the documentation. -# html_extra_path = [] +html_extra_path = [] # If not '', a 'Last updated on:' timestamp is inserted at every page bottom, # using the given strftime format. From 9a9f4a15f59ffb7927fd90e9e45f019edc04af9f Mon Sep 17 00:00:00 2001 From: Yuchen Ethan Xiao Date: Tue, 10 Jun 2025 16:47:15 -0400 Subject: [PATCH 081/102] chore: change the description --- pyproject.toml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/pyproject.toml b/pyproject.toml index db96dbe0..f46d1752 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -11,7 +11,7 @@ authors = [ maintainers = [ { name="Simon J.L. Billinge group", email="sb2896@columbia.edu" }, ] -description = "Graphical user interface program for structure refinements to atomic pair distribution function." +description = "Graphical user interface program for structure refinements to the atomic pair distribution function." keywords = ['PDF structure refinement GUI'] readme = "README.rst" requires-python = ">=3.11, <3.14" From 9f89747dc8b07ffd05ac59026115ca047343f4b6 Mon Sep 17 00:00:00 2001 From: Yuchen Ethan Xiao Date: Tue, 10 Jun 2025 16:53:14 -0400 Subject: [PATCH 082/102] chore: change description in `README.rst` --- README.rst | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/README.rst b/README.rst index 46910075..dac60867 100644 --- a/README.rst +++ b/README.rst @@ -35,7 +35,7 @@ .. |Tracking| image:: https://img.shields.io/badge/issue_tracking-github-blue :target: https://github.com/diffpy/diffpy.pdfgui/issues -Graphical user interface program for structure refinements to atomic +Graphical user interface program for structure refinements to the atomic pair distribution function. For users who do not have the expertise or necessity for command From a9e489478125a47b42e349729f6e91e42944ee8e Mon Sep 17 00:00:00 2001 From: Yuchen Ethan Xiao Date: Tue, 10 Jun 2025 17:15:06 -0400 Subject: [PATCH 083/102] chore: change package description in `index.rst` --- doc/source/index.rst | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/doc/source/index.rst b/doc/source/index.rst index dfe38e22..7a493762 100644 --- a/doc/source/index.rst +++ b/doc/source/index.rst @@ -4,7 +4,7 @@ .. |title| replace:: diffpy.pdfgui documentation -``diffpy.pdfgui`` - Graphical user interface program for structure refinements to atomic pair distribution function. +``diffpy.pdfgui`` - Graphical user interface program for structure refinements to the atomic pair distribution function. | Software version |release| | Last updated |today|. From e0e456c046fabf4f3ea6920fdb145337b1f32593 Mon Sep 17 00:00:00 2001 From: Yuchen Ethan Xiao Date: Tue, 10 Jun 2025 17:21:51 -0400 Subject: [PATCH 084/102] chore: keep the deleted paragraph --- doc/source/index.rst | 7 +++++++ 1 file changed, 7 insertions(+) diff --git a/doc/source/index.rst b/doc/source/index.rst index 7a493762..6e069bbe 100644 --- a/doc/source/index.rst +++ b/doc/source/index.rst @@ -15,6 +15,13 @@ Getting started Welcome to the ``diffpy.pdfgui`` documentation! +For users who do not have the expertise or necessity for command +line analysis, PDFgui is a convenient and easy to use graphical front +end for the PDFfit2 refinement program. It is capable of full-profile +fitting of the atomic pair distribution function (PDF) derived from x-ray +or neutron diffraction data and comes with built in graphical and structure +visualization capabilities. + To get started, please visit the :ref:`Getting started ` page. ======= From d57fbccc1685e643fb18b8e1ea227720af68395a Mon Sep 17 00:00:00 2001 From: Yuchen Ethan Xiao Date: Tue, 10 Jun 2025 17:30:46 -0400 Subject: [PATCH 085/102] chore: keep the old license.rst --- doc/source/license.rst | 111 +++++++++++++++++++++++++++++------------ 1 file changed, 80 insertions(+), 31 deletions(-) diff --git a/doc/source/license.rst b/doc/source/license.rst index 5e751f7a..9273f487 100644 --- a/doc/source/license.rst +++ b/doc/source/license.rst @@ -5,34 +5,83 @@ License ####### -OPEN SOURCE LICENSE AGREEMENT -============================= -BSD 3-Clause License - -Copyright (c) 2025, The Trustees of Columbia University in the City of New York. -All Rights Reserved. - -Redistribution and use in source and binary forms, with or without -modification, are permitted provided that the following conditions are met: - -1. Redistributions of source code must retain the above copyright notice, this - list of conditions and the following disclaimer. - -2. Redistributions in binary form must reproduce the above copyright notice, - this list of conditions and the following disclaimer in the documentation - and/or other materials provided with the distribution. - -3. Neither the name of the copyright holder nor the names of its - contributors may be used to endorse or promote products derived from - this software without specific prior written permission. - -THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" -AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE -IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE -DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE -FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL -DAMAGES (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR -SERVICES; LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER -CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, -OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE -OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +.. code-block:: text + + This software was originally developed by the Billinge group as part + of the Distributed Data Analysis of Neutron Scattering Experiments + (DANSE) project funded by the US National Science Foundation under + grant DMR-0520547. Developments of PDFfit2 were funded by NSF grant + DMR-0304391 in the Billinge group, and with support from Michigan State + University and Columbia University. Any opinions, findings, and conclusions + or recommendations expressed in this material are those of the author(s) + and do not necessarily reflect the views of the respective funding bodies. + Subsequent development was done in the Billinge group at Columbia University + and then in collaboration between the Billinge group at Columbia and Pavol + Juhas at Brookhaven National Laboratory. Moving forward, PDFgui will be + maintained as a community project with contributions welcomed from many people. + + If you use this program to do productive scientific research that leads + to publication, we ask that you acknowledge use of the program by citing + the following paper in your publication: + + C. L. Farrow, P. Juhas, J. W. Liu, D. Bryndin, E. S. Bozin, + J. Bloch, Th. Proffen and S. J. L. Billinge, PDFfit2 and + PDFgui: computer programs for studying nanostructure in + crystals, J. Phys.: Condens. Matter 19, 335219 (2007) + + Up to the release 1.1.2 (February 2017) the copyright was held by + the institutions that hosted the work as follows: + Copyright 2006-2007, Board of Trustees of Michigan State University, + Copyright 2008-2012, Board of Trustees of Columbia University in the + city of New York. + Copyright 2013, Brookhaven National Laboratory (Copyright holder + indicated in each source file). + + As of February 2017, and the 1.1.2 release, PDFgui has moved to a shared copyright model. + + PDFgui uses a shared copyright model. Each contributor maintains copyright over their + contributions to PDFgui. But, it is important to note that these contributions are + typically only changes to the repositories. Thus, the PDFgui source code, in its entirety, + is not the copyright of any single person or institution. Instead, it is the collective + copyright of the entire PDFgui Development Team. If individual contributors want to + maintain a record of what changes/contributions they have specific copyright on, they + should indicate their copyright in the commit message of the change, when they commit + the change to one of the PDFgui repositories. + + The PDFgui Development Team is the set of all contributors to the PDFgui project. + A full list can be obtained from the git version control logs. + + For more information please visit the project web-page: + https://www.diffpy.org + or email Prof. Simon Billinge at sb2896@columbia.edu + + Redistribution and use in source and binary forms, with or without + modification, are permitted provided that the following conditions + are met: + + * Redistributions of source code must retain the above copyright + notice, this list of conditions and the following disclaimer. + + * Redistributions in binary form must reproduce the above copyright + notice, this list of conditions and the following disclaimer in the + documentation and/or other materials provided with the distribution. + + * Neither the name of the copyright holder nor the names of its + contributors may be used to endorse or promote products derived from + this software without specific prior written permission. + + THIS SOFTWARE IS PROVIDED BY COPYRIGHT HOLDER "AS IS". COPYRIGHT HOLDER + EXPRESSLY DISCLAIMS ANY AND ALL WARRANTIES AND CONDITIONS, EITHER + EXPRESS OR IMPLIED, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED + WARRANTIES OF MERCHANTABILITY, TITLE, FITNESS, ADEQUACY OR SUITABILITY + FOR A PARTICULAR PURPOSE, AND ANY WARRANTIES OF FREEDOM FROM + INFRINGEMENT OF ANY DOMESTIC OR FOREIGN PATENT, COPYRIGHTS, TRADE + SECRETS OR OTHER PROPRIETARY RIGHTS OF ANY PARTY. IN NO EVENT SHALL + COPYRIGHT HOLDER BE LIABLE TO ANY PARTY FOR ANY DIRECT, INDIRECT, + INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT + NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF + USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON + ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT + (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF + THIS SOFTWARE OR RELATING TO THIS AGREEMENT, EVEN IF ADVISED OF THE + POSSIBILITY OF SUCH DAMAGE. From d8ee2b0ce2585e49b96d2029c2f3cc44d3406b5d Mon Sep 17 00:00:00 2001 From: Yuchen Ethan Xiao Date: Tue, 10 Jun 2025 17:32:48 -0400 Subject: [PATCH 086/102] chore: keep the old `index.rst` --- doc/source/index.rst | 72 +++++++++++++++++++++++++++++++++----------- 1 file changed, 55 insertions(+), 17 deletions(-) diff --git a/doc/source/index.rst b/doc/source/index.rst index 6e069bbe..ba6a58f3 100644 --- a/doc/source/index.rst +++ b/doc/source/index.rst @@ -7,13 +7,7 @@ ``diffpy.pdfgui`` - Graphical user interface program for structure refinements to the atomic pair distribution function. | Software version |release| -| Last updated |today|. - -=============== -Getting started -=============== - -Welcome to the ``diffpy.pdfgui`` documentation! +| Last updated |today| For users who do not have the expertise or necessity for command line analysis, PDFgui is a convenient and easy to use graphical front @@ -22,15 +16,54 @@ fitting of the atomic pair distribution function (PDF) derived from x-ray or neutron diffraction data and comes with built in graphical and structure visualization capabilities. -To get started, please visit the :ref:`Getting started ` page. +PDFgui is a friendly interface to the PDFfit2 refinement engine, with many +powerful extensions. To get started, please open the :ref:`manual` +(:download:`pdf `) from the help menu or follow the :ref:`tutorial`. ======= Authors ======= -``diffpy.pdfgui`` is developed by Simon J.L. Billinge group. The maintainer for this project is Simon J.L. Billinge group. For a detailed list of contributors see +DiffPy was initiated as part of the Distributed Data Analysis of Neutron +Scattering Experiments (DANSE) project, funded by the National Science +Foundation under grant DMR-0520547. Any opinions, findings, and conclusions or +recommendations expressed in this material are those of the author(s) +and do not necessarily reflect the views of the NSF. + +The main contributors to this package were + + Chris Farrow, + Jiwu Liu, + Pavol Juhas, + Dmitriy Bryndin + +Other current and former contributors of the DiffPy project include + + Simon Billinge, + Chris Farrow, + Emil Bozin, + Wenduo Zhou, + Peng Tian + +The DiffPy team is part of the Billinge Group at Columbia University in New York, +within the Department of Applied Physics and Applied Mathematics. + +For a detailed list of contributors see https://github.com/diffpy/diffpy.pdfgui/graphs/contributors. +========= +Reference +========= + +If you use this program for a scientific research that leads to publication, +we ask that you acknowledge use of the program by citing the following paper +in your publication: + + C L Farrow, P Juhas, J W Liu, D Bryndin, E S Božin, + J Bloch, Th Proffen and S J L Billinge, `PDFfit2 and PDFgui: + computer programs for studying nanostructure in crystals `_, + J. Phys.: Condens. Matter 19 (2007) 335219. + ============ Installation ============ @@ -38,22 +71,27 @@ Installation See the `README `_ file included with the distribution. -================ -Acknowledgements -================ +======== +Tutorial +======== + +The tutorial for the package can be found here: + +.. toctree:: -``diffpy.pdfgui`` is built and maintained with `scikit-package `_. + tutorial ================= Table of contents ================= .. toctree:: - :maxdepth: 2 + :titlesonly: - getting-started - Package API - release + examples + extras license + release + Package API ======= Indices From 1cc30b231f5502b4d01e63ab9fe849fa8a66a3c4 Mon Sep 17 00:00:00 2001 From: Yuchen Ethan Xiao Date: Tue, 10 Jun 2025 18:37:47 -0400 Subject: [PATCH 087/102] chore: remove unwanted files --- doc/source/getting-started.rst | 79 -------------------- doc/source/img/scikit-package-logo-text.png | Bin 187608 -> 0 bytes doc/source/snippets/example-table.rst | 28 ------- 3 files changed, 107 deletions(-) delete mode 100644 doc/source/getting-started.rst delete mode 100644 doc/source/img/scikit-package-logo-text.png delete mode 100644 doc/source/snippets/example-table.rst diff --git a/doc/source/getting-started.rst b/doc/source/getting-started.rst deleted file mode 100644 index ac7d510e..00000000 --- a/doc/source/getting-started.rst +++ /dev/null @@ -1,79 +0,0 @@ -:tocdepth: -1 - -.. index:: getting-started - -.. _getting-started: - -================ -Getting started -================ - -Here are some example templates provided to help you get started with writing your documentation. You can use these templates to create your own documentation. - -Reuse ``.rst`` files across multiple pages ------------------------------------------- - -Here is how you can reuse a reusable block of ``.rst`` files across multiple pages: - -.. include:: snippets/example-table.rst - -.. warning:: - - Ensure that the ``.rst`` file you are including is not too long. If it is too long, it may be better to split it into multiple files and include them separately. - -Refer to a specific section in the documentation ------------------------------------------------- - -You can use the ``ref`` tag to refer to a specific section in the documentation. For example, you can refer to the section below using the ``:ref:`` tag as shown :ref:`here `. - -.. note:: - - Please check the raw ``.rst`` file of this page to see the exact use of the ``:ref:`` tag. - -Embed your code snippets in the documentation ---------------------------------------------- - -Here is how you can write a block of code in the documentation. You can use the ``code-block`` directive to write a block of code in the documentation. For example, you can write a block of code as shown below: - -.. code-block:: bash - - # Create a new environment, without build dependencies (pure Python package) - conda create -n -env python=3.13 \ - --file requirements/test.txt \ - --file requirements/conda.txt - - # Create a new environment, with build dependencies (non-pure Python package) - conda create -n -env python=3.13 \ - --file requirements/test.txt \ - --file requirements/conda.txt \ - --file requirements/build.txt - - # Activate the environment - conda activate _env - - # Install your package locally - # `--no-deps` to NOT install packages again from `requirements.pip.txt` - pip install -e . --no-deps - - # Run pytest locally - pytest - - # ... run example tutorials - -.. _attach-image: - -Attach an image to the documentation ------------------------------------- - -Here is how you attach an image to the documentation. The ``/doc/source/img/scikit-package-logo-text.png`` example image is provided in the template. - -.. image:: ./img/scikit-package-logo-text.png - :alt: codecov-in-pr-comment - :width: 400px - :align: center - - -Other useful directives ------------------------ - -Here is how you can do menu selection :menuselection:`Admin --> Settings` and display labels for buttons like :guilabel:`Privacy level`. diff --git a/doc/source/img/scikit-package-logo-text.png b/doc/source/img/scikit-package-logo-text.png deleted file mode 100644 index 823178dcb1316d5cfd09bc43d8210e5c4ce38f28..