diff --git a/.buildinfo b/.buildinfo new file mode 100644 index 00000000..b70fe760 --- /dev/null +++ b/.buildinfo @@ -0,0 +1,4 @@ +# Sphinx build info version 1 +# This file records the configuration used when building these files. When it is not found, a full rebuild will be done. +config: 51bb617e78492efc3b8c5d5fa88a542c +tags: 645f666f9bcd5a90fca523b33c5a78b7 diff --git a/.codecov.yml b/.codecov.yml deleted file mode 100644 index 4af5eb24..00000000 --- a/.codecov.yml +++ /dev/null @@ -1,14 +0,0 @@ -coverage: - 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 - -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 deleted file mode 100644 index 07fa7c8c..00000000 --- a/.codespell/ignore_lines.txt +++ /dev/null @@ -1,2 +0,0 @@ -;; 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 deleted file mode 100644 index 749b99e2..00000000 --- a/.codespell/ignore_words.txt +++ /dev/null @@ -1,14 +0,0 @@ -;; 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 - -;; library used for Python package release, no longer used -rever diff --git a/.flake8 b/.flake8 deleted file mode 100644 index 88077af0..00000000 --- a/.flake8 +++ /dev/null @@ -1,13 +0,0 @@ -# As of now, flake8 does not natively support configuration via pyproject.toml -# https://github.com/microsoft/vscode-flake8/issues/135 -[flake8] -exclude = - .git, - __pycache__, - build, - dist, - docs/source/conf.py -max-line-length = 79 -# 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/.github/ISSUE_TEMPLATE/bug_feature.md b/.github/ISSUE_TEMPLATE/bug_feature.md deleted file mode 100644 index b3454deb..00000000 --- a/.github/ISSUE_TEMPLATE/bug_feature.md +++ /dev/null @@ -1,16 +0,0 @@ ---- -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 deleted file mode 100644 index 6107962c..00000000 --- a/.github/ISSUE_TEMPLATE/release_checklist.md +++ /dev/null @@ -1,46 +0,0 @@ ---- -name: Release -about: Checklist and communication channel for PyPI and GitHub release -title: "Ready for PyPI/GitHub release" -labels: "release" -assignees: "" ---- - -### 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 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. - -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:///`. -- [ ] Successfully run all tests, tutorial examples or do functional testing. - -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 the maintainer if you have questions. -- [ ] Tag the maintainer 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/PULL_REQUEST_TEMPLATE/pull_request_template.md b/.github/PULL_REQUEST_TEMPLATE/pull_request_template.md deleted file mode 100644 index 1099d862..00000000 --- a/.github/PULL_REQUEST_TEMPLATE/pull_request_template.md +++ /dev/null @@ -1,15 +0,0 @@ -### 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 deleted file mode 100644 index 27fe04c1..00000000 --- a/.github/workflows/build-wheel-release-upload.yml +++ /dev/null @@ -1,18 +0,0 @@ -name: Release (GitHub/PyPI) and Deploy Docs - -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: scikit-package/release-scripts/.github/workflows/_build-wheel-release-upload.yml@v0 - with: - project: diffpy.morph - c_extension: false - 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 deleted file mode 100644 index b999887f..00000000 --- a/.github/workflows/check-news-item.yml +++ /dev/null @@ -1,12 +0,0 @@ -name: Check for News - -on: - pull_request_target: - branches: - - main - -jobs: - check-news-item: - uses: scikit-package/release-scripts/.github/workflows/_check-news-item.yml@v0 - with: - project: diffpy.morph diff --git a/.github/workflows/matrix-and-codecov-on-merge-to-main.yml b/.github/workflows/matrix-and-codecov-on-merge-to-main.yml deleted file mode 100644 index 44a8a179..00000000 --- a/.github/workflows/matrix-and-codecov-on-merge-to-main.yml +++ /dev/null @@ -1,18 +0,0 @@ -name: CI - -on: - 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.morph - c_extension: false - headless: false - secrets: - CODECOV_TOKEN: ${{ secrets.CODECOV_TOKEN }} diff --git a/.github/workflows/publish-docs.yml b/.github/workflows/publish-docs.yml deleted file mode 100644 index 91ed4241..00000000 --- a/.github/workflows/publish-docs.yml +++ /dev/null @@ -1,13 +0,0 @@ -name: Deploy Documentation on Release - -on: - workflow_dispatch: - -jobs: - docs: - uses: scikit-package/release-scripts/.github/workflows/_release-docs.yml@v0 - with: - project: diffpy.morph - python_version: 3.13 - c_extension: false - headless: false diff --git a/.github/workflows/tests-on-pr.yml b/.github/workflows/tests-on-pr.yml deleted file mode 100644 index 9d7879ea..00000000 --- a/.github/workflows/tests-on-pr.yml +++ /dev/null @@ -1,15 +0,0 @@ -name: Tests on PR - -on: - pull_request: - workflow_dispatch: - -jobs: - tests-on-pr: - uses: scikit-package/release-scripts/.github/workflows/_tests-on-pr.yml@v0 - with: - project: diffpy.morph - c_extension: false - headless: false - secrets: - CODECOV_TOKEN: ${{ secrets.CODECOV_TOKEN }} diff --git a/.gitignore b/.gitignore deleted file mode 100644 index 099e2948..00000000 --- a/.gitignore +++ /dev/null @@ -1,93 +0,0 @@ -# Byte-compiled / optimized / DLL files -__pycache__/ -*.py[cod] -*$py.class - -# C extensions -*.so - -# Distribution / packaging -.Python -env/ -build/ -_build/ -develop-eggs/ -dist/ -downloads/ -eggs/ -.eggs/ -lib/ -lib64/ -parts/ -sdist/ -var/ -venv/ -*.egg-info/ -.installed.cfg -*.egg -bin/ -temp/ -tags/ -errors.err - -# PyInstaller -# Usually these files are written by a python script from a template -# before PyInstaller builds the exe, so as to inject date/other infos into it. -*.manifest -*.spec - -# Installer logs -pip-log.txt -pip-delete-this-directory.txt -MANIFEST - -# Unit test / coverage reports -htmlcov/ -.tox/ -.coverage -.coverage.* -.cache -nosetests.xml -coverage.xml -*,cover -.hypothesis/ - -# Translations -*.mo -*.pot - -# Mr Developer -.mr.developer.cfg -.project -.pydevproject - -# Django stuff: -*.log - -# Sphinx documentation -docs/build/ -docs/source/generated/ - -# pytest -.pytest_cache/ - -# PyBuilder -target/ - -# Editor files -# mac -.DS_Store -*~ - -# vim -*.swp -*.swo - -# pycharm -.idea/ - -# VSCode -.vscode/ - -# Ipython Notebook -.ipynb_checkpoints diff --git a/.isort.cfg b/.isort.cfg deleted file mode 100644 index 86f162b8..00000000 --- a/.isort.cfg +++ /dev/null @@ -1,5 +0,0 @@ -[settings] -# Keep import statement below line_length character limit -line_length = 79 -multi_line_output = 3 -include_trailing_comma = True diff --git a/docs/source/_static/.placeholder b/.nojekyll similarity index 100% rename from docs/source/_static/.placeholder rename to .nojekyll diff --git a/.pre-commit-config.yaml b/.pre-commit-config.yaml deleted file mode 100644 index 0e4a84d1..00000000 --- a/.pre-commit-config.yaml +++ /dev/null @@ -1,66 +0,0 @@ -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 - - 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: - - 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] - - repo: https://github.com/codespell-project/codespell - rev: v2.3.0 - hooks: - - 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/.readthedocs.yaml b/.readthedocs.yaml deleted file mode 100644 index aaa88895..00000000 --- a/.readthedocs.yaml +++ /dev/null @@ -1,13 +0,0 @@ -version: 2 - -build: - os: "ubuntu-22.04" - tools: - python: "latest" - -python: - install: - - requirements: requirements/docs.txt - -sphinx: - configuration: docs/source/conf.py diff --git a/AUTHORS.rst b/AUTHORS.rst deleted file mode 100644 index f7aca6d3..00000000 --- a/AUTHORS.rst +++ /dev/null @@ -1,10 +0,0 @@ -Authors -======= - -Billinge Group and community contributors. - -Contributors ------------- - -For a list of contributors, visit -https://github.com/diffpy/diffpy.morph/graphs/contributors diff --git a/CHANGELOG.rst b/CHANGELOG.rst deleted file mode 100644 index 5862f592..00000000 --- a/CHANGELOG.rst +++ /dev/null @@ -1,169 +0,0 @@ -============= -Release notes -============= - -.. current developments - -0.3.1 -===== - -**Fixed:** - -* Applying a function with no extrapolation no longer produces an error. - - -0.3.0 -===== - -**Added:** - -* Tutorials for wrapping PDFgetx3 and PyFai with funcxy. -* morphfuncx added: apply a function to the grid of your morphed function; this function should maintain the monotonic increasing nature of the grid -* morphfuncxy added: apply a general function which can modify both the ordinate and abscissa; useful when applying fourier transform or integration functions -* There is now an option to save the difference curve. This is computed on the common interval between the two curves. -* Raise ``ValueError`` if the number of shared grid points between morphed and target functions is less than the number of parameters. -* Enable ``diffpy.morph`` to detect extrapolation. -* Warnings added to `squeeze` morph if the squeeze causes the grid to become non-monotonic. - -**Changed:** - -* Removed PDF-specific language from all plotting functions. -* The interpolation of the morphed/objective function onto the target function grid is now done at the end of the morphing chain. Prior, it was done before. This change is desirable as the target function grid may be much smaller/larger than that of the objective, but a morph (e.g. stretch) accounts for that difference. Then, we ensure the morph is done before we regrid for comparison. -* Changed tutorial language away from PDF-specific names -* Names of rmin, rmax, rstep renamed to xmin, xmax, xstep -* Removed PDF-specific labels from plotting functions -* Exclude option in morphpy now takes in a list of morphs to exclude rather than excluding a single morph. -* For diffpy.morph developers: both morphpy functions now have shared code in a separate function for easier maintenance. - -**Fixed:** - -* Tutorial examples for funcxy and pyfai now run properly. -* Docstring for kwargs updated from dict to Any since various input types from kwargs are possible (e.g. a list/tuple for squeeze, a tuple for funcy, a float for smear-pdf). This should remove the warning that inputs are not dicts. -* When transforming from the RDF to PDF in the smear-pdf morph, we incorrectly referenced the target grid zero point, when we should be referencing the morph grid zero point. This would lead to the morph PDF being set to zero on a point corresponding to when the target PDF grid value is zero. The correct behavior is for the morph PDF to be set to zero when the morph PDF grid value is zero. This has been fixed. -* All morph inputs are now outputted for multiple morphs/targets. -* Docstrings updated for better clarity. -* MorphRGrid can now handle grids denser than 1e-08. Previously, it was possible that multiple points on the intersection range could be excluded. -* Only give user extrapolation warning after refinement. - -**Security:** - -* Removed subprocess calls in test functions. - - -0.2.0 -===== - -**Added:** - -* Added a tutorial for MorphFuncy -* Functionality for refining lists and dictionaries -* Add docformatter config to pyproject.toml -* Python interfacing to call PDFmorph -* Returns dictionary of morph metrics (dict) and the r, gr pair for plotting or further manipulation -* General morph function that applies a user-supplied Python function to the y-coordinates of morph data -* Spelling check via Codespell in pre-commit -* Coverage report in each PR -* Added tutorial for MorphSqueeze and MorphFuncy -* Polynomial squeeze of x-axis of morphed data -* --multiple-morphs: morph multiple files against a single target -* New --smear option applies the smear morph directly to the function (without transforming to RDF). -* Support for python 3.13 -* manual information is added into online docs. -* Option to set tolerance for the morph refinement (default 1e-08). -* Squeeze morph now added to CLI. -* Error thrown when squeeze morph given improper inputs. -* Shifting morph for vertical and horizontal shifts. - -**Changed:** - -* Paths to diffpy.utils.parsers functions made explicitly to the file level. -* Changed docstrings location for MorphFuncy and MorphSqueeze -* Typo fixes in documentation. -* Tutorial documentation files split into three sections. -* --multiple changed to --multiple-targets for clarity -* Former --smear option renamed to --smear-pdf (converts PDF to RDF before applying the smear morph). -* Renamed PDFmorph to diffpy.morph -* Stretch disabled when squeeze is above polynomial order 0. -* Horizontal shift morph disabled when squeeze is enabled. -* Squeeze morph now removes duplicate/repeated and trailing commas before parsing. -* Swap colors for morph and target. Morph is now blue and target red. - -**Fixed:** - -* add temperature field to tutorial/additionalData. -* Multiple morphs/targets used to break given multiple subdirectories. -* reduce the line width limit to 79 -* Support ``scikit-package`` Level 5 standard (https://scikit-package.github.io/scikit-package/). -* import `loadData` and `deserialize_data` directly to integrate with `diffpy.utils(3.6.0)` - -**Removed:** - -* diffpy.morph manual removed. -* Support for python 3.10 -* manual. - - -0.1.3 -===== - -**Added:** - -* Add GitHub action to build wheel, release, upload. -* Add issue and bug report templates. - -**Changed:** - -* README file installation instructions updated. - -**Fixed:** - -* Mathematical error in manual - - -0.1.2 -===== - -**Changed:** - -* downgraded matplotlib requirement to matplotlib-base -* updated imports of bg-mpl-stylesheets for latest release of that code - - - -0.1.1 -===== - - - -0.1.1 -===== - -**Fixed:** - -* README title so that it is valid syntax for uploading to PyPi - - - -0.1.0 -===== - -**Added:** - -* Add ability to perform multiple morphs in one call using --multiple. - * A FILE is morphed against every file in a given DIRECTORY. - * Can sort PDFs by some field parameter in the header using --sort-by. - * Can also find the field from some serialized metadata file using --serial-file. -* pdfmorph python function call, which reproduce the application - -**Changed:** - -* Can now use --verbose tag to limit amount of header information - - - -v0.0.1 -==================== - -**Changed:** - -* Fixed rever GH address diff --git a/CITATION.cff b/CITATION.cff deleted file mode 100644 index bfdaca5a..00000000 --- a/CITATION.cff +++ /dev/null @@ -1,57 +0,0 @@ -cff-version: 1.2.0 -title: diffpy.morph -message: >- - If you use this software, please cite the manuscript - associated with this repository (will be included here - when published). -type: software -authors: - - given-names: Andrew - family-names: Yang - email: ayang2@caltech.edu - affiliation: Caltech - orcid: "https://orcid.org/0000-0003-0553-715X" - - given-names: Christopher - family-names: Farrow - orcid: "https://orcid.org/0000-0001-5768-6654" - - given-names: Chia-Hao - family-names: Liu - affiliation: Columbia University - orcid: "https://orcid.org/0000-0002-3216-0354" - - given-names: Luis - family-names: Kitsu - orcid: "https://orcid.org/0000-0002-9292-4416" - affiliation: University of Colorado Boulder - email: Luis.Kitsu@echemes.ethz.ch - - given-names: Simon - family-names: Billinge - email: sb2896@columbia.edu - affiliation: Columbia University - orcid: "https://orcid.org/0000-0002-9734-4998" -abstract: >- - diffpy.morph is an open-source and free-to-use Python - package that increases the insight researchers can obtain - when comparing experimentally measured 1D functions such - as diffraction patterns and atomic distribution functions - (PDFs). For example, it is often difficult to identify - whether or not structural changes have occurred between - two diffraction patterns or PDFs of the same material - measured at different temperatures due to the presence of - benign thermal effects such as lattice expansion and - increased atomic motion. These contribute large signals in - the difference curves and Rw factors when comparing two - curves, which can hide small but significant structural - changes. diffpy.morph does its best to correct for these - benign effects by applying simple transformations, or - “morphs”, to a diffraction pattern or PDF prior to - comparison. Other morphs are also possible such as - corrections for nanoparticle shape effects on the PDF. - diffpy.morph is model-independent and also could be used - on other non-diffraction spectra, though it has not been - extensively tested beyond powder diffraction patterns - and the PDF. -keywords: - - diffpy - - pdf - - data interpretation -license: BSD-3-Clause diff --git a/CODE-OF-CONDUCT.rst b/CODE-OF-CONDUCT.rst deleted file mode 100644 index e8199ca5..00000000 --- a/CODE-OF-CONDUCT.rst +++ /dev/null @@ -1,133 +0,0 @@ -===================================== - 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 -sb2896@columbia.