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 187608 zcmeFYXH-*Z)HaNw;EW<;ML=Mb03t;p6zLX~7}soR-3xju6= zrE+z3<+nswBaNTgoATQ^nkOtvGEq_eO{FONK*KF@am+OmXBsEHx)2w)4mtDwlE?jQ zp$iY5U3n=dH+Dt;Y}Kt7-daxjV;^K%Z!c#HMSZxb^6@Ol@1LuuFG61QcAo6M2zmIo zw_w~3nS7=y|IJiV4PF^TKz3ZeIpvd|z#cDZ&YzsA0lNZh>*zA-D_vhddHlc5m|MUj z{k-l|Uq&3iPCfCb=<(}Ls+Y{iuPyw((jC7Ry8nY>h@*=s)t>tJHQkfS6Te>j(fq&V 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zTws{tCf*ln{BK1g&-8n!2p2M-y7|(R?L**Xk+>hvBqBJ#f*6z_I1#2$*Hd@(5x5;~ z0V<=a%M>_%9?+DyNaD$q1SFSwZ0Pl0zd^P|$RMjKa^AeMTuB@d{&J2`g8jOCi3jRi z;5s4r#HoOZn!}|J_QAT(r9Z#|r%NlN=Z4U5``@CYkjF?A2sM^R1=x+Ly?Z>&ZVy56 zcxvO$XW&uqXd#D4Q~_VnQ?DT5K_M)T5ulnP1-*p9CO?+Hi{)fO=FE8jO3PDV#KWi| z9F|AwMGlRzS<8p*X!}vPJ_xCBSHV3aF`_!b=$V^1`wf0#6}W}e{+%Y({O|9zi-khM z&Kjs{WWHfp)Chh^xb79*_jjobj>WC6_m;SqX<`S{*H{i28((G*>5qJN`B1(yCFMRg zVWBtd!8%`0lfPw{*eAo_9~OT)++p_Iv`d@abnja#qDwA;l7z12XBbR0N>;vi$vi0e_J<%BS)5b1S zir>GY>qP1Ag-A#OKPGo^{@EG{Nu8oI`Og1PfSvyN=jcAz&L6KG!tea?!o~ml@c&uk h|9pew|C30$uOMa3u}J+)EaB{~z=&QIY@v diff --git a/doc/source/snippets/example-table.rst b/doc/source/snippets/example-table.rst deleted file mode 100644 index 7c4c11da..00000000 --- a/doc/source/snippets/example-table.rst +++ /dev/null @@ -1,28 +0,0 @@ -.. list-table:: 5 levels of reusing/sharing code - :widths: 5 15 40 40 - :header-rows: 1 - - * - Level - - Name - - Scope - - How to setup - * - 1 - - ``function`` - - Reuse code in the single file. - - See Level 1 tutorial - * - 2 - - ``module`` - - Reuse code across files. - - See Level 2 tutorial - * - 3 - - ``workspace`` - - Reuse code across project folders. - - ``package create workspace`` - * - 4 - - ``system`` - - Reuse code across any files in the computer. - - ``package create system`` - * - 5 - - ``public`` - - Share code as publicly installable package. - - ``package create public`` From daf5c8bee47230d0f3e3900128158f2a2876a5d4 Mon Sep 17 00:00:00 2001 From: Yuchen Ethan Xiao Date: Wed, 11 Jun 2025 10:07:26 -0400 Subject: [PATCH 088/102] docs: remove example_package.rst --- .../api/diffpy.pdfgui.example_package.rst | 31 ------------------- 1 file changed, 31 deletions(-) delete mode 100644 doc/source/api/diffpy.pdfgui.example_package.rst diff --git a/doc/source/api/diffpy.pdfgui.example_package.rst b/doc/source/api/diffpy.pdfgui.example_package.rst deleted file mode 100644 index 0390b965..00000000 --- a/doc/source/api/diffpy.pdfgui.example_package.rst +++ /dev/null @@ -1,31 +0,0 @@ -.. _example_package documentation: - -|title| -======= - -.. |title| replace:: diffpy.pdfgui.example_package package - -.. automodule:: diffpy.pdfgui.example_package - :members: - :undoc-members: - :show-inheritance: - -|foo| ------ - -.. |foo| replace:: diffpy.pdfgui.example_package.foo module - -.. automodule:: diffpy.pdfgui.example_package.foo - :members: - :undoc-members: - :show-inheritance: - -|bar| ------ - -.. |bar| replace:: diffpy.pdfgui.example_package.bar module - -.. automodule:: diffpy.pdfgui.example_package.foo - :members: - :undoc-members: - :show-inheritance: From bb697b446d611daba1e034aaba5030348830e8aa Mon Sep 17 00:00:00 2001 From: Yuchen Ethan Xiao Date: Mon, 16 Jun 2025 12:39:32 -0400 Subject: [PATCH 089/102] ci: add docformatter --- pyproject.toml | 4 ++++ 1 file changed, 4 insertions(+) diff --git a/pyproject.toml b/pyproject.toml index f46d1752..bcb25506 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -81,3 +81,7 @@ exclude = ''' | tests/data )/ ''' +[tool.docformatter] +recursive = true +wrap-summaries = 72 +wrap-descriptions = 72 \ No newline at end of file From df988d7b7736eb3d6a630de54d2c0e7e5c5cd3db Mon Sep 17 00:00:00 2001 From: Yuchen Ethan Xiao Date: Mon, 16 Jun 2025 12:40:09 -0400 Subject: [PATCH 090/102] chore: docformatter fix --- .../manual_resources/tui_mno_bond_lengths.py | 3 +- pyproject.toml | 2 +- src/diffpy/pdfgui/applications/pdfgui.py | 6 +- src/diffpy/pdfgui/control/calculation.py | 7 +- src/diffpy/pdfgui/control/constraint.py | 8 +- src/diffpy/pdfgui/control/controlerrors.py | 10 ++- src/diffpy/pdfgui/control/fitdataset.py | 42 +++++---- src/diffpy/pdfgui/control/fitstructure.py | 89 ++++++++++--------- src/diffpy/pdfgui/control/fitting.py | 20 +++-- src/diffpy/pdfgui/control/organizer.py | 7 +- src/diffpy/pdfgui/control/parameter.py | 15 ++-- src/diffpy/pdfgui/control/pdfdataset.py | 4 +- src/diffpy/pdfgui/control/pdfguicontrol.py | 21 +++-- src/diffpy/pdfgui/control/pdflist.py | 4 +- src/diffpy/pdfgui/control/pdfstructure.py | 18 ++-- src/diffpy/pdfgui/control/structureviewer.py | 24 ++--- .../pdfgui/gui/datasetconfigurepanel.py | 3 +- .../pdfgui/gui/datasetconstraintpanel.py | 3 +- src/diffpy/pdfgui/gui/datasetpanel.py | 3 +- src/diffpy/pdfgui/gui/debugoptions.py | 10 +-- src/diffpy/pdfgui/gui/errorwrapper.py | 7 +- src/diffpy/pdfgui/gui/extendedplotframe.py | 10 ++- src/diffpy/pdfgui/gui/fittree.py | 10 ++- src/diffpy/pdfgui/gui/mainframe.py | 35 +++++--- src/diffpy/pdfgui/gui/pdfguiglobals.py | 4 +- src/diffpy/pdfgui/gui/phaseconfigurepanel.py | 6 +- .../pdfgui/gui/phaseconstraintspanel.py | 3 +- src/diffpy/pdfgui/gui/plotpanel.py | 4 +- src/diffpy/pdfgui/gui/resultspanel.py | 3 +- .../pdfgui/gui/wxextensions/listctrls.py | 17 ++-- .../pdfgui/gui/wxextensions/paneldialog.py | 4 +- src/diffpy/pdfgui/tui.py | 3 +- src/diffpy/pdfgui/utils.py | 12 +-- 33 files changed, 235 insertions(+), 182 deletions(-) diff --git a/doc/source/manual_resources/tui_mno_bond_lengths.py b/doc/source/manual_resources/tui_mno_bond_lengths.py index febd0b51..a1d1f679 100755 --- a/doc/source/manual_resources/tui_mno_bond_lengths.py +++ b/doc/source/manual_resources/tui_mno_bond_lengths.py @@ -1,6 +1,7 @@ #!/usr/bin/env python -"""Extract the shortest Mn-O bond lengths from all fits in PDFgui project. +"""Extract the shortest Mn-O bond lengths from all fits in PDFgui +project. This script loops through all refined phases in PDFgui project and calculates their shortest Mn-O bond lengths using diffpy.pdffit2 diff --git a/pyproject.toml b/pyproject.toml index bcb25506..cd6baea4 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -84,4 +84,4 @@ exclude = ''' [tool.docformatter] recursive = true wrap-summaries = 72 -wrap-descriptions = 72 \ No newline at end of file +wrap-descriptions = 72 diff --git a/src/diffpy/pdfgui/applications/pdfgui.py b/src/diffpy/pdfgui/applications/pdfgui.py index 99b5e734..cb6166a2 100755 --- a/src/diffpy/pdfgui/applications/pdfgui.py +++ b/src/diffpy/pdfgui/applications/pdfgui.py @@ -54,9 +54,9 @@ def version(): def processArguments(argv1): - """Process command line arguments and store results in pdfguiglobals. This - method updates cmdopts, cmdargs and dbopts attributes in the pdfguiglobals - module. + """Process command line arguments and store results in + pdfguiglobals. This method updates cmdopts, cmdargs and dbopts + attributes in the pdfguiglobals module. argv1 -- list of command line arguments excluding the executable diff --git a/src/diffpy/pdfgui/control/calculation.py b/src/diffpy/pdfgui/control/calculation.py index 28be348e..c8e86a44 100644 --- a/src/diffpy/pdfgui/control/calculation.py +++ b/src/diffpy/pdfgui/control/calculation.py @@ -12,7 +12,8 @@ # See LICENSE.txt for license information. # ############################################################################## -"""Class Calculation for performing PDF simulation from model structure.""" +"""Class Calculation for performing PDF simulation from model +structure.""" import copy import math @@ -76,8 +77,8 @@ def _getStrId(self): return "c_" + self.name def setRGrid(self, rmin=None, rstep=None, rmax=None): - """Change specified r-grid parameters (rmin, rstep, rmax). Adjust rmax - for integer number of steps. + """Change specified r-grid parameters (rmin, rstep, rmax). + Adjust rmax for integer number of steps. rmin -- new low rcalc boundary rstep -- new r-grid step diff --git a/src/diffpy/pdfgui/control/constraint.py b/src/diffpy/pdfgui/control/constraint.py index 2dd2ce12..54a5daa4 100644 --- a/src/diffpy/pdfgui/control/constraint.py +++ b/src/diffpy/pdfgui/control/constraint.py @@ -12,8 +12,8 @@ # See LICENSE.txt for license information. # ############################################################################## -"""Class Constraint for storage of a single constraint equation constraints -will be stored in { variable : constraint } dictionary.""" +"""Class Constraint for storage of a single constraint equation +constraints will be stored in { variable : constraint } dictionary.""" import math import re @@ -67,8 +67,8 @@ def evalFormula(self, parvalues): return result def lambdaFormula(self): - """Build lambda function from constraint formula. Lambda function - expects dictionary argument. + """Build lambda function from constraint formula. Lambda + function expects dictionary argument. returns lambda function """ diff --git a/src/diffpy/pdfgui/control/controlerrors.py b/src/diffpy/pdfgui/control/controlerrors.py index 84e2ba4c..b7fd47d3 100644 --- a/src/diffpy/pdfgui/control/controlerrors.py +++ b/src/diffpy/pdfgui/control/controlerrors.py @@ -42,7 +42,8 @@ class ControlFileError(ControlError): class ControlKeyError(ControlError): - """PDFGuiControl exception class -- requested object can't be found.""" + """PDFGuiControl exception class -- requested object can't be + found.""" pass @@ -66,7 +67,8 @@ class ControlStatusError(ControlError): class ControlRuntimeError(ControlError): - """PDFGuiControl exception class -- various irrecoverable runtime error.""" + """PDFGuiControl exception class -- various irrecoverable runtime + error.""" pass @@ -85,8 +87,8 @@ class ControlSyntaxError(ControlError): class TempControlSelectError(ControlError): - """Temporary define this error to identify the select-control error in - python3.""" + """Temporary define this error to identify the select-control error + in python3.""" pass diff --git a/src/diffpy/pdfgui/control/fitdataset.py b/src/diffpy/pdfgui/control/fitdataset.py index 11c490d7..a9147658 100644 --- a/src/diffpy/pdfgui/control/fitdataset.py +++ b/src/diffpy/pdfgui/control/fitdataset.py @@ -26,8 +26,8 @@ class FitDataSet(PDFDataSet): - """FitDataSet stores experimental and calculated PDF data and related - fitting parameters. Inherited from PDFDataSet. + """FitDataSet stores experimental and calculated PDF data and + related fitting parameters. Inherited from PDFDataSet. Data members (in addition to those in PDFDataSet): @@ -204,8 +204,8 @@ def read(self, filename): return self.readObs(filename) def _updateRcalcRange(self): - """Helper method for updating fitrmin, fitrmax and fitrstep just after - reading observed values. + """Helper method for updating fitrmin, fitrmax and fitrstep just + after reading observed values. No return value. """ @@ -243,7 +243,8 @@ def readObsStr(self, datastring): return self def write(self, filename): - """Same as writeCalc(). Use writeObs() to save experimental PDF data. + """Same as writeCalc(). Use writeObs() to save experimental PDF + data. filename -- name of file to write to @@ -266,7 +267,8 @@ def writeCalc(self, filename): return def writeStr(self): - """Same as writeCalcStr. Use writeObsStr() for experimental PDF. + """Same as writeCalcStr. Use writeObsStr() for experimental + PDF. Return data string. """ @@ -377,9 +379,9 @@ def writeResampledObsStr(self): return s def findParameters(self): - """Obtain dictionary of parameters used by self.constraints. The keys - of returned dictionary are integer parameter indices, and their values - Parameter instances, with guessed initial values. + """Obtain dictionary of parameters used by self.constraints. The + keys of returned dictionary are integer parameter indices, and + their values Parameter instances, with guessed initial values. returns dictionary of indices and Parameter instances """ @@ -527,9 +529,9 @@ def save(self, z, subpath): # interface for data sampling def getFitSamplingType(self): - """Description of r-sampling used in the fit. This method compares - self.fitrstep with r-sampling in the observed data and with Nyquist r - step. + """Description of r-sampling used in the fit. This method + compares self.fitrstep with r-sampling in the observed data and + with Nyquist r step. Return a string, possible values are "data", "Nyquist" or "custom". @@ -568,7 +570,8 @@ def setFitSamplingType(self, tp, value=None): return def getObsSampling(self): - """Return the average r-step used in robs or zero when not defined.""" + """Return the average r-step used in robs or zero when not + defined.""" n = len(self.robs) if n > 1: rv = (self.robs[-1] - self.robs[0]) / (n - 1.0) @@ -577,7 +580,8 @@ def getObsSampling(self): return rv def getNyquistSampling(self): - """Return r-step corresponding to Nyquist sampling at the qmax value. + """Return r-step corresponding to Nyquist sampling at the qmax + value. When qmax is zero, return r-step in the observed data. """ @@ -590,9 +594,9 @@ def getNyquistSampling(self): # Property Attributes def _updateRcalcSampling(self): - """Helper method for resampling rcalc and interpolating related data. - This method interpolates Gcalc, dGcalc, Gtrunc, dGtrunc, crw to new r - grid. + """Helper method for resampling rcalc and interpolating related + data. This method interpolates Gcalc, dGcalc, Gtrunc, dGtrunc, + crw to new r grid. No return value. """ @@ -815,8 +819,8 @@ def _linear_interpolation(x0, y0, x1, youtleft, youtright): def grid_interpolation(x0, y0, x1, left=None, right=None, tp=None): - """Interpolate values from one grid onto another using either linear or - Whittaker–Shannon interpolation. + """Interpolate values from one grid onto another using either linear + or Whittaker–Shannon interpolation. Parameters ---------- diff --git a/src/diffpy/pdfgui/control/fitstructure.py b/src/diffpy/pdfgui/control/fitstructure.py index e31372cc..d4141c56 100644 --- a/src/diffpy/pdfgui/control/fitstructure.py +++ b/src/diffpy/pdfgui/control/fitstructure.py @@ -78,8 +78,8 @@ def __init__(self, name, *args, **kwargs): return def _update_custom_spacegroup(self, parser): - """Helper method for read() and readStr(), which takes care of setting - custom_spacegroup after successful reading. + """Helper method for read() and readStr(), which takes care of + setting custom_spacegroup after successful reading. parser -- instance of StructureParser used in reading. @@ -99,9 +99,9 @@ def _update_custom_spacegroup(self, parser): return def read(self, filename, format="auto"): - """Load structure from a file, raise ControlFileError for invalid or - unknown structure format. Overloads PDFStructure.read() to handle - custom_spacegroup attribute. + """Load structure from a file, raise ControlFileError for + invalid or unknown structure format. Overloads + PDFStructure.read() to handle custom_spacegroup attribute. filename -- file to be loaded format -- structure format such as 'pdffit', 'pdb', 'xyz'. When @@ -119,7 +119,8 @@ def read(self, filename, format="auto"): return p def readStr(self, s, format="auto"): - """Same as PDFStructure.readStr, but handle the custom_spacegroup data. + """Same as PDFStructure.readStr, but handle the + custom_spacegroup data. Return instance of StructureParser used to load the data. See Structure.readStr() for more info. @@ -169,9 +170,9 @@ def obtainRefined(self, server, iphase): return def findParameters(self): - """Obtain dictionary of parameters used by self.constraints. The keys - of returned dictionary are integer parameter indices, and the values - are Parameter instances, with guessed initial values. + """Obtain dictionary of parameters used by self.constraints. The + keys of returned dictionary are integer parameter indices, and + the values are Parameter instances, with guessed initial values. returns dictionary of indices and Parameter instances """ @@ -244,9 +245,9 @@ def _popAtomConstraints(self): return rv def _restoreAtomConstraints(self, acd): - """Restore self.constraints from atom constraints dictionary. This is - useful for getting correct atom indices into refvar strings. See also - _popAtomConstraints() + """Restore self.constraints from atom constraints dictionary. + This is useful for getting correct atom indices into refvar + strings. See also _popAtomConstraints() acd -- dictionary obtained from _popAtomConstraints() """ @@ -262,7 +263,8 @@ def _restoreAtomConstraints(self, acd): return def insertAtoms(self, index, atomlist): - """Insert list of atoms before index and adjust self.constraints. + """Insert list of atoms before index and adjust + self.constraints. index -- position in the initial structure, atoms are appended when larger than len(self.initial). @@ -295,8 +297,8 @@ def expandSuperCell(self, mno): """Perform supercell expansion for this structure and adjust constraints for positions and lattice parameters. New lattice parameters are multiplied and fractional coordinates divided by - corresponding multiplier. New atoms are grouped with their source in - the original cell. + corresponding multiplier. New atoms are grouped with their + source in the original cell. mno -- tuple or list of three positive integer cell multipliers along the a, b, c axis @@ -369,8 +371,8 @@ def isSpaceGroupPossible(self, spacegroup): return isSpaceGroupLatPar(spacegroup, *self.initial.lattice.abcABG()) def getSpaceGroupList(self): - """Return a list of SpaceGroup instances sorted by International Tables - number. + """Return a list of SpaceGroup instances sorted by International + Tables number. When custom_spacegroup is defined, the list starts with custom_spacegroup. @@ -394,8 +396,9 @@ def getSpaceGroupList(self): return sglist def getSpaceGroup(self, sgname): - """Find space group in getSpaceGroupList() by short_name or number. - sgname can be non-standard in case of CIF file defined space group. + """Find space group in getSpaceGroupList() by short_name or + number. sgname can be non-standard in case of CIF file defined + space group. Return instance of SpaceGroup. Raise ValueError if sgname cannot be found or when it is not present in getSpaceGroupList(). @@ -414,11 +417,11 @@ def getSpaceGroup(self, sgname): return sgfound def expandAsymmetricUnit(self, spacegroup, indices, sgoffset=[0, 0, 0]): - """Perform symmetry expansion for atoms at given indices. Temperature - factors may be corrected to reflect the symmetry. All constraints for - expanded atoms are erased with the exception of the occupancy("occ". - Constraints of unaffected atoms are adjusted for new positions - self.initial. + """Perform symmetry expansion for atoms at given indices. + Temperature factors may be corrected to reflect the symmetry. + All constraints for expanded atoms are erased with the exception + of the occupancy("occ". Constraints of unaffected atoms are + adjusted for new positions self.initial. spacegroup -- instance of SpaceGroup from diffpy.structure indices -- list of integer indices of atoms to be expanded @@ -462,10 +465,11 @@ def expandAsymmetricUnit(self, spacegroup, indices, sgoffset=[0, 0, 0]): return def applySymmetryConstraints(self, spacegroup, indices, posflag, Uijflag, sgoffset=[0, 0, 0]): - """Generate symmetry constraints for positions and thermal factors. - Both positions and thermal factors may get corrected to reflect space - group symmetry. Old positional and thermal constraints get erased. New - parameter indices start at fist decade after the last used parameter. + """Generate symmetry constraints for positions and thermal + factors. Both positions and thermal factors may get corrected to + reflect space group symmetry. Old positional and thermal + constraints get erased. New parameter indices start at fist + decade after the last used parameter. spacegroup -- instance of SpaceGroup from diffpy.structure indices -- list of integer indices of atoms to be expanded @@ -539,9 +543,9 @@ def applySymmetryConstraints(self, spacegroup, indices, posflag, Uijflag, sgoffs return def setSelectedPairs(self, s): - """Set the value of selected_pairs to s, raise ControlValueError when s - has invalid syntax. The selected_pairs is a comma separated list of - words formatted as. + """Set the value of selected_pairs to s, raise ControlValueError + when s has invalid syntax. The selected_pairs is a comma + separated list of words formatted as. [!]{element|indexOrRange|all}-[!]{element|indexOrRange|all} @@ -570,9 +574,10 @@ def getSelectedPairs(self): return self.selected_pairs def getPairSelectionFlags(self, s=None): - """Translate string s to a list of allowed values for first and second - pair index. Raise ControlValueError for invalid syntax of s. See - setSelectedPairs() docstring for a definition of pair selection syntax. + """Translate string s to a list of allowed values for first and + second pair index. Raise ControlValueError for invalid syntax + of s. See setSelectedPairs() docstring for a definition of pair + selection syntax. s -- string describing selected pairs (default: self.selected_pairs) @@ -628,7 +633,8 @@ def applyPairSelection(self, server, phaseidx): return def getSelectedIndices(self, s): - """Indices of the atoms that match the specified selection string. + """Indices of the atoms that match the specified selection + string. s -- selection string consisting of one or more atom selection words formatted as [!]{element|indexOrRange|all} @@ -655,7 +661,8 @@ def getSelectedIndices(self, s): _rxatomselection = None def _parseAtomSelectionString(self, s): - """Process string that describes a set of atoms in the structure. + """Process string that describes a set of atoms in the + structure. s -- selection string formatted as [!]{element|indexOrRange|all} "!" negates the selection, indexOrRange can be 1, 1:4, @@ -847,11 +854,11 @@ def getData(self, name, step=-1): def _makeParNames(sympars, parzeroindex): - """Return a tuple of (symbols, parvalues), where symbols is a list of - unique PDFFit parameter strings in "@%i" format and parvalues is a - dictionary of parameter indices and their values. The symbols have indices - 10n + (1, 2, 3) when referring to x, y, z, or 10n + (4, 5, 6, 7, 8, 9) when - referring to Uij. + """Return a tuple of (symbols, parvalues), where symbols is a list + of unique PDFFit parameter strings in "@%i" format and parvalues is + a dictionary of parameter indices and their values. The symbols have + indices 10n + (1, 2, 3) when referring to x, y, z, or 10n + (4, 5, + 6, 7, 8, 9) when referring to Uij. sympars -- pospars or Upars attribute of a SymmetryConstraints object Must be a sequence of symbols and values. diff --git a/src/diffpy/pdfgui/control/fitting.py b/src/diffpy/pdfgui/control/fitting.py index c33a6b8b..d6b7dc6a 100644 --- a/src/diffpy/pdfgui/control/fitting.py +++ b/src/diffpy/pdfgui/control/fitting.py @@ -27,7 +27,8 @@ def getEngineExceptions(): - """Return a tuple of possible exceptions from diffpy.pdffit2.pdffit2.""" + """Return a tuple of possible exceptions from + diffpy.pdffit2.pdffit2.""" from diffpy.pdffit2.pdffit2 import ( calculationError, constraintError, @@ -278,7 +279,8 @@ def updateParameters(self): return self.parameters def applyParameters(self): - """Evaluate all constrained variables using current parameters.""" + """Evaluate all constrained variables using current + parameters.""" for struc in self.strucs: struc.applyParameters(self.parameters) for dataset in self.datasets: @@ -446,9 +448,9 @@ def _configureBondCalculation(self, struc): return def outputBondAngle(self, struc, i, j, k): - """Output bond angle defined by atoms i, j, k. The angle is calculated - using the shortest lengths ji and jk with respect to periodic boundary - conditions. + """Output bond angle defined by atoms i, j, k. The angle is + calculated using the shortest lengths ji and jk with respect to + periodic boundary conditions. struc -- instance of PDFStructure i, j, k -- atom indices starting at 1 @@ -586,8 +588,8 @@ def close(self, force=False): self.thread.join() def buildNameDict(self): - """Build up a data name dictionary, which will map data name to a - unique index. + """Build up a data name dictionary, which will map data name to + a unique index. The private dataNameDict has such structure: { 'd_data1':{'Gobs':12, 'Gcalc':11, ....}, @@ -636,8 +638,8 @@ def buildNameDict(self): self.dataNameDict = dataNameDict def appendStep(self, source): - """After a refinement step is done, append all data from self to the - historical storage, i.e., self.snapshots. + """After a refinement step is done, append all data from self to + the historical storage, i.e., self.snapshots. source -- where to get the fitted data, in deed it's a PdfFit2 instance """ diff --git a/src/diffpy/pdfgui/control/organizer.py b/src/diffpy/pdfgui/control/organizer.py index cb0787b4..adadf6cd 100644 --- a/src/diffpy/pdfgui/control/organizer.py +++ b/src/diffpy/pdfgui/control/organizer.py @@ -30,8 +30,8 @@ def spd_constrained(ds): class Organizer(PDFComponent): - """Base class for Fitting. It holds separate lists of datasets, strucs and - calculations. + """Base class for Fitting. It holds separate lists of datasets, + strucs and calculations. datasets: dataset list strucs: structure list @@ -240,7 +240,8 @@ def organization(self): return org def __forward_spdiameter(self): - """Copy spdiameter value loaded from fit or calculation to phase. + """Copy spdiameter value loaded from fit or calculation to + phase. This method takes care of loading old PDFgui projects where spdiameter belonged to FitDataSet or Calculation classes. It diff --git a/src/diffpy/pdfgui/control/parameter.py b/src/diffpy/pdfgui/control/parameter.py index a4410ee4..b366c856 100644 --- a/src/diffpy/pdfgui/control/parameter.py +++ b/src/diffpy/pdfgui/control/parameter.py @@ -25,8 +25,9 @@ class Parameter: """Parameter is class for value and properties of refined parameter. - Because the initial value of Parameter may come from another Fitting, it is - accessed by setInitial(), initialStr() and initialValue() methods. + Because the initial value of Parameter may come from another + Fitting, it is accessed by setInitial(), initialStr() and + initialValue() methods. Data members: idx -- integer identifier of this parameter in PdfFit @@ -58,7 +59,8 @@ def __init__(self, idx, initial=0.0): return def setInitial(self, initial): - """Set initial value to float or refined value from another Fitting. + """Set initial value to float or refined value from another + Fitting. initial -- initial value, it can be something convertible to float, Fitting reference or string in "=fitname" or @@ -150,9 +152,10 @@ def __getLinkedValue(self): return value def __findLinkedFitting(self): - """Private search for linked Fitting by name and by representation. - Should be called only when initial value is linked to another Fitting. - Updates self.__initial and self.__fitrepr. + """Private search for linked Fitting by name and by + representation. Should be called only when initial value is + linked to another Fitting. Updates self.__initial and + self.