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/LICENSE.rst b/LICENSE.rst deleted file mode 100644 index 748d7e06..00000000 --- a/LICENSE.rst +++ /dev/null @@ -1,29 +0,0 @@ -BSD 3-Clause License - -Copyright (c) 2024-2025, 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/MANIFEST.in b/MANIFEST.in deleted file mode 100644 index f1a78eec..00000000 --- a/MANIFEST.in +++ /dev/null @@ -1,12 +0,0 @@ -graft src -graft tests -graft requirements - -include AUTHORS.rst LICENSE*.rst README.rst - -# 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 deleted file mode 100644 index 3a77b607..00000000 --- a/README.rst +++ /dev/null @@ -1,191 +0,0 @@ -|Icon| |title|_ -=============== - -.. |title| replace:: diffpy.morph -.. _title: https://diffpy.github.io/diffpy.morph - -.. |Icon| image:: https://avatars.githubusercontent.com/diffpy - :target: https://diffpy.github.io/diffpy.morph - :height: 100px - -|PyPI| |Forge| |PythonVersion| |PR| - -|CI| |Codecov| |Black| |Tracking| - -.. |Black| image:: https://img.shields.io/badge/code_style-black-black - :target: https://github.com/psf/black - -.. |CI| image:: https://github.com/diffpy/diffpy.morph/actions/workflows/matrix-and-codecov-on-merge-to-main.yml/badge.svg - :target: https://github.com/diffpy/diffpy.morph/actions/workflows/matrix-and-codecov-on-merge-to-main.yml - -.. |Codecov| image:: https://codecov.io/gh/diffpy/diffpy.morph/branch/main/graph/badge.svg - :target: https://codecov.io/gh/diffpy/diffpy.morph - -.. |Forge| image:: https://img.shields.io/conda/vn/conda-forge/diffpy.morph - :target: https://anaconda.org/conda-forge/diffpy.morph - -.. |PR| image:: https://img.shields.io/badge/PR-Welcome-29ab47ff - -.. |PyPI| image:: https://img.shields.io/pypi/v/diffpy.morph - :target: https://pypi.org/project/diffpy.morph/ - -.. |PythonVersion| image:: https://img.shields.io/pypi/pyversions/diffpy.morph - :target: https://pypi.org/project/diffpy.morph/ - -.. |Tracking| image:: https://img.shields.io/badge/issue_tracking-github-blue - :target: https://github.com/diffpy/diffpy.morph/issues - -Python package for manipulating and comparing diffraction data. - -``diffpy.morph`` is a Python software package designed to increase the insight -researchers can obtain from measured data including diffraction data -and atomic pair distribution functions -(PDFs) in a model-independent way. For example, the program was designed to help a -researcher answer the question: "Has my material undergone a phase -transition between these two measurements?" - -One approach is to compare the two diffraction patterns in a plot -and view the difference curve underneath. However, significant signal can -be seen in the difference curve from benign effects such as thermal expansion -(peak shifts) and increased thermal motion (peak broadening) or a change in -scale due to differences in incident flux, for example. ``diffpy.morph`` will -do its best to correct for these benign effects before computing and -plotting the difference curve. One measured function (typically that collected -at higher temperature) is identified as the target function and the second -function is then morphed by "stretching" (changing the r-axis to simulate a -uniform lattice expansion), "smearing" (broadening peaks through a -uniform convolution to simulate increased thermal motion), and "scaling" -(self-explanatory). ``diffpy.morph`` will vary the amplitude of the morphing -transformations to obtain the best fit between the morphed and the target -functions, then plot them on top of each other with the difference plotted -below. - -There are also a few other morphing transformations in the program. - -Finally, we note that ``diffpy.morph`` should work on other spectra, -though it has not been extensively tested beyond spectral data and the PDF. - - -For more information about the diffpy.morph library, please consult our `online documentation `_. - -Citation --------- - -If you use diffpy.morph in a scientific publication, we would like you to cite this package as - - -"diffpy.morph: Python tools for model independent comparisons between sets of 1D functions" by -Andrew Yang, Luis Kitsu Iglesias, Michael F. Toney, Samuel D. Marks, Joshua Safin, Vivian R. K. Wall, -Katherine Page, Naomi S. Ginsberg, Dillon Hanlon, Nicholas Leonard, Samuel W. Teitelbaum, -Timothy B. van Driel, Chia-Hao Liu, Soham Banerjee, Christopher L. Farrow, Pavol Juhas, -Emil S. Bozin, Simon J. L. Billinge, to be published. - -Installation ------------- - -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. :: - - 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.morph_env`` :: - - conda create -n diffpy.morph_env diffpy.morph - conda activate diffpy.morph_env - -To confirm that the installation was successful, type :: - - python -c "import diffpy.morph; print(diffpy.morph.__version__)" - -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.morph_env`` environment, we will also have to install dependencies :: - - pip install -r https://raw.githubusercontent.com/diffpy/diffpy.morph/main/requirements/pip.txt - -and then install the package :: - - pip install diffpy.morph - -If you prefer to install from sources, after installing the dependencies, obtain the source archive from -`GitHub `_. Once installed, ``cd`` into your ``diffpy.morph`` directory -and run the following :: - - pip install . - -Getting Started ---------------- - -You may consult our `online documentation `_ for tutorials and API references. - -USING diffpy.morph ------------------- - -For detailed instructions and full tutorial, see our `website `. - -Once the required software, including ``diffpy.morph`` is all installed, open -up a terminal and check installation has worked properly by running :: - - source activate diffpy.morph_env #if the environment isn't already active - diffpy.morph -h #get some helpful information - diffpy.morph --version - -If installed correctly, this last command should return the version -of ``diffpy.morph`` that you have installed on your system. To begin using -``diffpy.morph``, run a command like :: - - diffpy.morph - -where both files are text files which contain two-column data, such as ``.gr`` -or ``.cgr`` files that are produced by ``PDFgetX2``, ``PDFgetX3``, -or ``PDFgui``. File extensions other than ``.gr`` or ``.cgr``, -but with the same content structure, also work with ``diffpy.morph``. - -Enjoy! - - -Support and Contribute ----------------------- - -`Diffpy user group `_ is the discussion forum for general questions and discussions about the use of diffpy.morph. Please join the diffpy.morph users community by joining the Google group. The diffpy.morph 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 `_. - -Feel free to fork the project and contribute. To install diffpy.morph -in a development mode, with its sources being directly used by Python -rather than copied to a package directory, use the following in the root -directory :: - - pip install -e . - -To ensure code quality and to prevent accidental commits into the default branch, please set up the use of our pre-commit -hooks. - -1. Install pre-commit in your working environment by running ``conda install pre-commit``. - -2. Initialize pre-commit (one time only) ``pre-commit install``. - -Thereafter your code will be linted by black and isort and checked against flake8 before you can commit. -If it fails by black or isort, just rerun and it should pass (black and isort will modify the files so should -pass after they are modified). If the flake8 test fails please see the error messages and fix them manually before -trying to commit again. - -Improvements and fixes are always appreciated. - -Before contributing, please read our `Code of Conduct `_. - -Contact -------- - -For more information on diffpy.morph please visit the project `web-page `_ or email Simon J.L. Billinge group at sb2896@columbia.edu. - -Acknowledgements ----------------- - -``diffpy.morph`` is built and maintained with `scikit-package `_. diff --git a/TUTORIAL.rst b/TUTORIAL.rst deleted file mode 100644 index 86b8a06d..00000000 --- a/TUTORIAL.rst +++ /dev/null @@ -1,187 +0,0 @@ -diffpy.morph Tutorial -##################### - -Welcome! This will be a quick tutorial to accquaint users with ``diffpy.morph`` -and some of what it can do. - -As we described in the README and installation instructions, please make -sure that you are familiar with working with your command line terminal -before using this application. - -Before