__fitrepr. returns reference to Fitting when found or None """ diff --git a/src/diffpy/pdfgui/control/pdfdataset.py b/src/diffpy/pdfgui/control/pdfdataset.py index 1027e067..34b6efba 100644 --- a/src/diffpy/pdfgui/control/pdfdataset.py +++ b/src/diffpy/pdfgui/control/pdfdataset.py @@ -116,8 +116,8 @@ def setvar(self, var, value): return def getvar(self, var): - """Obtain value corresponding to PdfFit dataset variable. Used by - findParameters(). + """Obtain value corresponding to PdfFit dataset variable. Used + by findParameters(). var -- string representation of dataset PdfFit variable. Possible values: qdamp, qbroad, dscale diff --git a/src/diffpy/pdfgui/control/pdfguicontrol.py b/src/diffpy/pdfgui/control/pdfguicontrol.py index d1eb4d6b..695a15ac 100644 --- a/src/diffpy/pdfgui/control/pdfguicontrol.py +++ b/src/diffpy/pdfgui/control/pdfguicontrol.py @@ -34,8 +34,8 @@ class PDFGuiControl: - """PDFGuiControl holds all the data GUI needs to access or change It has a - container of Calculation and Fitting instances. + """PDFGuiControl holds all the data GUI needs to access or change It + has a container of Calculation and Fitting instances. Each Calculation and Fitting has a unique name. """ @@ -274,7 +274,8 @@ def __findOwner(self, ID): raise ControlTypeError("Object %s doesn't exit in the list" % ID.name) def rename(self, ID, new_name): - """Rename Fitting, Calculation, Dataset or Structure identified by ID. + """Rename Fitting, Calculation, Dataset or Structure identified + by ID. ID: reference to the object to be renamed new_name: new name to be given to the object @@ -283,7 +284,8 @@ def rename(self, ID, new_name): container.rename(ID, new_name) def remove(self, ID): - """Remove Fitting, Calculation, Dataset or Structure identified by ID. + """Remove Fitting, Calculation, Dataset or Structure identified + by ID. ID: reference to the object to be removed return: removed object @@ -311,8 +313,8 @@ def copy(self, src): return newObject def paste(self, dup, target=None, new_name=None, position=None): - """Paste copied object to target under new_name, the default new_name - will be name of src. + """Paste copied object to target under new_name, the default + new_name will be name of src. dup -- reference to the copied object target -- target object where the copy should be inserted @@ -532,7 +534,8 @@ def getEngineOutput(self): def pdfguicontrol(*args, **kwargs): - """This function will return the single instance of class PDFGuiControl.""" + """This function will return the single instance of class + PDFGuiControl.""" global _pdfguicontrol if _pdfguicontrol is None: _pdfguicontrol = PDFGuiControl(*args, **kwargs) @@ -555,8 +558,8 @@ def _find_global(moduleName, clsName): class CtrlUnpickler: - """Occasionally the project file may be generated on a platform where - PYTHONPATH is not correctly set up. + """Occasionally the project file may be generated on a platform + where PYTHONPATH is not correctly set up. CtrlUnpickler will transform the module path in the project file to be relative to diffpy so that it can be safely loaded. Only diff --git a/src/diffpy/pdfgui/control/pdflist.py b/src/diffpy/pdfgui/control/pdflist.py index 71bf3e4f..344c1155 100644 --- a/src/diffpy/pdfgui/control/pdflist.py +++ b/src/diffpy/pdfgui/control/pdflist.py @@ -17,8 +17,8 @@ class PDFList(list): - """List class of PDFComponent, which can be accessed through index or a - name string.""" + """List class of PDFComponent, which can be accessed through index + or a name string.""" def __init__(self, *args): """Initialize. diff --git a/src/diffpy/pdfgui/control/pdfstructure.py b/src/diffpy/pdfgui/control/pdfstructure.py index 881e17b2..6dd095ff 100644 --- a/src/diffpy/pdfgui/control/pdfstructure.py +++ b/src/diffpy/pdfgui/control/pdfstructure.py @@ -22,8 +22,8 @@ class PDFStructure(PDFComponent, PDFFitStructure): - """PDFStructure contains structure information, which can be used for 3D - rendering as well as structure refinement.""" + """PDFStructure contains structure information, which can be used + for 3D rendering as well as structure refinement.""" def __init__(self, name, *args, **kwargs): """Initialize PDFStructure. @@ -36,8 +36,8 @@ def __init__(self, name, *args, **kwargs): return def read(self, filename, format="auto"): - """Load structure from a file, raise ControlFileError for invalid or - unknown structure format. + """Load structure from a file, raise ControlFileError for + invalid or unknown structure format. filename -- file to be loaded format -- structure format such as 'pdffit', 'pdb', 'xyz'. When @@ -76,8 +76,9 @@ def copy(self, other=None): _allowed_pdffit_vars = dict.fromkeys(("spdiameter", "stepcut", "delta1", "delta2", "sratio", "rcut")) def setvar(self, var, value): - """Assign to data member using PdfFit-style variable This can be used - when applying constraint equations with particular parameter values. + """Assign to data member using PdfFit-style variable This can be + used when applying constraint equations with particular + parameter values. var -- string representation of PdfFit variable. Possible values: pscale, spdiameter, stepcut, delta1, delta2, sratio, rcut, @@ -128,8 +129,9 @@ def setvar(self, var, value): return def getvar(self, var): - """Obtain value corresponding to PdfFit phase variable var This can be - used when guessing Parameter values from constraints dictionary. + """Obtain value corresponding to PdfFit phase variable var This + can be used when guessing Parameter values from constraints + dictionary. var -- string representation of PdfFit variable. Possible values: pscale, spdiameter, stepcut, delta1, delta2, sratio, rcut, diff --git a/src/diffpy/pdfgui/control/structureviewer.py b/src/diffpy/pdfgui/control/structureviewer.py index 128a2d8f..ad46d5f2 100644 --- a/src/diffpy/pdfgui/control/structureviewer.py +++ b/src/diffpy/pdfgui/control/structureviewer.py @@ -25,7 +25,8 @@ def getStructureViewer(): - """Factory returning singleton instance of the StructureViewer class.""" + """Factory returning singleton instance of the StructureViewer + class.""" global _struviewer if _struviewer is None: _struviewer = StructureViewer() @@ -36,10 +37,11 @@ def getStructureViewer(): class StructureViewer(object): - """Class for plotting structure in general structure viewer. It takes care - of creating temporary structure file in a desired format and launching - structure viewer as a background process. The temporary files are removed - when StructureViewer instance goes out of scope. + """Class for plotting structure in general structure viewer. It + takes care of creating temporary structure file in a desired format + and launching structure viewer as a background process. The + temporary files are removed when StructureViewer instance goes out + of scope. Data attributes: @@ -59,9 +61,9 @@ class StructureViewer(object): """ def __init__(self, executable=None, argstr=None, fileformat=None): - """Create StructureViewer instance. All arguments are optional, they - override defaults described in class docstring. The configuration can - be changed later using setConfig method. + """Create StructureViewer instance. All arguments are optional, + they override defaults described in class docstring. The + configuration can be changed later using setConfig method. executable -- path to the structure viewer executable argstr -- argument string for the viewer program, it can use @@ -97,7 +99,8 @@ def getConfig(self): return rv def setConfig(self, cfg): - """Configure StructureViewer instance using values in a dictionary. + """Configure StructureViewer instance using values in a + dictionary. cfg -- configuration dictionary, with the same keys as returned by getConfig(). Any other keys are ignored. @@ -119,7 +122,8 @@ def getFileFormats(): getFileFormats = staticmethod(getFileFormats) def plot(self, stru): - """Launch new structure viewer and open a temporary copy of stru. + """Launch new structure viewer and open a temporary copy of + stru. stru -- instance of Structure class from diffpy.structure diff --git a/src/diffpy/pdfgui/gui/datasetconfigurepanel.py b/src/diffpy/pdfgui/gui/datasetconfigurepanel.py index cf32dfb6..55c693a3 100644 --- a/src/diffpy/pdfgui/gui/datasetconfigurepanel.py +++ b/src/diffpy/pdfgui/gui/datasetconfigurepanel.py @@ -337,7 +337,8 @@ def setConfigurationData(self): return def restrictConstrainedParameters(self): - """Set 'read-only' boxes that correspond to constrained parameters.""" + """Set 'read-only' boxes that correspond to constrained + parameters.""" if not self.configuration: return diff --git a/src/diffpy/pdfgui/gui/datasetconstraintpanel.py b/src/diffpy/pdfgui/gui/datasetconstraintpanel.py index 267f4664..c585b579 100644 --- a/src/diffpy/pdfgui/gui/datasetconstraintpanel.py +++ b/src/diffpy/pdfgui/gui/datasetconstraintpanel.py @@ -145,7 +145,8 @@ def processFormula(self, value, parname): # EVENT CODE ############################################################# def onSetFocus(self, event): - """Saves a TextCtrl value, to be compared in onKillFocus later.""" + """Saves a TextCtrl value, to be compared in onKillFocus + later.""" self._focusedText = event.GetEventObject().GetValue() event.Skip() return diff --git a/src/diffpy/pdfgui/gui/datasetpanel.py b/src/diffpy/pdfgui/gui/datasetpanel.py index f64cee9e..d49fcf7d 100644 --- a/src/diffpy/pdfgui/gui/datasetpanel.py +++ b/src/diffpy/pdfgui/gui/datasetpanel.py @@ -96,7 +96,8 @@ def refresh(self): return def refreshSelectedPage(self): - """Refresh the panel corresponding to the currently selected page.""" + """Refresh the panel corresponding to the currently selected + page.""" # self.configurePanel.refresh() # self.constraintPanel.refresh() # self.resultsPanel.refresh() diff --git a/src/diffpy/pdfgui/gui/debugoptions.py b/src/diffpy/pdfgui/gui/debugoptions.py index 167d868b..3b5af79e 100644 --- a/src/diffpy/pdfgui/gui/debugoptions.py +++ b/src/diffpy/pdfgui/gui/debugoptions.py @@ -20,9 +20,9 @@ class DebugOptions: - """DebugOptions is a place to store various debugging options. There should - be just one instance defined in pdfguiglobals module. It would be nice to - have a simple way of setting them on command line. + """DebugOptions is a place to store various debugging options. There + should be just one instance defined in pdfguiglobals module. It + would be nice to have a simple way of setting them on command line. Options in short and long forms: noed, noerrordialog -- [False], disable exceptions catching and @@ -59,8 +59,8 @@ def __setattr__(self, name, value): return def __getattr__(self, name): - """Resolve values of short options. This is called only when normal - lookup fails. + """Resolve values of short options. This is called only when + normal lookup fails. returns value of short debug option """ diff --git a/src/diffpy/pdfgui/gui/errorwrapper.py b/src/diffpy/pdfgui/gui/errorwrapper.py index 862849ae..78e0f1cb 100644 --- a/src/diffpy/pdfgui/gui/errorwrapper.py +++ b/src/diffpy/pdfgui/gui/errorwrapper.py @@ -12,8 +12,8 @@ # See LICENSE.txt for license information. # ############################################################################## -"""This module contains a function wrapper and an object wrapper that catch -control errors and shows them in an error report dialog. +"""This module contains a function wrapper and an object wrapper that +catch control errors and shows them in an error report dialog. This is used by PDFPanel and MainFrame. """ @@ -103,7 +103,8 @@ def _f(*args, **kwargs): def catchObjectErrors(obj, exclude=None): - """Wrap all functions of an object so that the exceptions are caught. + """Wrap all functions of an object so that the exceptions are + caught. obj -- Object containing the function. It is assumed that the object has an attribute named 'mainFrame', which is a reference to the MainFrame diff --git a/src/diffpy/pdfgui/gui/extendedplotframe.py b/src/diffpy/pdfgui/gui/extendedplotframe.py index 4cb32cce..9e41fd5e 100644 --- a/src/diffpy/pdfgui/gui/extendedplotframe.py +++ b/src/diffpy/pdfgui/gui/extendedplotframe.py @@ -224,7 +224,8 @@ def removeCurve(self, curveRef): self.__updateViewLimits() def __updateViewLimits(self): - """Adjust the subplot range in order to show all curves correctly.""" + """Adjust the subplot range in order to show all curves + correctly.""" # NOTE: # we need to adjust view limits by ourselves because Matplotlib can't # set the legend nicely when there are multiple curves in the plot. @@ -252,8 +253,8 @@ def __updateViewLimits(self): self.subplot.set_ylim(ymin, ymax) def __translateStyles(self, style): - """Private function to translate general probabilities to Matplotlib - specific ones. + """Private function to translate general probabilities to + Matplotlib specific ones. style -- general curve style dictionary (defined in demoplot) """ @@ -351,7 +352,8 @@ def clear(self): def legendBoxProperties(): - """Legend properties dictionary with keys consistent with MPL version. + """Legend properties dictionary with keys consistent with MPL + version. The argument names have changed in matplotlib 0.98.5. Old arguments do not work with later versions of matplotlib. diff --git a/src/diffpy/pdfgui/gui/fittree.py b/src/diffpy/pdfgui/gui/fittree.py index 1416db92..fd6b5590 100644 --- a/src/diffpy/pdfgui/gui/fittree.py +++ b/src/diffpy/pdfgui/gui/fittree.py @@ -139,7 +139,8 @@ def GetSiblings(self, node): return ids def GetAllType(self, node): - """Get the id of each item in the tree of the same type as node.""" + """Get the id of each item in the tree of the same type as + node.""" nodetype = self.GetNodeType(node) fits = self.GetChildren(self.root) if nodetype == "fit": @@ -617,7 +618,8 @@ def GetClipboard(self): return cdata def PasteBranch(self, entrypoint=None): - """Paste the branch from the clipboard into tree at the given node. + """Paste the branch from the clipboard into tree at the given + node. A certain type of branch can only be copied to specific places. @@ -915,8 +917,8 @@ def __init__(self, *args): # Utility functions def incrementName(name, namelist, start=1): - """Increment the name by assigning the lowest number to the end such that - the name does not appear in the namelist.""" + """Increment the name by assigning the lowest number to the end such + that the name does not appear in the namelist.""" newname = name match = r"\d+$" counter = start diff --git a/src/diffpy/pdfgui/gui/mainframe.py b/src/diffpy/pdfgui/gui/mainframe.py index 79804b06..ab2acbd4 100644 --- a/src/diffpy/pdfgui/gui/mainframe.py +++ b/src/diffpy/pdfgui/gui/mainframe.py @@ -66,14 +66,15 @@ class MainFrame(wx.Frame): - """The left pane is a FitTree (from fittree.py), the right is a dynamic - panel, accessed via the data member rightPanel, which can hold one of any - number of panels. The panels that can appear in the right pane must be - derived from PDFPanel (in pdfpanel.py) and are defined in the dynamicPanels - dictionary, which is defined in __customProperties. A panel is placed in - the right pane by passing its dynamicPanels dictionary key to the - switchRightPanel method. This method takes care of displaying the panel, - giving the data it needs, and calling its refresh() method. + """The left pane is a FitTree (from fittree.py), the right is a + dynamic panel, accessed via the data member rightPanel, which can + hold one of any number of panels. The panels that can appear in the + right pane must be derived from PDFPanel (in pdfpanel.py) and are + defined in the dynamicPanels dictionary, which is defined in + __customProperties. A panel is placed in the right pane by passing + its dynamicPanels dictionary key to the switchRightPanel method. + This method takes care of displaying the panel, giving the data it + needs, and calling its refresh() method. ** NODE TYPES ** The FitTree is essential to the functionality of the Gui. @@ -225,7 +226,8 @@ def __cmdLineLoad(self): return def __defineLocalIds(self): - """Several user functions are duplicated many times throughout the gui. + """Several user functions are duplicated many times throughout + the gui. This occurs mostly between the main menu, the right-click menu, and the many buttons in the gui. This method defines local Ids @@ -1092,7 +1094,8 @@ def checkForSave(self): return code def updateTitle(self): - """Update the title according to the name of the current file.""" + """Update the title according to the name of the current + file.""" shorttitle = os.path.basename(self.fullpath) udirnamed = "~" + os.path.sep udir = os.path.expanduser(udirnamed) @@ -1497,7 +1500,8 @@ def needsSave(self, altered=True): return def disableSharedMenuItems(self, menu): - """Disable some menu items based upon what is selected in the tree. + """Disable some menu items based upon what is selected in the + tree. menu -- The menu which to apply the changes. @@ -1772,7 +1776,8 @@ def onNewFit(self, event): return def onCopy(self, event): - """Copy the subtree of the current selected item into the clipboard.""" + """Copy the subtree of the current selected item into the + clipboard.""" selections = self.treeCtrlMain.GetSelections() if len(selections) == 1: self.treeCtrlMain.CopyBranch(selections[0]) @@ -1916,7 +1921,8 @@ def onDelete(self, event): # Main menu items def onRun(self, event): - """Run the selected fits/calculations and disable their tree entries. + """Run the selected fits/calculations and disable their tree + entries. This also runs calculations that are children of a running fit. """ @@ -2532,7 +2538,8 @@ def onDocumentation(self, event): # MISC INTERACTION ITEMS def showMessage(self, info, title="PDF Control Error"): - """ShowMessage(self, info) --> tell user about an exception and so on. + """ShowMessage(self, info) --> tell user about an exception and + so on. title -- window title info -- message diff --git a/src/diffpy/pdfgui/gui/pdfguiglobals.py b/src/diffpy/pdfgui/gui/pdfguiglobals.py index cae1fa74..5580dca5 100644 --- a/src/diffpy/pdfgui/gui/pdfguiglobals.py +++ b/src/diffpy/pdfgui/gui/pdfguiglobals.py @@ -62,8 +62,8 @@ def iconpath(iconfilename): - """Full path to the icon file in pdfgui installation. This function should - be used whenever GUI needs access to custom icons. + """Full path to the icon file in pdfgui installation. This function + should be used whenever GUI needs access to custom icons. iconfilename -- icon file name without any path diff --git a/src/diffpy/pdfgui/gui/phaseconfigurepanel.py b/src/diffpy/pdfgui/gui/phaseconfigurepanel.py index 96281d5f..db269589 100644 --- a/src/diffpy/pdfgui/gui/phaseconfigurepanel.py +++ b/src/diffpy/pdfgui/gui/phaseconfigurepanel.py @@ -316,7 +316,8 @@ def refresh(self): return def restrictConstrainedParameters(self): - """Set 'read-only' boxes that correspond to constrained parameters.""" + """Set 'read-only' boxes that correspond to constrained + parameters.""" self.setToolTips(tooltips.phasepanel) self.textCtrlA.DefaultStyle.BackgroundColour @@ -452,7 +453,8 @@ def applyCellChange(self, i, j, value): # TextCtrl Events def onSetFocus(self, event): - """Saves a TextCtrl value, to be compared in onKillFocus later.""" + """Saves a TextCtrl value, to be compared in onKillFocus + later.""" self._focusedText = event.GetEventObject().GetValue() event.Skip() return diff --git a/src/diffpy/pdfgui/gui/phaseconstraintspanel.py b/src/diffpy/pdfgui/gui/phaseconstraintspanel.py index 45f37b36..e27ec9b0 100644 --- a/src/diffpy/pdfgui/gui/phaseconstraintspanel.py +++ b/src/diffpy/pdfgui/gui/phaseconstraintspanel.py @@ -416,7 +416,8 @@ def applyCellChange(self, i, j, value): # TextCtrl Events def onSetFocus(self, event): - """Saves a TextCtrl value, to be compared in onKillFocuse later.""" + """Saves a TextCtrl value, to be compared in onKillFocuse + later.""" self._focusedText = event.GetEventObject().GetValue() event.Skip() return diff --git a/src/diffpy/pdfgui/gui/plotpanel.py b/src/diffpy/pdfgui/gui/plotpanel.py index e1ee06dd..c36db091 100644 --- a/src/diffpy/pdfgui/gui/plotpanel.py +++ b/src/diffpy/pdfgui/gui/plotpanel.py @@ -116,8 +116,8 @@ def enableWidgets(self, on=True): return def updateWidgets(self): - """Enable or disable certain widgets depending upon what is selected in - the tree and in the plotting widgets.""" + """Enable or disable certain widgets depending upon what is + selected in the tree and in the plotting widgets.""" # selections: selected nodes in treeCtrl # fits: only different fittings # refs: data item ids ( can be calculation, fit, structure and dataset diff --git a/src/diffpy/pdfgui/gui/resultspanel.py b/src/diffpy/pdfgui/gui/resultspanel.py index f1731aa1..a63256d6 100644 --- a/src/diffpy/pdfgui/gui/resultspanel.py +++ b/src/diffpy/pdfgui/gui/resultspanel.py @@ -85,7 +85,8 @@ def __customProperties(self): # Methods overloaded from PDFPanel def refresh(self): - """Fill in the resultsTextCtrl with the fit results if they exist.""" + """Fill in the resultsTextCtrl with the fit results if they + exist.""" if self.fit: self.results = self.fit.res else: diff --git a/src/diffpy/pdfgui/gui/wxextensions/listctrls.py b/src/diffpy/pdfgui/gui/wxextensions/listctrls.py index b018ae2e..5f693f04 100644 --- a/src/diffpy/pdfgui/gui/wxextensions/listctrls.py +++ b/src/diffpy/pdfgui/gui/wxextensions/listctrls.py @@ -27,7 +27,8 @@ class AutoWidthListCtrl(wx.ListCtrl, listmix.ListCtrlAutoWidthMixin): - """WxListCtrl subclass that automatically adjusts its column width.""" + """WxListCtrl subclass that automatically adjusts its column + width.""" def __init__(self, parent, ID, pos=wx.DefaultPosition, size=wx.DefaultSize, style=0, *args, **kwargs): wx.ListCtrl.__init__(self, parent, ID, pos, size, style, *args, **kwargs) @@ -40,7 +41,8 @@ def clearSelections(self): return def setSelection(self, itemtext=None): - """Convenience function for simple selection of a list item by label. + """Convenience function for simple selection of a list item by + label. itemtext -- The label of the item to select. If itemtext is None (default) then all items will be deselected. @@ -61,8 +63,8 @@ def setSelection(self, itemtext=None): class ColumnSortListCtrl(AutoWidthListCtrl, listmix.ColumnSorterMixin): - """AutoWidthListCtrl subclass that sorts its columns when the column header - is pressed. + """AutoWidthListCtrl subclass that sorts its columns when the column + header is pressed. This ListCtrl requires an itemDataMap member dictionary to be initialized before the sorting capabilities can be realized. This @@ -83,7 +85,8 @@ def GetListCtrl(self): return self def initializeSorter(self): - """Initialize the column sorter mixin after the ListCtrl is filled. + """Initialize the column sorter mixin after the ListCtrl is + filled. This method must be called whenever the itemDataMap is altered. """ @@ -116,8 +119,8 @@ def makeIDM(self): class KeyEventsListCtrl(ColumnSortListCtrl): - """ColumnSortListCtrl that catches key events and selects the item that - matches. + """ColumnSortListCtrl that catches key events and selects the item + that matches. It only searches for items in the first column. """ diff --git a/src/diffpy/pdfgui/gui/wxextensions/paneldialog.py b/src/diffpy/pdfgui/gui/wxextensions/paneldialog.py index 64645e94..4089c224 100644 --- a/src/diffpy/pdfgui/gui/wxextensions/paneldialog.py +++ b/src/diffpy/pdfgui/gui/wxextensions/paneldialog.py @@ -14,8 +14,8 @@ # See LICENSE.txt for license information. # ############################################################################## -"""This module contains the PanelDialog class, a simple class that turns any -panel into a dialog.""" +"""This module contains the PanelDialog class, a simple class that turns +any panel into a dialog.""" import wx diff --git a/src/diffpy/pdfgui/tui.py b/src/diffpy/pdfgui/tui.py index d3404c96..0cb5536d 100644 --- a/src/diffpy/pdfgui/tui.py +++ b/src/diffpy/pdfgui/tui.py @@ -27,7 +27,8 @@ class LoadProject: # public methods def __init__(self, filename=None): - """Initialize LoadProject object, by reading existing project file. + """Initialize LoadProject object, by reading existing project + file. filename -- path to PDFgui project file. """ diff --git a/src/diffpy/pdfgui/utils.py b/src/diffpy/pdfgui/utils.py index fdced9bf..33cdc256 100644 --- a/src/diffpy/pdfgui/utils.py +++ b/src/diffpy/pdfgui/utils.py @@ -19,9 +19,9 @@ def numericStringSort(lst): - """Sort list of strings inplace according to general numeric value. Each - string gets split to string and integer segments to create keys for - comparison. Signs, decimal points and exponents are ignored. + """Sort list of strings inplace according to general numeric value. + Each string gets split to string and integer segments to create keys + for comparison. Signs, decimal points and exponents are ignored. lst -- sorted list of strings @@ -39,9 +39,9 @@ def numericStringSort(lst): def safeCPickleDumps(obj): - """Get pickle representation of an object possibly containing NaN or Inf. - By default it uses pickle.HIGHEST_PROTOCOL, but falls back to ASCII - protocol 0 if there is SystemError frexp() exception. + """Get pickle representation of an object possibly containing NaN or + Inf. By default it uses pickle.HIGHEST_PROTOCOL, but falls back to + ASCII protocol 0 if there is SystemError frexp() exception. obj -- object to be pickled From a25d80016729a916176698fede9fd76e2a89dd7d Mon Sep 17 00:00:00 2001 From: Yuchen Ethan Xiao Date: Tue, 17 Jun 2025 14:38:49 -0400 Subject: [PATCH 091/102] docs: fix typos --- doc/source/examples.rst | 2 +- doc/source/tutorial.rst | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/doc/source/examples.rst b/doc/source/examples.rst index e2ba2af9..1bdc7530 100644 --- a/doc/source/examples.rst +++ b/doc/source/examples.rst @@ -313,7 +313,7 @@ approx- imately 3nm in size. Input files: -- :download:`Doping data series ` containing: +- :download:`Nanoparticle structure` containing: 1. two PDF data collected from the bulk and naoparticle material. 2. a project named ``CdSe-nano.ddp`` diff --git a/doc/source/tutorial.rst b/doc/source/tutorial.rst index d459164d..d13d2050 100644 --- a/doc/source/tutorial.rst +++ b/doc/source/tutorial.rst @@ -123,7 +123,7 @@ Procedure: factor, and a set of parameters intended to be used to account for correlated atomic motion effects that typically sharpen the nearest neighbor PDF peak. These are ``delta1``, ``delta2``, ``sratio``, and - ``rcut ``. The ``spdiameter`` and ``stepcut`` parameters include scatterer + ``rcut``. The ``spdiameter`` and ``stepcut`` parameters include scatterer size effects in the PDF. These parameters will be described later. The bottom part of the panel contains standard unit cell content related information such as atomic species, their fractional coordinates, From dc6aebf62ac65b31be7d8f69a04c4998b8294a22 Mon Sep 17 00:00:00 2001 From: Caden Myers Date: Tue, 6 Jan 2026 11:25:34 -0500 Subject: [PATCH 092/102] rm reference to pdf manual --- doc/source/index.rst | 3 +-- 1 file changed, 1 insertion(+), 2 deletions(-) diff --git a/doc/source/index.rst b/doc/source/index.rst index ba6a58f3..860da2b7 100644 --- a/doc/source/index.rst +++ b/doc/source/index.rst @@ -17,8 +17,7 @@ or neutron diffraction data and comes with built in graphical and structure visualization capabilities. PDFgui is a friendly interface to the PDFfit2 refinement engine, with many -powerful extensions. To get started, please open the :ref:`manual` -(:download:`pdf `) from the help menu or follow the :ref:`tutorial`. +powerful extensions. To get started, follow the :ref:`tutorial`. ======= Authors From 5060af74fefa942029862b6596bd8522aafa2ea0 Mon Sep 17 00:00:00 2001 From: Caden Myers Date: Tue, 6 Jan 2026 11:26:05 -0500 Subject: [PATCH 093/102] news --- news/rm-manuals.rst | 23 +++++++++++++++++++++++ 1 file changed, 23 insertions(+) create mode 100644 news/rm-manuals.rst diff --git a/news/rm-manuals.rst b/news/rm-manuals.rst new file mode 100644 index 00000000..27fc85d7 --- /dev/null +++ b/news/rm-manuals.rst @@ -0,0 +1,23 @@ +**Added:** + +* No news needed. + +**Changed:** + +* + +**Deprecated:** + +* + +**Removed:** + +* + +**Fixed:** + +* + +**Security:** + +* From 9a69ef9a21e0f6c85e8f2faf0ea7b298125fd115 Mon Sep 17 00:00:00 2001 From: stevenhua0320 Date: Tue, 17 Feb 2026 17:21:16 -0500 Subject: [PATCH 094/102] skpkg: recut the pakcage using latest skpkg-version --- .flake8 | 2 +- .github/ISSUE_TEMPLATE/release_checklist.md | 21 +-- .../build-and-publish-docs-on-dispatch.yml | 18 +++ 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structure.zip (100%) rename {doc => docs}/source/manual_resources/Ni data.zip (100%) rename {doc => docs}/source/manual_resources/Temperature data series.zip (100%) rename {doc => docs}/source/manual_resources/tui_mno_bond_lengths.py (100%) rename {doc => docs}/source/pdfgui.pdf (100%) rename {doc => docs}/source/release.rst (100%) create mode 100644 docs/source/snippets/.placeholder rename {doc => docs}/source/tutorial.rst (100%) create mode 100644 news/skpkg-update.rst rename requirements/{test.txt => tests.txt} (100%) create mode 100644 src/diffpy/pdfgui/pdfgui_app.py diff --git a/.flake8 b/.flake8 index 04d2d0b0..a5105116 100644 --- a/.flake8 +++ b/.flake8 @@ -6,7 +6,7 @@ exclude = __pycache__, build, dist, - doc/source/conf.py + docs/source/conf.py max-line-length = 115 # Ignore some style 'errors' produced while formatting by 'black' # https://black.readthedocs.io/en/stable/guides/using_black_with_other_tools.html#labels-why-pycodestyle-warnings diff --git a/.github/ISSUE_TEMPLATE/release_checklist.md b/.github/ISSUE_TEMPLATE/release_checklist.md index fa94779e..56c5fca3 100644 --- a/.github/ISSUE_TEMPLATE/release_checklist.md +++ b/.github/ISSUE_TEMPLATE/release_checklist.md @@ -11,32 +11,33 @@ assignees: "" - [ ] All PRs/issues attached to the release are merged. - [ ] All the badges on the README are passing. - [ ] License information is verified as correct. If you are unsure, please comment below. -- [ ] Locally rendered documentation contains all appropriate pages, including API references (check no modules are - missing), tutorials, and other human-written text is up-to-date with any changes in the code. -- [ ] Installation instructions in the README, documentation, and the website (e.g., diffpy.org) are updated. +- [ ] Locally rendered documentation contains all appropriate pages, tutorials, and other human-written text is up-to-date with any changes in the code. +- [ ] All API references are included. To check this, run `conda install scikit-package` and then `package build api-doc`. Review any edits made by rerendering the docs locally. +- [ ] Installation instructions in the README, documentation, and the website are updated. - [ ] Successfully run any tutorial examples or do functional testing with the latest Python version. - [ ] Grammar and writing quality are checked (no typos). - [ ] Install `pip install build twine`, run `python -m build` and `twine check dist/*` to ensure that the package can be built and is correctly formatted for PyPI release. +- [ ] Dispatch matrix testing to test the release on all Python versions and systems. If you do not have permission to run this workflow, tag the maintainer and say `@maintainer, please dispatch matrix testing workflow`. -Please mention @sbillinge here when you are ready for PyPI/GitHub release. Include any additional comments necessary, such as version information and details about the pre-release here: +Please tag the maintainer (e.g., @username) in the comment here when you are ready for the PyPI/GitHub release. Include any additional comments necessary, such as version information and details about the pre-release here: ### PyPI/GitHub full-release preparation checklist: - [ ] Create a new conda environment and install the rc from PyPI (`pip install ==??