you've started this tutorial, please ensure that you've installed -all necessary software and dependencies. - -Basic diffpy.morph Workflow ---------------------------- - - 1. Open your Terminal or Command Prompt. - - 2. It it's not active already, activate your ``diffpy.morph``-equipped - conda environment by typing in :: - - source activate - - on Linux or ``activate `` on Windows. - - * If you need to list your available conda environments, - run the command ``conda info --envs`` or - ``conda env list`` - - * Run the ``diffpy.morph --help`` command and read over the - info on that page for a brief overview of some of what we will - explore in this tutorial. - - 3. Using the ``mkdir`` command, create a directory where you'll - store the tutorial PDF files and use the ``cd`` command to change - into that directory. You can download the tutorial files - :download:`here `_ - program. - - 4. First, we will run the ``diffpy.morph`` application without any morphing - and only using one PDF. Type the following command into your - Command Line :: - - diffpy.morph darkSub_rh20_C_01.gr darkSub_rh20_C_01.gr - - This should produce two PDF curves which are congruent, resulting - in a flat green line underneath them. - - 5. Now, we will see ``diffpy.morph`` run with two different PDFs and no - morphing. Type the following command into your command line :: - - diffpy.morph darkSub_rh20_C_01.gr darkSub_rh20_C_44.gr - - Without morphing, the difference Rw = 0.407. This indicates that - the two PDFs vary drastically. - - * While running the ``diffpy.morph`` command, it is important - to remember that the first PDF file argument you provide - (in this case, ``darkSub_rh20_C_01.gr``) is the PDF which - will get morphed, while the second PDF file argument you - provide (here, ``darkSub_rh20_C_44.gr``) is the PDF which - acts as the model and does not get morphed. Hereinafter, - we will refer to the first PDF argument as the "morph" - and the second as the "target", as the ``diffpy.morph`` display - does. - - 6. Now, we will start the morphing process, which requires us to - provide initial guesses for our scaling factor, Gaussian smear, - and stretch, separately. We will start with the scaling factor. - Begin by typing the command :: - - diffpy.morph --scale=2 -a darkSub_rh20_C_01.gr darkSub_rh20_C_44.gr - - Now, the difference Rw = 1.457, a significant increase from our - value previously. We must modify our initial value for the - scaling factor and do so until we see a reduction in the - difference Rw from the unmorphed value. Type :: - - diffpy.morph --scale=0.9 -a darkSub_rh20_C_01.gr darkSub_rh20_C_44.gr - - The difference Rw is now 0.351, lower than our unmorphed - example's value. To see ``diffpy.morph`` optimize the scale factor, - simply drop ``-a`` from the command and type :: - - diffpy.morph --scale=0.9 darkSub_rh20_C_01.gr darkSub_rh20_C_44.gr - - ``diffpy.morph``, given a reasonable initial guess, will use find the - optimal value for each morphing feature. Here, we see that - ``diffpy.morph`` displays ``scale = 0.799025`` in the command prompt, - meaning that it has found this to be the most optimal value for - the scale factor. The difference Rw = 0.330, indicating a - better fit than our reasonable initial guess. - - * It is the choice of the user whether or not to run values - before removing ``-a`` when analyzing data with ``diffpy.morph``. - By including it, you allow the possibility to move towards - convergence before allowing the program to optimize by - removing it; when including it, you may reach a highly - optimized value on the first guess or diverge greatly. - In this tutorial, we will use it every time to check - for convergence. - - 7. Now, we will examine the Gaussian smearing factor. We provide an - initial guess by typing :: - - diffpy.morph --scale=0.8 --smear=0.5 -a darkSub_rh20_C_01.gr darkSub_rh20_C_44.gr - - And viewing the results. We've tailored our scale factor to be - close to the value given by ``diffpy.morph``, but see that the difference - Rw has increased substantially due to our smear value. One - approach, as described above, is to remove the ``-a`` from the - above command and run it again. - - * Note: The warnings that the Terminal/Command Prompt - displays are largely numerical in nature and do not - indicate a physically irrelevant guess. These are somewhat - superficial and in most cases can be ignored. - - We see that this has had hardly any effect on our PDF. To see - an effect, we restrict the ``xmin`` and ``xmax`` values to - reflect relevant data range by typing :: - - diffpy.morph --scale=0.8 --smear=0.5 --xmin=1.5 --xmax=30 darkSub_rh20_C_01.gr darkSub_rh20_C_44.gr - - Now, we see that the difference Rw = 0.204 and that the optimized - ``smear=-0.084138``. - - * We restricted the r values because some of the Gaussian - smear effects are only visible in a fixed r range. We - chose this r range by noting where most of our relevant - data was that was not exponentially decayed by - instrumental shortcomings. - - We are getting closer to an acceptably close fit to our data! - - 8. Finally, we will examine the stretch factor. Provide an initial - guess by typing :: - - diffpy.morph --scale=0.8 --smear=-0.08 --stretch=0.5 --xmin=1.5 --xmax=30 -a darkSub_rh20_C_01.gr darkSub_rh20_C_44.gr - - And noting that the difference has increased. Before continuing, - see if you can see which direction (higher or lower) our initial - estimate for the stretch factor needs to go and then removing - the ``-a`` to check optimized value! - - If you cannot, type :: - - diffpy.morph --scale=0.8 --smear=-0.08 --stretch=0.005 --xmin=1.5 --xmax=30 -a darkSub_rh20_C_01.gr darkSub_rh20_C_44.gr - - to observe decreased difference and then remove ``-a`` to see - the optimized ``--stretch=0.001762``. We have now reached - the optimal fit for our PDF! - - 9. Now, try it on your own! If you have personally collected or - otherwise readily available PDF data, try this process to see if - you can morph your PDFs to one another. Many of the parameters - provided in this tutorial are unique to it, so be cautious about - your choices and made sure that they remain physically relevant. - -Enjoy the software! - -.. Additional diffpy.morph Functionality/Exploration -.. ------------------------------------------------- - -.. TODO include undoped PDF example, phase changed PDFs, and nano/non-nano PDFs - - -Bug Reports ------------ - -Please enjoy using our software! If you come across any bugs in the -application, please report them to diffpy-dev@googlegroups.com diff --git a/tutorial/quickstartData.zip b/_downloads/25cc6b60b40248e354bf225e761985af/quickstartData.zip similarity index 100% rename from tutorial/quickstartData.zip rename to _downloads/25cc6b60b40248e354bf225e761985af/quickstartData.zip diff --git a/tutorial/additionalData.zip b/_downloads/8dd70104405f43d31c22866f684b6a94/additionalData.zip similarity index 100% rename from tutorial/additionalData.zip rename to _downloads/8dd70104405f43d31c22866f684b6a94/additionalData.zip diff --git a/docs/manual/images/ex_tutorial_bar.png b/_images/ex_tutorial_bar.png similarity index 100% rename from docs/manual/images/ex_tutorial_bar.png rename to _images/ex_tutorial_bar.png diff --git a/docs/manual/images/ex_tutorial_temp.png b/_images/ex_tutorial_temp.png similarity index 100% rename from docs/manual/images/ex_tutorial_temp.png rename to _images/ex_tutorial_temp.png diff --git a/docs/manual/images/qs_tutorial_morphed.png b/_images/qs_tutorial_morphed.png similarity index 100% rename from docs/manual/images/qs_tutorial_morphed.png rename to _images/qs_tutorial_morphed.png diff --git a/docs/manual/images/qs_tutorial_scaled.png b/_images/qs_tutorial_scaled.png similarity index 100% rename from docs/manual/images/qs_tutorial_scaled.png rename to _images/qs_tutorial_scaled.png diff --git a/docs/manual/images/qs_tutorial_unmorphed.png b/_images/qs_tutorial_unmorphed.png similarity index 100% rename from docs/manual/images/qs_tutorial_unmorphed.png rename to _images/qs_tutorial_unmorphed.png diff --git a/_modules/diffpy/morph/log.html b/_modules/diffpy/morph/log.html new file mode 100644 index 00000000..5f80cd4b --- /dev/null +++ b/_modules/diffpy/morph/log.html @@ -0,0 +1,164 @@ + + + + + + + + diffpy.morph.log — diffpy.morph 0.0.1 documentation + + + + + + + + + + + + + + + + + + +
+ + +
+ +
+
+
+ +
+
+
+
+ +