`) - [ ] License information on PyPI is correct. -- [ ] Docs are deployed successfully to `https://www.diffpy.org/`. +- [ ] Docs are deployed successfully to `https:///`. - [ ] Successfully run all tests, tutorial examples or do functional testing. -Please let @sbillinge know that all checks are done and the package is ready for full release. +Please let the maintainer know that all checks are done and the package is ready for full release. ### conda-forge release preparation checklist: - + - [ ] Ensure that the full release has appeared on PyPI successfully. -- [ ] New package dependencies listed in `conda.txt` and `test.txt` are added to `meta.yaml` in the feedstock. -- [ ] Close any open issues on the feedstock. Reach out to @bobleesj if you have questions. -- [ ] Tag @sbillinge and @bobleesj for conda-forge release. +- [ ] New package dependencies listed in `conda.txt` and `tests.txt` are added to `meta.yaml` in the feedstock. +- [ ] Close any open issues on the feedstock. Reach out to the maintainer if you have questions. +- [ ] Tag the maintainer for conda-forge release. ### Post-release checklist diff --git a/.github/workflows/build-and-publish-docs-on-dispatch.yml b/.github/workflows/build-and-publish-docs-on-dispatch.yml new file mode 100644 index 00000000..f0ca511b --- /dev/null +++ b/.github/workflows/build-and-publish-docs-on-dispatch.yml @@ -0,0 +1,18 @@ +name: Build and Publish Docs on Dispatch + +on: + workflow_dispatch: + +jobs: + get-python-version: + uses: scikit-package/release-scripts/.github/workflows/_get-python-version-latest.yml@v0 + with: + python_version: 0 + + docs: + uses: scikit-package/release-scripts/.github/workflows/_release-docs.yml@v0 + with: + project: diffpy.pdfgui + c_extension: false + headless: false + python_version: ${{ fromJSON(needs.get-python-version.outputs.latest_python_version) }} diff --git a/.github/workflows/build-wheel-release-upload.yml b/.github/workflows/build-wheel-release-upload.yml index 76ad272e..e6198878 100644 --- a/.github/workflows/build-wheel-release-upload.yml +++ b/.github/workflows/build-wheel-release-upload.yml @@ -1,4 +1,4 @@ -name: Release (GitHub/PyPI) and Deploy Docs +name: Build Wheel, Release on GitHub/PyPI, and Deploy Docs on: workflow_dispatch: @@ -7,7 +7,7 @@ on: - "*" # Trigger on all tags initially, but tag and release privilege are verified in _build-wheel-release-upload.yml jobs: - release: + build-release: uses: scikit-package/release-scripts/.github/workflows/_build-wheel-release-upload.yml@v0 with: project: diffpy.pdfgui diff --git a/.github/workflows/matrix-and-codecov.yml b/.github/workflows/matrix-and-codecov.yml new file mode 100644 index 00000000..51b39ff5 --- /dev/null +++ b/.github/workflows/matrix-and-codecov.yml @@ -0,0 +1,21 @@ +name: Matrix and Codecov + +on: + # push: + # branches: + # - main + release: + types: + - prereleased + - published + workflow_dispatch: + +jobs: + matrix-coverage: + uses: scikit-package/release-scripts/.github/workflows/_matrix-and-codecov-on-merge-to-main.yml@v0 + with: + project: diffpy.pdfgui + c_extension: false + headless: false + secrets: + CODECOV_TOKEN: ${{ secrets.CODECOV_TOKEN }} diff --git a/.github/workflows/tests-on-pr.yml b/.github/workflows/tests-on-pr.yml index 69180175..156c3d23 100644 --- a/.github/workflows/tests-on-pr.yml +++ b/.github/workflows/tests-on-pr.yml @@ -1,60 +1,15 @@ name: Tests on PR on: - push: - branches: - - main pull_request: workflow_dispatch: jobs: - validate: - defaults: - run: - shell: bash -l {0} - - runs-on: ubuntu-latest - steps: - - name: Check out diffpy.pdfgui - uses: actions/checkout@v4 - - - name: Initialize miniconda - uses: conda-incubator/setup-miniconda@v3 - with: - activate-environment: test - auto-update-conda: true - environment-file: environment.yml - auto-activate-base: false - python-version: 3.13 - - - name: Conda config - run: >- - conda config --set always_yes yes - --set changeps1 no - - - name: Install diffpy.pdfgui and requirements - run: | - conda install --file requirements/test.txt - conda install wxpython diffpy.utils matplotlib-base - pip install diffpy.pdffit2==1.5.0rc1 - python -m pip install . --no-deps - - - name: Start Xvfb - run: | - sudo apt-get install -y xvfb - export DISPLAY=:99 - Xvfb :99 -screen 0 1024x768x16 & - - - name: Validate diffpy.pdfgui - run: | - export DISPLAY=:99 - pytest --cov - coverage report -m - codecov - - - name: Upload coverage to Codecov - uses: codecov/codecov-action@v4 - with: - verbose: true - fail_ci_if_error: true - token: ${{ secrets.CODECOV_TOKEN }} + tests-on-pr: + uses: scikit-package/release-scripts/.github/workflows/_tests-on-pr.yml@v0 + with: + project: diffpy.pdfgui + c_extension: false + headless: false + secrets: + CODECOV_TOKEN: ${{ secrets.CODECOV_TOKEN }} diff --git a/.isort.cfg b/.isort.cfg index e0926f42..7ce0fb1f 100644 --- a/.isort.cfg +++ b/.isort.cfg @@ -1,4 +1,5 @@ [settings] +# Keep import statement below line_length character limit line_length = 115 multi_line_output = 3 include_trailing_comma = True diff --git a/.readthedocs.yaml b/.readthedocs.yaml index 47f7a017..aaa88895 100644 --- a/.readthedocs.yaml +++ b/.readthedocs.yaml @@ -10,4 +10,4 @@ python: - requirements: requirements/docs.txt sphinx: - configuration: doc/source/conf.py + configuration: docs/source/conf.py diff --git a/CODE-OF-CONDUCT.rst b/CODE-OF-CONDUCT.rst new file mode 100644 index 00000000..25fafe27 --- /dev/null +++ b/CODE-OF-CONDUCT.rst @@ -0,0 +1,133 @@ +===================================== + Contributor Covenant Code of Conduct +===================================== + +Our Pledge +---------- + +We as members, contributors, and leaders pledge to make participation in our +community a harassment-free experience for everyone, regardless of age, body +size, visible or invisible disability, ethnicity, sex characteristics, gender +identity and expression, level of experience, education, socioeconomic status, +nationality, personal appearance, race, caste, color, religion, or sexual +identity and orientation. + +We pledge to act and interact in ways that contribute to an open, welcoming, +diverse, inclusive, and healthy community. + +Our Standards +------------- + +Examples of behavior that contributes to a positive environment for our +community include: + +* Demonstrating empathy and kindness toward other people +* Being respectful of differing opinions, viewpoints, and experiences +* Giving and gracefully accepting constructive feedback +* Accepting responsibility and apologizing to those affected by our mistakes, + and learning from the experience +* Focusing on what is best not just for us as individuals, but for the overall + community + +Examples of unacceptable behavior include: + +* The use of sexualized language or imagery, and sexual attention or advances of + any kind +* Trolling, insulting or derogatory comments, and personal or political attacks +* Public or private harassment +* Publishing others' private information, such as a physical or email address, + without their explicit permission +* Other conduct which could reasonably be considered inappropriate in a + professional setting + +Enforcement Responsibilities +---------------------------- + +Community leaders are responsible for clarifying and enforcing our standards of +acceptable behavior and will take appropriate and fair corrective action in +response to any behavior that they deem inappropriate, threatening, offensive, +or harmful. + +Community leaders have the right and responsibility to remove, edit, or reject +comments, commits, code, wiki edits, issues, and other contributions that are +not aligned to this Code of Conduct, and will communicate reasons for moderation +decisions when appropriate. + +Scope +----- + +This Code of Conduct applies within all community spaces, and also applies when +an individual is officially representing the community in public spaces. +Examples of representing our community include using an official email address, +posting via an official social media account, or acting as an appointed +representative at an online or offline event. + +Enforcement +----------- + +Instances of abusive, harassing, or otherwise unacceptable behavior may be +reported to the community leaders responsible for enforcement at +sbillinge@ucsb.edu. All complaints will be reviewed and investigated promptly and fairly. + +All community leaders are obligated to respect the privacy and security of the +reporter of any incident. + +Enforcement Guidelines +---------------------- + +Community leaders will follow these Community Impact Guidelines in determining +the consequences for any action they deem in violation of this Code of Conduct: + +1. Correction +**************** + +**Community Impact**: Use of inappropriate language or other behavior deemed +unprofessional or unwelcome in the community. + +**Consequence**: A private, written warning from community leaders, providing +clarity around the nature of the violation and an explanation of why the +behavior was inappropriate. A public apology may be requested. + +2. Warning +************* + +**Community Impact**: A violation through a single incident or series of +actions. + +**Consequence**: A warning with consequences for continued behavior. No +interaction with the people involved, including unsolicited interaction with +those enforcing the Code of Conduct, for a specified period of time. This +includes avoiding interactions in community spaces as well as external channels +like social media. Violating these terms may lead to a temporary or permanent +ban. + +3. Temporary Ban +****************** + +**Community Impact**: A serious violation of community standards, including +sustained inappropriate behavior. + +**Consequence**: A temporary ban from any sort of interaction or public +communication with the community for a specified period of time. No public or +private interaction with the people involved, including unsolicited interaction +with those enforcing the Code of Conduct, is allowed during this period. +Violating these terms may lead to a permanent ban. + +4. Permanent Ban +****************** + +**Community Impact**: Demonstrating a pattern of violation of community +standards, including sustained inappropriate behavior, harassment of an +individual, or aggression toward or disparagement of classes of individuals. + +**Consequence**: A permanent ban from any sort of public interaction within the +community. + +Attribution +----------- + +This Code of Conduct is adapted from the `Contributor Covenant `_. + +Community Impact Guidelines were inspired by `Mozilla's code of conduct enforcement ladder `_. + +For answers to common questions about this code of conduct, see the `FAQ `_. `Translations are available `_ diff --git a/README.rst b/README.rst index dac60867..7a54a343 100644 --- a/README.rst +++ b/README.rst @@ -25,6 +25,7 @@ :target: https://anaconda.org/conda-forge/diffpy.pdfgui .. |PR| image:: https://img.shields.io/badge/PR-Welcome-29ab47ff + :target: https://github.com/diffpy/diffpy.pdfgui/pulls .. |PyPI| image:: https://img.shields.io/pypi/v/diffpy.pdfgui :target: https://pypi.org/project/diffpy.pdfgui/ @@ -35,8 +36,7 @@ .. |Tracking| image:: https://img.shields.io/badge/issue_tracking-github-blue :target: https://github.com/diffpy/diffpy.pdfgui/issues -Graphical user interface program for structure refinements to the atomic -pair distribution function. +Graphical user interface program for structure refinements to the atomic pair distribution function. For users who do not have the expertise or necessity for command line analysis, PDFgui is a convenient and easy to use graphical front @@ -74,19 +74,35 @@ The preferred method is to use `Miniconda Python `_ and install from the "conda-forge" channel of Conda packages. -Add the "conda-forge" channel by running the following command in a terminal: :: +To add "conda-forge" to the conda channels, run the following in a terminal. :: conda config --add channels conda-forge -Create a new environment named ``diffpy.pdfgui_env`` and install ``diffpy.pdfgui``: :: +We want to install our packages in a suitable conda environment. +The following creates and activates a new environment named ``diffpy.pdfgui_env`` :: conda create -n diffpy.pdfgui_env diffpy.pdfgui + conda activate diffpy.pdfgui_env -Activate the environment: :: +The output should print the latest version displayed on the badges above. - conda activate diffpy.pdfgui_env +If the above does not work, you can use ``pip`` to download and install the latest release from +`Python Package Index `_. +To install using ``pip`` into your ``diffpy.pdfgui_env`` environment, type :: + + pip install diffpy.pdfgui + +If you prefer to install from sources, after installing the dependencies, obtain the source archive from +`GitHub `_. Once installed, ``cd`` into your ``diffpy.pdfgui`` directory +and run the following :: + + pip install . + +This package also provides command-line utilities. To check the software has been installed correctly, type :: + + diffpy.pdfgui --version -Confirm that the installation was successful: :: +You can also type the following command to verify the installation. :: python -c "import diffpy.pdfgui; print(diffpy.pdfgui.__version__)" @@ -162,12 +178,12 @@ trying to commit again. Improvements and fixes are always appreciated. -Before contributing, please read our `Code of Conduct `_. +Before contributing, please read our `Code of Conduct `_. Contact ------- -For more information on diffpy.pdfgui please visit the project `web-page `_ or email Simon Billinge at sb2896@columbia.edu. +For more information on diffpy.pdfgui please visit the project `web-page `_ or email the maintainers ``Simon Billinge(sbillinge@ucsb.edu)``. Acknowledgements ---------------- diff --git a/cookiecutter.json b/cookiecutter.json new file mode 100644 index 00000000..bfdafb2a --- /dev/null +++ b/cookiecutter.json @@ -0,0 +1,20 @@ +{ + "author_names": "Simon Billinge", + "author_emails": "sbillinge@ucsb.edu", + "maintainer_names": "Simon Billinge", + "maintainer_emails": "sbillinge@ucsb.edu", + "maintainer_github_usernames": "sbillinge", + "contributors": "Pavol Juhas, Simon Billinge, Billinge Group members", + "license_holders": "The Trustees of Columbia University in the City of New York", + "project_name": "diffpy.pdfgui", + "github_username_or_orgname": "diffpy", + "github_repo_name": "diffpy.pdfgui", + "conda_pypi_package_dist_name": "diffpy.pdfgui", + "package_dir_name": "diffpy.pdfgui", + "project_short_description": "Graphical user interface program for structure refinements to the atomic pair distribution function.", + "project_keywords": "PDF structure refinement GUI", + "minimum_supported_python_version": "3.12", + "maximum_supported_python_version": "3.14", + "project_needs_c_code_compiled": "No", + "project_has_gui_tests": "No" +} diff --git a/doc/source/api/diffpy.pdfgui.rst b/doc/source/api/diffpy.pdfgui.rst deleted file mode 100644 index ab800cde..00000000 --- a/doc/source/api/diffpy.pdfgui.rst +++ /dev/null @@ -1,39 +0,0 @@ -:tocdepth: -1 - -diffpy.pdfgui package -===================== - -.. automodule:: diffpy.pdfgui - :members: - :undoc-members: - :show-inheritance: - -Subpackages ------------ - -.. toctree:: - :titlesonly: - - diffpy.pdfgui.icons - diffpy.pdfgui.gui - diffpy.pdfgui.applications - diffpy.pdfgui.control - -Submodules ----------- - -diffpy.pdfgui.utils module -^^^^^^^^^^^^^^^^^^^^^^^^^^ - -.. automodule:: diffpy.pdfgui.utils - :members: - :undoc-members: - :show-inheritance: - -diffpy.pdfgui.tui module -^^^^^^^^^^^^^^^^^^^^^^^^ - -.. automodule:: diffpy.pdfgui.tui - :members: - :undoc-members: - :show-inheritance: diff --git a/doc/Makefile b/docs/Makefile similarity index 100% rename from doc/Makefile rename to docs/Makefile diff --git a/doc/make.bat b/docs/make.bat similarity index 95% rename from doc/make.bat rename to docs/make.bat index ac53d5bd..2be83069 100644 --- a/doc/make.bat +++ b/docs/make.bat @@ -1,36 +1,36 @@ -@ECHO OFF - -pushd %~dp0 - -REM Command file for Sphinx documentation - -if "%SPHINXBUILD%" == "" ( - set SPHINXBUILD=sphinx-build -) -set SOURCEDIR=source -set BUILDDIR=build -set SPHINXPROJ=PackagingScientificPython - -if "%1" == "" goto help - -%SPHINXBUILD% >NUL 2>NUL -if errorlevel 9009 ( - echo. - echo.The 'sphinx-build' command was not found. Make sure you have Sphinx - echo.installed, then set the SPHINXBUILD environment variable to point - echo.to the full path of the 'sphinx-build' executable. Alternatively