Source code for diffpy.morph.log

+#!/usr/bin/env python
+##############################################################################
+#
+# diffpy.morph      by DANSE Diffraction group
+#                   Simon J. L. Billinge
+#                   (c) 2010 Trustees of the Columbia University
+#                   in the City of New York.  All rights reserved.
+#
+# File coded by:    Pavol Juhas, Chris Farrow
+#
+# See AUTHORS.txt for a list of people who contributed.
+# See LICENSE.txt for license information.
+#
+##############################################################################
+"""Configuration of loggers used in this package.
+
+Logger instances:
+
+plog -- logger instance for normal operation
+"""
+
+import logging
+
+# logging configuration
+plog = logging.getLogger("diffpy.morph")
+
+
+

+[docs]
+def set_verbosity(vb):
+    """Set verbosity of the diffpy.morph logger.
+
+    Parameters
+    ----------
+    vb
+        Integer or one of ('debug', 'info', 'warning', 'error') strings.
+
+    Returns
+    -------
+    No return value.
+    """
+    try:
+        if type(vb) is str:
+            level = int(getattr(logging, vb.upper(), vb))
+        else:
+            level = int(vb)
+    except (TypeError, AttributeError):
+        emsg = "invalid value of verbose %r" % vb
+        raise ValueError(emsg)
+    plog.setLevel(level)
+    plog.info("log level set to %r", level)
+    return

+
+
+
+# End of file
+
+ +
+
+
+ +
+ +
+

© Copyright 2026, The Trustees of Columbia University in the City of New York.