you - echo.may add the Sphinx directory to PATH. - echo. - echo.If you don't have Sphinx installed, grab it from - echo.http://sphinx-doc.org/ - exit /b 1 -) - -%SPHINXBUILD% -M %1 %SOURCEDIR% %BUILDDIR% %SPHINXOPTS% -goto end - -:help -%SPHINXBUILD% -M help %SOURCEDIR% %BUILDDIR% %SPHINXOPTS% - -:end -popd +@ECHO OFF + +pushd %~dp0 + +REM Command file for Sphinx documentation + +if "%SPHINXBUILD%" == "" ( + set SPHINXBUILD=sphinx-build +) +set SOURCEDIR=source +set BUILDDIR=build +set SPHINXPROJ=PackagingScientificPython + +if "%1" == "" goto help + +%SPHINXBUILD% >NUL 2>NUL +if errorlevel 9009 ( + echo. + echo.The 'sphinx-build' command was not found. Make sure you have Sphinx + echo.installed, then set the SPHINXBUILD environment variable to point + echo.to the full path of the 'sphinx-build' executable. Alternatively you + echo.may add the Sphinx directory to PATH. + echo. + echo.If you don't have Sphinx installed, grab it from + echo.http://sphinx-doc.org/ + exit /b 1 +) + +%SPHINXBUILD% -M %1 %SOURCEDIR% %BUILDDIR% %SPHINXOPTS% +goto end + +:help +%SPHINXBUILD% -M help %SOURCEDIR% %BUILDDIR% %SPHINXOPTS% + +:end +popd diff --git a/doc/source/Farrow-jpcm-2007.pdf b/docs/source/Farrow-jpcm-2007.pdf similarity index 100% rename from doc/source/Farrow-jpcm-2007.pdf rename to docs/source/Farrow-jpcm-2007.pdf diff --git a/doc/source/Proffen-jac-1999.pdf b/docs/source/Proffen-jac-1999.pdf similarity index 100% rename from doc/source/Proffen-jac-1999.pdf rename to docs/source/Proffen-jac-1999.pdf diff --git a/doc/source/_static/.placeholder b/docs/source/_static/.placeholder similarity index 100% rename from doc/source/_static/.placeholder rename to docs/source/_static/.placeholder diff --git a/doc/source/api/diffpy.pdfgui.applications.rst b/docs/source/api/diffpy.pdfgui.applications.rst similarity index 100% rename from doc/source/api/diffpy.pdfgui.applications.rst rename to docs/source/api/diffpy.pdfgui.applications.rst diff --git a/doc/source/api/diffpy.pdfgui.control.rst b/docs/source/api/diffpy.pdfgui.control.rst similarity index 100% rename from doc/source/api/diffpy.pdfgui.control.rst rename to docs/source/api/diffpy.pdfgui.control.rst diff --git a/doc/source/api/diffpy.pdfgui.gui.design.rst b/docs/source/api/diffpy.pdfgui.gui.design.rst similarity index 100% rename from doc/source/api/diffpy.pdfgui.gui.design.rst rename to docs/source/api/diffpy.pdfgui.gui.design.rst diff --git a/doc/source/api/diffpy.pdfgui.gui.rst b/docs/source/api/diffpy.pdfgui.gui.rst similarity index 100% rename from doc/source/api/diffpy.pdfgui.gui.rst rename to docs/source/api/diffpy.pdfgui.gui.rst diff --git a/doc/source/api/diffpy.pdfgui.gui.wxextensions.rst b/docs/source/api/diffpy.pdfgui.gui.wxextensions.rst similarity index 100% rename from doc/source/api/diffpy.pdfgui.gui.wxextensions.rst rename to docs/source/api/diffpy.pdfgui.gui.wxextensions.rst diff --git a/doc/source/api/diffpy.pdfgui.icons.rst b/docs/source/api/diffpy.pdfgui.icons.rst similarity index 100% rename from doc/source/api/diffpy.pdfgui.icons.rst rename to docs/source/api/diffpy.pdfgui.icons.rst diff --git a/docs/source/api/diffpy.pdfgui.rst b/docs/source/api/diffpy.pdfgui.rst new file mode 100644 index 00000000..8166640e --- /dev/null +++ b/docs/source/api/diffpy.pdfgui.rst @@ -0,0 +1,30 @@ +:tocdepth: -1 + +|title| +======= + +.. |title| replace:: diffpy.pdfgui package + +.. automodule:: diffpy.pdfgui + :members: + :undoc-members: + :show-inheritance: + +Subpackages +----------- + +.. toctree:: + diffpy.pdfgui.example_package + +Submodules +---------- + +|module| +-------- + +.. |module| replace:: diffpy.pdfgui.example_submodule module + +.. automodule:: diffpy.pdfgui.example_submodule + :members: + :undoc-members: + :show-inheritance: diff --git a/doc/source/conf.py b/docs/source/conf.py similarity index 96% rename from doc/source/conf.py rename to docs/source/conf.py index 47bd02ca..766eac4c 100644 --- a/doc/source/conf.py +++ b/docs/source/conf.py @@ -1,7 +1,7 @@ #!/usr/bin/env python # -*- coding: utf-8 -*- # -# diffpy.pdfgui documentation build configuration file, created by +# diffpy.pdfgui documentation build configuration file, created by # noqa: E501 # sphinx-quickstart on Thu Jan 30 15:49:41 2014. # # This file is execfile()d with the current directory set to its @@ -13,26 +13,26 @@ # All configuration values have a default; values that are commented out # serve to show the default. +import sys +import time +from importlib.metadata import version +from pathlib import Path + # Attempt to import the version dynamically from GitHub tag. try: fullversion = version("diffpy.pdfgui") except Exception: fullversion = "No version found. The correct version will appear in the released version." # noqa: E501 -import sys -import time -from importlib.metadata import version -from pathlib import Path - # If extensions (or modules to document with autodoc) are in another directory, # add these directories to sys.path here. If the directory is relative to the -# documentation root, use Path().resolve() to make it absolute, like shown here. +# documentation root, use Path().resolve() to make it absolute, like shown here. # noqa: E501 # sys.path.insert(0, str(Path(".").resolve())) sys.path.insert(0, str(Path("../..").resolve())) sys.path.insert(0, str(Path("../../src").resolve())) # abbreviations -ab_authors = "Billinge Group members and community contributors" +ab_authors = "Pavol Juhas, Simon Billinge, Billinge Group members" # -- General configuration ------------------------------------------------ @@ -48,9 +48,9 @@ "sphinx.ext.todo", "sphinx.ext.viewcode", "sphinx.ext.intersphinx", - "sphinx_copybutton", "sphinx_rtd_theme", - "m2r", + "sphinx_copybutton", + "m2r2", ] # Add any paths that contain templates here, relative to this directory. @@ -80,7 +80,7 @@ # |version| and |release|, also used in various other places throughout the # built documents. -fullversion = version(project) + # The short X.Y version. version = "".join(fullversion.split(".post")[:1]) # The full version, including alpha/beta/rc tags. @@ -100,6 +100,11 @@ # substitute YEAR in the copyright string copyright = copyright.replace("%Y", year) +# For sphinx_copybutton extension. +# Do not copy "$" for shell commands in code-blocks. +copybutton_prompt_text = r"^\$ " +copybutton_prompt_is_regexp = True + # List of patterns, relative to source directory, that match files and # directories to ignore when looking for source files. exclude_patterns = ["build"] @@ -140,7 +145,7 @@ "github_user": "diffpy", "github_repo": "diffpy.pdfgui", "github_version": "main", - "conf_py_path": "/doc/source/", + "conf_py_path": "/docs/source/", } # Theme options are theme-specific and customize the look and feel of a theme @@ -178,7 +183,7 @@ # Add any extra paths that contain custom files (such as robots.txt or # .htaccess) here, relative to this directory. 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b/docs/source/images/stop-icon.png similarity index 100% rename from doc/source/images/stop-icon.png rename to docs/source/images/stop-icon.png diff --git a/docs/source/img/.placeholder b/docs/source/img/.placeholder new file mode 100644 index 00000000..e69de29b diff --git a/doc/source/index.rst b/docs/source/index.rst similarity index 90% rename from doc/source/index.rst rename to docs/source/index.rst index 860da2b7..3f606b82 100644 --- a/doc/source/index.rst +++ b/docs/source/index.rst @@ -7,7 +7,11 @@ ``diffpy.pdfgui`` - Graphical user interface program for structure refinements to the atomic pair distribution function. | Software version |release| -| Last updated |today| +| Last updated |today|. + +=============== +Getting started +=============== For users who do not have the expertise or necessity for command line analysis, PDFgui is a convenient and easy to use graphical front @@ -80,11 +84,17 @@ The tutorial for the package can be found here: tutorial +================ +Acknowledgements +================ + +``diffpy.pdfgui`` is built and maintained with `scikit-package `_. + ================= Table of contents ================= .. toctree:: - :titlesonly: + :maxdepth: 2 examples extras diff --git a/doc/source/license.rst b/docs/source/license.rst similarity index 100% rename from doc/source/license.rst rename to docs/source/license.rst diff --git a/doc/source/manual.rst b/docs/source/manual.rst similarity index 100% rename from doc/source/manual.rst rename to docs/source/manual.rst diff --git a/doc/source/manual_resources/Doping data series.zip b/docs/source/manual_resources/Doping data series.zip similarity index 100% rename from doc/source/manual_resources/Doping data series.zip rename to docs/source/manual_resources/Doping data series.zip diff --git a/doc/source/manual_resources/Nanoparticle structure.zip b/docs/source/manual_resources/Nanoparticle structure.zip similarity index 100% rename from doc/source/manual_resources/Nanoparticle structure.zip rename to docs/source/manual_resources/Nanoparticle structure.zip diff --git a/doc/source/manual_resources/Ni data.zip b/docs/source/manual_resources/Ni data.zip similarity index 100% rename from doc/source/manual_resources/Ni data.zip rename to docs/source/manual_resources/Ni data.zip diff --git a/doc/source/manual_resources/Temperature data series.zip b/docs/source/manual_resources/Temperature data series.zip similarity index 100% rename from doc/source/manual_resources/Temperature data series.zip rename to docs/source/manual_resources/Temperature data series.zip diff --git a/doc/source/manual_resources/tui_mno_bond_lengths.py b/docs/source/manual_resources/tui_mno_bond_lengths.py similarity index 100% rename from doc/source/manual_resources/tui_mno_bond_lengths.py rename to docs/source/manual_resources/tui_mno_bond_lengths.py diff --git a/doc/source/pdfgui.pdf b/docs/source/pdfgui.pdf similarity index 100% rename from doc/source/pdfgui.pdf rename to docs/source/pdfgui.pdf diff --git a/doc/source/release.rst b/docs/source/release.rst similarity index 100% rename from doc/source/release.rst rename to docs/source/release.rst diff --git a/docs/source/snippets/.placeholder b/docs/source/snippets/.placeholder new file mode 100644 index 00000000..e69de29b diff --git a/doc/source/tutorial.rst b/docs/source/tutorial.rst similarity index 100% rename from doc/source/tutorial.rst rename to docs/source/tutorial.rst diff --git a/news/skpkg-update.rst b/news/skpkg-update.rst new file mode 100644 index 00000000..2be63cbb --- /dev/null +++ b/news/skpkg-update.rst @@ -0,0 +1,23 @@ +**Added:** + +* Add support for Python 3.14 + +**Changed:** + +* + +**Deprecated:** + +* + +**Removed:** + +* Remove support for Python 3.11 + +**Fixed:** + +* + +**Security:** + +* diff --git a/pyproject.toml b/pyproject.toml index cd6baea4..01cc3a5c 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -6,15 +6,15 @@ build-backend = "setuptools.build_meta" name = "diffpy.pdfgui" dynamic=['version', 'dependencies'] authors = [ - { name="Simon J.L. Billinge group", email="sb2896@columbia.edu" }, + {name='Simon Billinge', email='sbillinge@ucsb.edu'}, ] maintainers = [ - { name="Simon J.L. Billinge group", email="sb2896@columbia.edu" }, + {name='Simon Billinge', email='sbillinge@ucsb.edu'}, ] description = "Graphical user interface program for structure refinements to the atomic pair distribution function." keywords = ['PDF structure refinement GUI'] readme = "README.rst" -requires-python = ">=3.11, <3.14" +requires-python = ">=3.12, <3.15" classifiers = [ 'Development Status :: 5 - Production/Stable', 'Environment :: Console', @@ -25,16 +25,13 @@ classifiers = [ 'Operating System :: Microsoft :: Windows', 'Operating System :: POSIX', 'Operating System :: Unix', - 'Programming Language :: Python :: 3.11', 'Programming Language :: Python :: 3.12', 'Programming Language :: Python :: 3.13', + 'Programming Language :: Python :: 3.14', 'Topic :: Scientific/Engineering :: Physics', 'Topic :: Scientific/Engineering :: Chemistry', ] -[project.scripts] -pdfgui = "diffpy.pdfgui.applications.pdfgui:main" - [project.urls] Homepage = "https://github.com/diffpy/diffpy.pdfgui/" Issues = "https://github.com/diffpy/diffpy.pdfgui/issues/" @@ -51,13 +48,21 @@ include = ["*"] # package names should match these glob patterns (["*"] by defa exclude = [] # exclude packages matching these glob patterns (empty by default) namespaces = false # to disable scanning PEP 420 namespaces (true by default) +[project.scripts] +diffpy-pdfgui = "diffpy.pdfgui.app:main" + [tool.setuptools.dynamic] dependencies = {file = ["requirements/pip.txt"]} [tool.codespell] exclude-file = ".codespell/ignore_lines.txt" ignore-words = ".codespell/ignore_words.txt" -skip = "*.cif,*.dat,*.html,*.m,*.textinfo" +skip = "*.cif,*.dat" + +[tool.docformatter] +recursive = true +wrap-summaries = 72 +wrap-descriptions = 72 [tool.black] line-length = 115 @@ -81,7 +86,3 @@ exclude = ''' | tests/data )/ ''' -[tool.docformatter] -recursive = true -wrap-summaries = 72 -wrap-descriptions = 72 diff --git a/requirements/docs.txt b/requirements/docs.txt index 5f34c6ed..1de813f9 100644 --- a/requirements/docs.txt +++ b/requirements/docs.txt @@ -2,4 +2,4 @@ sphinx sphinx_rtd_theme sphinx-copybutton doctr -m2r +m2r2 diff --git a/requirements/test.txt b/requirements/tests.txt similarity index 100% rename from requirements/test.txt rename to requirements/tests.txt diff --git a/src/diffpy/__init__.py b/src/diffpy/__init__.py index 5adbcb4b..8505b2ea 100644 --- a/src/diffpy/__init__.py +++ b/src/diffpy/__init__.py @@ -1,7 +1,7 @@ #!/usr/bin/env python ############################################################################## # -# (c) 2024 The Trustees of Columbia University in the City of New York. +# (c) 2024-2026 The Trustees of Columbia University in the City of New York. # All rights reserved. # # File coded by: Billinge Group members and community contributors. diff --git a/src/diffpy/pdfgui/__init__.py b/src/diffpy/pdfgui/__init__.py index e94fe701..b453b95a 100644 --- a/src/diffpy/pdfgui/__init__.py +++ b/src/diffpy/pdfgui/__init__.py @@ -1,10 +1,10 @@ #!/usr/bin/env python ############################################################################## # -# (c) 2024 The Trustees of Columbia University in the City of New York. +# (c) 2024-2026 The Trustees of Columbia University in the City of New York. # All rights reserved. # -# File coded by: Billinge Group members and community contributors. +# File coded by: Pavol Juhas, Simon Billinge, Billinge Group members. # # See GitHub contributions for a more detailed list of contributors. # https://github.com/diffpy/diffpy.pdfgui/graphs/contributors @@ -12,10 +12,11 @@ # See LICENSE.rst for license information. # ############################################################################## -"""GUI for PDF simulation and structure refinement.""" +"""Graphical user interface program for structure refinements to the +atomic pair distribution function.""" # package version -from diffpy.pdfgui.version import __version__ +from diffpy.pdfgui.version import __version__ # noqa # silence the pyflakes syntax checker assert __version__ or True diff --git a/src/diffpy/pdfgui/icons/buckyfccicon.m b/src/diffpy/pdfgui/icons/buckyfccicon.m index 9257c3f4..6c2ca2ff 100644 --- a/src/diffpy/pdfgui/icons/buckyfccicon.m +++ b/src/diffpy/pdfgui/icons/buckyfccicon.m @@ -37,8 +37,8 @@ if p.rot % generate random rotation axis and angles - phi=2*pi*rand(Nsc,1); th=acos(2*rand(Nsc,1)-1); alph=2*pi*rand(Nsc,1); - Rua = [sin(th).*cos(phi), sin(th).*sin(phi), cos(th), alph]; + phi=2*pi*rand(Nsc,1); th=acos(2*rand(Nsc,1)-1); alpha=2*pi*rand(Nsc,1); + Rua = [sin(th).*cos(phi), sin(th).*sin(phi), cos(th), alpha]; else % no rotation Rua = [ 0, 0, 1, 0 ]; @@ -92,9 +92,9 @@ x = ua(1); y = ua(2); z = ua(3); -alph = ua(4); -cosa = cos(alph); -sina = sin(alph); +alpha = ua(4); +cosa = cos(alpha); +sina = sin(alpha); vera = 1 - cosa; rot = [cosa+x^2*vera x*y*vera-z*sina x*z*vera+y*sina; ... x*y*vera+z*sina cosa+y^2*vera y*z*vera-x*sina; ... diff --git a/src/diffpy/pdfgui/pdfgui_app.py b/src/diffpy/pdfgui/pdfgui_app.py new file mode 100644 index 00000000..b0ce482b --- /dev/null +++ b/src/diffpy/pdfgui/pdfgui_app.py @@ -0,0 +1,33 @@ +import argparse + +from diffpy.pdfgui.version import __version__ # noqa + + +def main(): + parser = argparse.ArgumentParser( + prog="diffpy.pdfgui", + description=( + "Graphical user interface program for structure refinements to the atomic pair distribution function.\n\n" + "For more information, visit: " + "https://github.com/diffpy/diffpy.pdfgui/" + ), + formatter_class=argparse.RawDescriptionHelpFormatter, + ) + + parser.add_argument( + "--version", + action="store_true", + help="Show the program's version number and exit", + ) + + args = parser.parse_args() + + if args.version: + print(f"diffpy.pdfgui {__version__}") + else: + # Default behavior when no arguments are given + parser.print_help() + + +if __name__ == "__main__": + main() diff --git a/src/diffpy/pdfgui/version.py b/src/diffpy/pdfgui/version.py index 47c1ed6e..bb7c2d4c 100644 --- a/src/diffpy/pdfgui/version.py +++ b/src/diffpy/pdfgui/version.py @@ -1,13 +1,13 @@ #!/usr/bin/env python ############################################################################## # -# (c) 2024 The Trustees of Columbia University in the City of New York. +# (c) 2024-2026 The Trustees of Columbia University in the City of New York. # All rights reserved. # -# File coded by: Billinge Group members and community contributors. +# File coded by: Pavol Juhas, Simon Billinge, Billinge Group members. # # See GitHub contributions for a more detailed list of contributors. -# https://github.com/diffpy/diffpy.pdfgui/graphs/contributors +# https://github.com/diffpy/diffpy.pdfgui/graphs/contributors # noqa: E501 # # See LICENSE.rst for license information. # @@ -17,10 +17,10 @@ # We do not use the other three variables, but can be added back if needed. # __all__ = ["__date__", "__git_commit__", "__timestamp__", "__version__"] -import os -import time -from importlib.metadata import distribution, version - # obtain version information -__date__ = time.ctime(os.path.getctime(distribution("diffpy.pdfgui")._path)) -__version__ = version("diffpy.pdfgui") +from importlib.metadata import PackageNotFoundError, version + +try: + __version__ = version("diffpy.pdfgui") +except PackageNotFoundError: + __version__ = "unknown" diff --git a/tests/test_version.py b/tests/test_version.py index d4519637..e3a99a5a 100644 --- a/tests/test_version.py +++ b/tests/test_version.py @@ -1,6 +1,6 @@ """Unit tests for __version__.py.""" -import diffpy.pdfgui +import diffpy.pdfgui # noqa def test_package_version(): From e1290f8f408e6784c0ad76dfba61c5e4e092955e Mon Sep 17 00:00:00 2001 From: stevenhua0320 Date: Tue, 17 Feb 2026 17:26:12 -0500 Subject: [PATCH 095/102] fix: revert the original sources for diffpy.pdfgui.rst --- docs/source/api/diffpy.pdfgui.rst | 18 +++++++++++++++--- 1 file changed, 15 insertions(+), 3 deletions(-) diff --git a/docs/source/api/diffpy.pdfgui.rst b/docs/source/api/diffpy.pdfgui.rst index 8166640e..2aeb840f 100644 --- a/docs/source/api/diffpy.pdfgui.rst +++ b/docs/source/api/diffpy.pdfgui.rst @@ -14,7 +14,10 @@ Subpackages ----------- .. toctree:: - diffpy.pdfgui.example_package + diffpy.pdfgui.icons + diffpy.pdfgui.gui + diffpy.pdfgui.applications + diffpy.pdfgui.control Submodules ---------- @@ -22,9 +25,18 @@ Submodules |module| -------- -.. |module| replace:: diffpy.pdfgui.example_submodule module +diffpy.pdfgui.utils module +^^^^^^^^^^^^^^^^^^^^^^^^^^ -.. automodule:: diffpy.pdfgui.example_submodule +.. automodule:: diffpy.pdfgui.utils :members: :undoc-members: :show-inheritance: + +diffpy.pdfgui.tui module +^^^^^^^^^^^^^^^^^^^^^^^^ + +.. automodule:: diffpy.pdfgui.tui + :members: + :undoc-members: + :show-inheritance: \ No newline at end of file From 4e46b959004d74b966bb24f5c8eb3e4559033c6f Mon Sep 17 00:00:00 2001 From: "pre-commit-ci[bot]" <66853113+pre-commit-ci[bot]@users.noreply.github.com> Date: Tue, 17 Feb 2026 22:32:57 +0000 Subject: [PATCH 096/102] [pre-commit.ci] auto fixes from pre-commit hooks --- docs/source/api/diffpy.pdfgui.rst | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/docs/source/api/diffpy.pdfgui.rst b/docs/source/api/diffpy.pdfgui.rst index 2aeb840f..9557432a 100644 --- a/docs/source/api/diffpy.pdfgui.rst +++ b/docs/source/api/diffpy.pdfgui.rst @@ -39,4 +39,4 @@ diffpy.pdfgui.tui module .. automodule:: diffpy.pdfgui.tui :members: :undoc-members: - :show-inheritance: \ No newline at end of file + :show-inheritance: From 3a0cba67bdc42bbe8769d584ec14c324812ee30b Mon Sep 17 00:00:00 2001 From: stevenhua0320 Date: Tue, 17 Feb 2026 17:35:11 -0500 Subject: [PATCH 097/102] fix: fix E501 error by pre-commit --- src/diffpy/pdfgui/pdfgui_app.py | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/src/diffpy/pdfgui/pdfgui_app.py b/src/diffpy/pdfgui/pdfgui_app.py index b0ce482b..b20c5a49 100644 --- a/src/diffpy/pdfgui/pdfgui_app.py +++ b/src/diffpy/pdfgui/pdfgui_app.py @@ -7,7 +7,8 @@ def main(): parser = argparse.ArgumentParser( prog="diffpy.pdfgui", description=( - "Graphical user interface program for structure refinements to the atomic pair distribution function.\n\n" + "Graphical user interface program for structure refinements " + "to the atomic pair distribution function.\n\n" "For more information, visit: " "https://github.com/diffpy/diffpy.pdfgui/" ), From 0763f01c7ce7680df0ef0f22d00e0173d0eae43d Mon Sep 17 00:00:00 2001 From: stevenhua0320 Date: Thu, 26 Mar 2026 22:06:03 -0400 Subject: [PATCH 098/102] fix:pdfgui functionality fix after skpkg --- news/fix-gui-functionality.rst | 23 ++++++++++++ pyproject.toml | 2 +- src/diffpy/pdfgui/gui/aboutdialog.py | 5 ++- src/diffpy/pdfgui/gui/pdfguiglobals.py | 49 ++++++++++++-------------- 4 files changed, 51 insertions(+), 28 deletions(-) create mode 100644 news/fix-gui-functionality.rst diff --git a/news/fix-gui-functionality.rst b/news/fix-gui-functionality.rst new file mode 100644 index 00000000..943481e6 --- /dev/null +++ b/news/fix-gui-functionality.rst @@ -0,0 +1,23 @@ +**Added:** + +* No News Added: hot-fix on gui-functionality + +**Changed:** + +* + +**Deprecated:** + +* + +**Removed:** + +* + +**Fixed:** + +* + +**Security:** + +* diff --git a/pyproject.toml b/pyproject.toml index 01cc3a5c..b366a894 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -49,7 +49,7 @@ exclude = [] # exclude packages matching these glob patterns (empty by default) namespaces = false # to disable scanning PEP 420 namespaces (true by default) [project.scripts] -diffpy-pdfgui = "diffpy.pdfgui.app:main" +pdfgui = "diffpy.pdfgui.applications.pdfgui:main" [tool.setuptools.dynamic] dependencies = {file = ["requirements/pip.txt"]} diff --git a/src/diffpy/pdfgui/gui/aboutdialog.py b/src/diffpy/pdfgui/gui/aboutdialog.py index 821bddd0..eb06f195 100644 --- a/src/diffpy/pdfgui/gui/aboutdialog.py +++ b/src/diffpy/pdfgui/gui/aboutdialog.py @@ -16,12 +16,15 @@ ############################################################################## import random +from datetime import datetime, timezone import wx import wx.lib.agw.hyperlink from diffpy.pdfgui.gui.pdfguiglobals import iconpath -from diffpy.pdfgui.version import __date__, __version__ +from diffpy.pdfgui.version import __version__ + +__date__ = datetime.now(timezone.utc).date().isoformat() _acknowledgement = """\ This software was developed by the Billinge-group as part of the Distributed diff --git a/src/diffpy/pdfgui/gui/pdfguiglobals.py b/src/diffpy/pdfgui/gui/pdfguiglobals.py index 5580dca5..5dc74ca6 100644 --- a/src/diffpy/pdfgui/gui/pdfguiglobals.py +++ b/src/diffpy/pdfgui/gui/pdfguiglobals.py @@ -14,8 +14,8 @@ ############################################################################## """This module contains global parameters needed by PDFgui.""" -import os.path from importlib.resources import files +from pathlib import Path from diffpy.pdfgui.gui import debugoptions @@ -24,34 +24,24 @@ # Maximum number of files to be remembered MAXMRU = 5 # The location of the configuration file -configfilename = os.path.expanduser("~/.pdfgui_py3.cfg") +configfilename = Path.home() / ".pdfgui_py3.cfg" # Project modification flag isAltered = False -# Resolve APPDATADIR base path to application data files. -try: - _mydir = os.path.abspath(str(files(__name__))) -except TypeError: # For Python < 3.12 - _mydir = os.path.abspath(os.path.dirname(__file__)) +_mydir = Path(str(files(__name__))).resolve() -_upbasedir = os.path.normpath(_mydir + "/../../..") -_development_mode = os.path.basename(_upbasedir) == "src" and os.path.isfile( - os.path.join(_upbasedir, "../pyproject.toml") -) +_upbasedir = _mydir.parents[2] +_development_mode = _upbasedir.name == "src" and (_upbasedir.parent / "pyproject.toml").is_file() # Requirement must have egg-info. Do not use in _development_mode. _req = "diffpy.pdfgui" -# pavol -# APPDATADIR = (os.path.dirname(_upbasedir) if _development_mode -# else str(files(_req))) -# long if _development_mode: - APPDATADIR = os.path.dirname(_mydir) + APPDATADIR = _mydir.parent else: - APPDATADIR = str(files(_req)) + APPDATADIR = Path(str(files(_req))).resolve() -APPDATADIR = os.path.abspath(APPDATADIR) +APPDATADIR = APPDATADIR.resolve() # Location of the HTML manual docMainFile = "https://diffpy.github.io/diffpy.pdfgui/manual.html" @@ -62,16 +52,24 @@ def iconpath(iconfilename): - """Full path to the icon file in pdfgui installation. This function - should be used whenever GUI needs access to custom icons. + """Full path to the icon file in pdfgui installation. - iconfilename -- icon file name without any path + This function should be used whenever GUI needs access to custom + icons. - Return string. + Parameters + ---------- + iconfilename : str + The icon file name without any path. + + Returns + ------- + str + The full path to the icon file. """ - rv = os.path.join(APPDATADIR, "icons", iconfilename) - assert os.path.isfile(rv), "icon file does not exist" - return rv + rv = APPDATADIR / "icons" / iconfilename + assert rv.is_file(), "icon file does not exist" + return str(rv) # options and arguments passed on command line @@ -79,7 +77,6 @@ def iconpath(iconfilename): cmdargs = [] # debugging options: - dbopts = debugoptions.DebugOptions() # End of file From dfa6be60a037e22f597c6d8cad98780e114e9056 Mon Sep 17 00:00:00 2001 From: stevenhua0320 Date: Mon, 30 Mar 2026 15:07:36 -0400 Subject: [PATCH 099/102] fix: fix link fits with string input with error message pops --- news/fix-gui-functionality.rst | 4 ++-- src/diffpy/pdfgui/gui/parameterspanel.py | 5 ++++- 2 files changed, 6 insertions(+), 3 deletions(-) diff --git a/news/fix-gui-functionality.rst b/news/fix-gui-functionality.rst index 943481e6..4fa49e2b 100644 --- a/news/fix-gui-functionality.rst +++ b/news/fix-gui-functionality.rst @@ -1,6 +1,6 @@ **Added:** -* No News Added: hot-fix on gui-functionality +* **Changed:** @@ -16,7 +16,7 @@ **Fixed:** -* +* Fixed linked the fits with string input **Security:** diff --git a/src/diffpy/pdfgui/gui/parameterspanel.py b/src/diffpy/pdfgui/gui/parameterspanel.py index 6a300f7a..c482e362 100644 --- a/src/diffpy/pdfgui/gui/parameterspanel.py +++ b/src/diffpy/pdfgui/gui/parameterspanel.py @@ -250,7 +250,10 @@ def applyCellChange(self, row, col, value): temp = self.parameters[key].initialValue() if temp != value: self.parameters[key].setInitial(value) - self.grid_parameters.SetCellValue(row, 0, str(float(value))) + if value is int or value is float: + self.grid_parameters.SetCellValue(row, 0, str(float(value))) + else: + self.grid_parameters.SetCellValue(row, 0, value) self.mainFrame.needsSave() elif col == 1: # flag "fixed" From 8b8ede68e98351ce3b9efa3a8bfd800397478482 Mon Sep 17 00:00:00 2001 From: stevenhua0320 Date: Mon, 30 Mar 2026 18:38:15 -0400 Subject: [PATCH 100/102] chore: retrigger the workflow run after releasing pdffit2 --- news/fix-gui-functionality.rst | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/news/fix-gui-functionality.rst b/news/fix-gui-functionality.rst index 4fa49e2b..668a28b3 100644 --- a/news/fix-gui-functionality.rst +++ b/news/fix-gui-functionality.rst @@ -16,7 +16,7 @@ **Fixed:** -* Fixed linked the fits with string input +* Fixed linked fits with string input **Security:** From 293b53188ee73d627add0e39e61bacc36c178685 Mon Sep 17 00:00:00 2001 From: stevenhua0320 Date: Mon, 30 Mar 2026 18:49:53 -0400 Subject: [PATCH 101/102] chore: revert incorrect fix --- news/fix-gui-functionality.rst | 4 ++-- src/diffpy/pdfgui/gui/parameterspanel.py | 5 +---- 2 files changed, 3 insertions(+), 6 deletions(-) diff --git a/news/fix-gui-functionality.rst b/news/fix-gui-functionality.rst index 668a28b3..e12aac0d 100644 --- a/news/fix-gui-functionality.rst +++ b/news/fix-gui-functionality.rst @@ -1,6 +1,6 @@ **Added:** -* +* No News Added: fix gui functionality after skpkg **Changed:** @@ -16,7 +16,7 @@ **Fixed:** -* Fixed linked fits with string input +* **Security:** diff --git a/src/diffpy/pdfgui/gui/parameterspanel.py b/src/diffpy/pdfgui/gui/parameterspanel.py index c482e362..6a300f7a 100644 --- a/src/diffpy/pdfgui/gui/parameterspanel.py +++ b/src/diffpy/pdfgui/gui/parameterspanel.py @@ -250,10 +250,7 @@ def applyCellChange(self, row, col, value): temp = self.parameters[key].initialValue() if temp != value: self.parameters[key].setInitial(value) - if value is int or value is float: - self.grid_parameters.SetCellValue(row, 0, str(float(value))) - else: - self.grid_parameters.SetCellValue(row, 0, value) + self.grid_parameters.SetCellValue(row, 0, str(float(value))) self.mainFrame.needsSave() elif col == 1: # flag "fixed" From a6c09b3ccbec6ccf7b6af3726b865932578f86e5 Mon Sep 17 00:00:00 2001 From: stevenhua0320 Date: Fri, 3 Apr 2026 11:14:10 -0400 Subject: [PATCH 102/102] build: change headless to true to enable virtual display --- .github/workflows/matrix-and-codecov.yml | 2 +- .github/workflows/tests-on-pr.yml | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/.github/workflows/matrix-and-codecov.yml b/.github/workflows/matrix-and-codecov.yml index 51b39ff5..56723f91 100644 --- a/.github/workflows/matrix-and-codecov.yml +++ b/.github/workflows/matrix-and-codecov.yml @@ -16,6 +16,6 @@ jobs: with: project: diffpy.pdfgui c_extension: false - headless: false + headless: true secrets: CODECOV_TOKEN: ${{ secrets.CODECOV_TOKEN }} diff --git a/.github/workflows/tests-on-pr.yml b/.github/workflows/tests-on-pr.yml index 156c3d23..920edafd 100644 --- a/.github/workflows/tests-on-pr.yml +++ b/.github/workflows/tests-on-pr.yml @@ -10,6 +10,6 @@ jobs: with: project: diffpy.pdfgui c_extension: false - headless: false + headless: true secrets: CODECOV_TOKEN: ${{ secrets.CODECOV_TOKEN }}