+
+ + Built with Sphinx using a + theme + provided by Read the Docs. + + +
+
+
+
+
+ + + + \ No newline at end of file diff --git a/_modules/diffpy/morph/morph_api.html b/_modules/diffpy/morph/morph_api.html new file mode 100644 index 00000000..7058505d --- /dev/null +++ b/_modules/diffpy/morph/morph_api.html @@ -0,0 +1,420 @@ + + + + + + + + diffpy.morph.morph_api — diffpy.morph 0.0.1 documentation + + + + + + + + + + + + + + + + + + +
+ + +
+ +
+
+
+ +
+
+
+
+ +

Source code for diffpy.morph.morph_api

+#!/usr/bin/env python
+##############################################################################
+#
+# diffpy.morph      by DANSE Diffraction group
+#                   Simon J. L. Billinge
+#                   (c) 2018 Trustees of the Columbia University
+#                   in the City of New York.  All rights reserved.
+#
+# File coded by:    Timothy Liu
+#
+# See AUTHORS.txt for a list of people who contributed.
+# See LICENSE.txt for license information.
+#
+##############################################################################
+
+
+import sys
+
+if sys.version_info.major < 3:
+    # old import for py2.7
+    from collections import Iterable
+else:
+    from collections.abc import Iterable
+
+import matplotlib.pyplot as plt
+
+from diffpy.morph import morph_helpers, morphs
+from diffpy.morph import refine as ref
+from diffpy.morph import tools
+
+# map of operation dict
+# TODO: include morphing on psize
+_morph_step_dict = dict(
+    scale=morphs.MorphScale,
+    stretch=morphs.MorphStretch,
+    smear=[
+        morph_helpers.TransformXtalPDFtoRDF,
+        morphs.MorphSmear,
+        morph_helpers.TransformXtalRDFtoPDF,
+    ],
+    qdamp=morphs.MorphResolutionDamping,
+    squeeze=morphs.MorphSqueeze,
+    funcy=morphs.MorphFuncy,
+)
+_default_config = dict(
+    scale=None,
+    stretch=None,
+    smear=None,
+    baselineslope=None,
+    qdamp=None,
+    squeeze=None,
+    funcy=None,
+)
+
+
+

+[docs]
+def morph_default_config(**kwargs):
+    """Function to generate default morph configuration.
+
+    Parameters
+    ----------
+    kwargs
+        extra keyword arguments passed to the default morph config
+
+    Returns
+    -------
+    morph_default_config: dict
+        A dictionary of morph configuration
+
+    Examples
+    --------
+    morph_cfg = morph_default_config(scale=1.01)
+    """
+    rv = dict(_default_config)
+    # protect against foreign keys
+    for k in kwargs.keys():
+        if k not in rv:
+            e = "operation: %s is not currently supported!" % k
+            raise ValueError(e)
+    rv.update(**kwargs)
+
+    return rv

+
+
+
+

+[docs]
+def morph(
+    x_morph,
+    y_morph,
+    x_target,
+    y_target,
+    xmin=None,
+    xmax=None,
+    xstep=None,
+    pearson=False,
+    add_pearson=False,
+    fixed_operations=None,
+    refine=True,
+    verbose=False,
+    **kwargs,
+):
+    """Function to perform PDF morphing.
+
+    Parameters
+    ----------
+    x_morph: numpy.array
+        An array of morphed x values, i.e., those will be manipulated by
+        morphing.
+    y_morph: numpy.array
+        An array of morphed y values, i.e., those will be manipulated by
+        morphing.
+    x_target: numpy.array
+        An array of target x values, i.e., those will be kept constant by
+        morphing.
+    y_morph: numpy.array
+        An array of target y values, i.e., those will be kept constant by
+        morphing.
+    xmin: float, optional
+        A value to specify lower x-limit of morph operations.
+    xmax: float, optional
+        A value to specify upper x-limit of morph operations.
+    xstep: float, optional
+        A value to specify xstep of morph operations.
+    pearson: Bool, optional
+        Option to include Pearson coefficient as a minimizing target
+         during morphing. Default to False.
+    add_pearson: Bool, optional
+        Option to include **both** Pearson coefficient and Rw as
+        minimizing targets during morphing. Default to False.
+    fixed_operations: list, optional
+        A list of string specifying operations will be keep fixed during
+        morphing. Default is None.
+    refine: bool, optional
+        Option to execute the minimization step in morphing. If False,
+        the morphing will be applied with parameter values specified in
+        `morph_config`. Default to True.
+    verbose: bool, optional
+        Option to print full result after morph. Default to False.
+    kwargs: dict, optional
+        A dictionary with morph parameters as keys and initial
+        values of morph parameters as values. Currently supported morph
+        parparameters are:
+
+            - 'scale'
+            - 'stretch'
+            - 'smear'
+            - 'baselineslope'
+            - 'qdamp'
+            - 'squeeze'
+            - 'funcy'
+
+    Returns
+    -------
+    morph_rv_dict: dict
+        A dictionary contains following key-value pairs:
+
+        - morph_chain: diffpy.morph.morphs.morphchain.MorphChain
+              The instance of processed morph chain.
+              Calling
+              ``x_morph, y_morph, x_target, y_target = morph_chain.xyallout``
+              will conveniently return morphed data and reference data
+        - morphed_cfg: dict
+              A dictionary of refined morphing parameters
+        - rw: float
+              The agreement factor between morphed data and reference
+              data
+        - pcc: float
+              The pearson correlation coefficient between morphed
+               data and referenced data
+
+    Examples
+    --------
+    # morphing (x_morph, y_morph) pair to (x_target, y_target) pair with
+    scaling from diffpy.morph.morph_api import morph,
+    morph_default_config, plot_morph
+
+    morph_cfg = morph_default_config(scale=1.01)
+    morph_rv_dict = morph(x_morph, y_morph, x_target, y_target, **morph_cfg)
+
+    # plot morhing result
+    plot_morph(morph_rv_dict['morph_chain'])
+
+    # print morphing parameters, pearson correlation coefficient, Rw
+    print(morph_rv_dict['morphed_cfg'])
+    print(morph_rv_dict['pcc'])
+    print(morph_rv_dict['rw'])
+    """
+    refpars = []
+    # input config
+    rv_cfg = dict(kwargs)
+    # configure morph operations
+    active_morphs = [
+        k
+        for k, v in rv_cfg.items()
+        if (v is not None) and k in _morph_step_dict
+    ]
+    rv_cfg["xmin"] = xmin
+    rv_cfg["xmax"] = xmax
+    rv_cfg["xstep"] = xstep
+    # configure smear, guess baselineslope when it is not provided
+    if rv_cfg.get("smear") is not None and rv_cfg.get("baselineslope") is None:
+        rv_cfg["baselineslope"] = -0.5
+    # config dict defines initial guess of parameters
+    chain = morphs.MorphChain(rv_cfg)
+    # rgrid
+    chain.append(morphs.MorphRGrid())
+    # configure morph chain
+    for k in active_morphs:
+        morph_cls = _morph_step_dict[k]
+        if k == "smear":
+            [chain.append(el()) for el in morph_cls]
+            refpars.append("baselineslope")
+        elif k == "funcy":
+            morph_inst = morph_cls()
+            morph_inst.function = rv_cfg.get("funcy_function", None)
+            if morph_inst.function is None:
+                raise ValueError(
+                    "Must provide a 'function' when using 'parameters'"
+                )
+            chain.append(morph_inst)
+        else:
+            chain.append(morph_cls())
+        refpars.append(k)
+    # exclude fixed options
+    if fixed_operations:
+        if not isinstance(fixed_operations, Iterable):
+            fixed_operations = [fixed_operations]
+        for opt in fixed_operations:
+            refpars.remove(opt)
+    # define refiner
+    refiner = ref.Refiner(chain, x_morph, y_morph, x_target, y_target)
+    if pearson:
+        refiner.residual = refiner._pearson
+    if add_pearson:
+        refiner.residual = refiner._add_pearson
+    # execute morphing
+    if refpars and refine:
+        # This works better when we adjust scale and smear first.
+        if "smear" in refpars:
+            rptemp = ["smear"]
+            if "scale" in refpars:
+                rptemp.append("scale")
+            refiner.refine(*rptemp)
+        # Refine all params
+        refiner.refine(*refpars)
+    else:
+        # no operation if refine=False or refpars is empty list
+        chain(x_morph, y_morph, x_target, y_target)
+
+    # summary
+    rw = tools.getRw(chain)
+    pcc = tools.get_pearson(chain)
+    # restore rgrid
+    chain[0] = morphs.Morph()
+    chain(x_morph, y_morph, x_target, y_target)
+    # print output
+    if verbose:
+        if fixed_operations:
+            print("== INFO: Following steps are fixed during morphing ==:\n")
+            print("\n".join(fixed_operations))
+        print("== INFO: Refined morph parameters ==:\n")
+        output = "\n".join(
+            ["# %s = %f" % (k, v) for k, v in rv_cfg.items() if v is not None]
+        )
+        output += "\n# Rw = %f" % rw
+        output += "\n# Pearson = %f" % pcc
+        print(output)
+
+    rv_dict = dict(morph_chain=chain, morphed_config=rv_cfg, rw=rw, pcc=pcc)
+    return rv_dict

+
+
+
+

+[docs]
+def plot_morph(chain, ax=None, **kwargs):
+    """Plot the morphed PDF and the target PDF of a morphing operation.
+
+    Open a new figure unless a specific axis is provided for plotting.
+
+    Parameters
+    ----------
+    chain: diffpy.morph.morphs.morphchain.MorphChain
+        An instance of processed morph chain.
+    ax: matplotlib.axes.Axes, optional
+        An instance of Axes class to plot the morphing result.
+        If ax is None, instances of new Figure and Axes will be created.
+        Default to None.
+    kwargs:
+        Additional keyword arguments will be passed to ``ax.plot(...**kwargs)``
+
+    Returns
+    -------
+    l_list: list
+        A list of ``matplotlib.lines.Line2D`` objects representing the
+        plotted data.
+    """
+    if ax is None:
+        fig, ax = plt.subplots()
+    rfit, grfit = chain.xy_morph_out
+    rdat, grdat = chain.xy_target_out
+    l_list = ax.plot(rfit, grfit, label="morph", **kwargs)
+    l_list += ax.plot(rdat, grdat, label="target", **kwargs)
+    ax.set_xlim([chain.config["xmin"], chain.config["xmax"]])
+    ax.legend()
+    # ax.set_xlabel(r"r ($\mathrm{\AA}$)")
+    # ax.set_ylabel(r"G ($\mathrm{\AA}^{-2}$)")
+
+    return l_list

+
+
+ +
+
+
+ +
+ +
+

© Copyright 2026, The Trustees of Columbia University in the City of New York.

+
+ + Built with Sphinx using a + theme + provided by Read the Docs. + + +
+
+
+
+
+ + + + \ No newline at end of file diff --git a/_modules/diffpy/morph/morph_helpers/transformpdftordf.html b/_modules/diffpy/morph/morph_helpers/transformpdftordf.html new file mode 100644 index 00000000..6873fb95 --- /dev/null +++ b/_modules/diffpy/morph/morph_helpers/transformpdftordf.html @@ -0,0 +1,170 @@ + + + + + + + + diffpy.morph.morph_helpers.transformpdftordf — diffpy.morph 0.0.1 documentation + + + + + + + + + + + + + + + + + + +
+ + +
+ +
+
+
+
    +
    • +
  • Module code
    • +
  • diffpy.morph.morph_helpers.transformpdftordf
    • +
  • +
    • +
+
+
+
+
+ +

Source code for diffpy.morph.morph_helpers.transformpdftordf

+#!/usr/bin/env python
+##############################################################################
+#
+# diffpy.morph      by DANSE Diffraction group
+#                   Simon J. L. Billinge
+#                   (c) 2010 Trustees of the Columbia University
+#                   in the City of New York.  All rights reserved.
+#
+# File coded by:    Chris Farrow
+#
+# See AUTHORS.txt for a list of people who contributed.
+# See LICENSE.txt for license information.
+#
+##############################################################################
+"""Class TransformXtalPDFtoRDF -- Transform crystal PDFs to RDFs."""
+
+
+from diffpy.morph.morphs.morph import LABEL_GR, LABEL_RA, LABEL_RR, Morph
+
+
+

+[docs]
+class TransformXtalPDFtoRDF(Morph):
+    """Transform crystal PDFs to RDFs.
+
+    Converts both morph data and target data PDFs to RDFs.
+
+    Configuration variables:
+
+    baselineslope   --  The slope of the PDF baseline.  With the perfect scale,
+                        the baseline slope is equal to -4*pi*rho0, where rho0
+                        is the density of the crystalline sample.
+
+    With s = baselineslope,
+    R(r) = r * (G(r) - r * s)
+    """
+
+    # Define input output types
+    summary = "Turn the PDF into the RDF for both the morph and target"
+    xinlabel = LABEL_RA
+    yinlabel = LABEL_GR
+    xoutlabel = LABEL_RA
+    youtlabel = LABEL_RR
+    parnames = ["baselineslope"]
+
+

+[docs]
+    def morph(self, x_morph, y_morph, x_target, y_target):
+        """Return corresponding RDF given PDF."""
+        Morph.morph(self, x_morph, y_morph, x_target, y_target)
+        morph_baseline = self.baselineslope * self.x_morph_in
+        self.y_morph_out = self.x_morph_in * (self.y_morph_in - morph_baseline)
+        target_baseline = self.baselineslope * self.x_target_in
+        self.y_target_out = self.x_target_in * (
+            self.y_target_in - target_baseline
+        )
+        return self.xyallout

+

+
+
+
+# End of class TransformXtalPDFtoRDF
+
+ +
+
+
+ +
+ +
+

© Copyright 2026, The Trustees of Columbia University in the City of New York.

+
+ + Built with Sphinx using a + theme + provided by Read the Docs. + + +
+
+
+
+
+ + + + \ No newline at end of file diff --git a/_modules/diffpy/morph/morph_helpers/transformrdftopdf.html b/_modules/diffpy/morph/morph_helpers/transformrdftopdf.html new file mode 100644 index 00000000..2254be83 --- /dev/null +++ b/_modules/diffpy/morph/morph_helpers/transformrdftopdf.html @@ -0,0 +1,178 @@ + + + + + + + + diffpy.morph.morph_helpers.transformrdftopdf — diffpy.morph 0.0.1 documentation + + + + + + + + + + + + + + + + + + +
+ + +
+ +
+
+
+
    +
    • +
  • Module code
    • +
  • diffpy.morph.morph_helpers.transformrdftopdf
    • +
  • +
    • +
+
+
+
+
+ +

Source code for diffpy.morph.morph_helpers.transformrdftopdf

+#!/usr/bin/env python
+##############################################################################
+#
+# diffpy.morph   by DANSE Diffraction group
+#                   Simon J. L. Billinge
+#                   (c) 2010 Trustees of the Columbia University
+#                   in the City of New York.  All rights reserved.
+#
+# File coded by:    Chris Farrow
+#
+# See AUTHORS.txt for a list of people who contributed.
+# See LICENSE.txt for license information.
+#
+##############################################################################
+"""Class TransformXtalRDFtoPDF -- Transform crystal RDFs to PDFs."""
+
+
+import numpy
+
+from diffpy.morph.morphs.morph import LABEL_GR, LABEL_RA, LABEL_RR, Morph
+
+
+

+[docs]
+class TransformXtalRDFtoPDF(Morph):
+    """Transform crystal RDFs to PDFs.
+
+    Converts both morph data and target data RDFs to PDFs.
+
+    Configuration variables:
+
+    baselineslope   --  The slope of the PDF baseline.  With the perfect scale,
+                        the baseline slope is equal to -4*pi*rho0, where rho0
+                        is the density of the crystalline sample.
+
+    With s = baselineslope,
+    G(r) = R(r) / r + r * s
+    """
+
+    # Define input output types
+    summary = "Turn the PDF into the RDF for both the morph and target"
+    xinlabel = LABEL_RA
+    yinlabel = LABEL_RR
+    xoutlabel = LABEL_RA
+    youtlabel = LABEL_GR
+    parnames = ["baselineslope"]
+
+

+[docs]
+    def morph(self, x_morph, y_morph, x_target, y_target):
+        """Return corresponding PDF given RDF."""
+        Morph.morph(self, x_morph, y_morph, x_target, y_target)
+        morph_baseline = self.baselineslope * self.x_morph_in
+        target_baseline = self.baselineslope * self.x_target_in
+        with numpy.errstate(divide="ignore", invalid="ignore"):
+            self.y_target_out = (
+                self.y_target_in / self.x_target_in + target_baseline
+            )
+        self.y_target_out[self.x_target_in == 0] = 0
+        with numpy.errstate(divide="ignore", invalid="ignore"):
+            self.y_morph_out = (
+                self.y_morph_in / self.x_morph_in + morph_baseline
+            )
+        self.y_morph_out[self.x_morph_in == 0] = 0
+        return self.xyallout

+

+
+
+
+# End of class MorphScale
+
+ +
+
+
+ +
+ +
+

© Copyright 2026, The Trustees of Columbia University in the City of New York.

+
+ + Built with Sphinx using a + theme + provided by Read the Docs. + + +
+
+
+
+
+ + + + \ No newline at end of file diff --git a/_modules/diffpy/morph/morph_io.html b/_modules/diffpy/morph/morph_io.html new file mode 100644 index 00000000..7ac88d34 --- /dev/null +++ b/_modules/diffpy/morph/morph_io.html @@ -0,0 +1,703 @@ + + + + + + + + diffpy.morph.morph_io — diffpy.morph 0.0.1 documentation + + + + + + + + + + + + + + + + + + +
+ + +
+ +
+
+
+ +
+
+
+
+ +

Source code for diffpy.morph.morph_io

+#!/usr/bin/env python
+##############################################################################
+#
+# diffpy.morph      by DANSE Diffraction group
+#                   Simon J. L. Billinge
+#                   (c) 2010 Trustees of the Columbia University
+#                   in the City of New York.  All rights reserved.
+#
+# File coded by:
+#
+# See AUTHORS.txt for a list of people who contributed.
+# See LICENSE.txt for license information.
+#
+##############################################################################
+
+
+from __future__ import print_function
+
+import inspect
+import sys
+import warnings
+from pathlib import Path
+
+import numpy
+
+import diffpy.morph.tools as tools
+from diffpy.morph import __save_morph_as__
+
+
+

+[docs]
+def custom_formatwarning(msg, *args, **kwargs):
+    return f"{msg}\n"

+
+
+
+warnings.formatwarning = custom_formatwarning
+
+
+

+[docs]
+def build_morph_inputs_container(
+    scale,
+    stretch,
+    smear_pdf,
+    smear,
+    hshift,
+    vshift,
+    squeeze,
+):
+    """Helper function to extract input morphing parameters for CLI
+    morphs. Python morphs are handled separately.
+
+    Parameters
+    ----------
+    scale
+        opts.scale
+    stretch
+        opts.stretch
+    smear_pdf
+        opts.smear_pdf
+    smear
+        opts.smear
+    hshift
+        opts.hshift
+    vshift
+        opts.vshift
+    squeeze
+        opts.squeeze
+
+    Returns
+    -------
+    dict
+        The dictionary of input morphing parameters.
+        Only one of smear and smear_pdf is included
+        (takes smear_pdf over smear when both exist).
+        Does not include hshift if a degree zero
+        or above squeeze is used.
+        Does not include stretch if a degree one
+        or above squeeze is used.
+    """
+    squeeze_poly_deg = -1
+    squeeze_in = None
+    if squeeze is not None:
+        squeeze_in = {}
+        # handle list/tuple input
+        if len(squeeze) > 1 and squeeze[0] == "[" and squeeze[-1] == "]":
+            squeeze = squeeze[1:-1]
+        elif len(squeeze) > 1 and squeeze[0] == "(" and squeeze[-1] == ")":
+            squeeze = squeeze[1:-1]
+        squeeze_coeffs = squeeze.strip().split(",")
+        idx = 0
+        for _, coeff in enumerate(squeeze_coeffs):
+            if coeff.strip() != "":
+                try:
+                    squeeze_in.update({f"a{idx}": float(coeff)})
+                    idx += 1
+                except ValueError:
+                    # user has already been warned
+                    pass
+        squeeze_poly_deg = len(squeeze_in.keys())
+
+    scale_in = scale
+    if squeeze_poly_deg < 1:
+        stretch_in = stretch
+    else:
+        stretch_in = None
+    if smear_pdf is None:
+        smear_in = smear
+    else:
+        smear_in = smear_pdf
+    morph_inputs = {
+        "scale": scale_in,
+        "stretch": stretch_in,
+        "smear": smear_in,
+    }
+
+    if squeeze_poly_deg < 0:
+        hshift_in = hshift
+    else:
+        hshift_in = None
+    vshift_in = vshift
+    morph_inputs.update({"hshift": hshift_in, "vshift": vshift_in})
+
+    if squeeze_in is not None:
+        for idx, _ in enumerate(squeeze_in):
+            morph_inputs.update({f"squeeze a{idx}": squeeze_in[f"a{idx}"]})
+
+    return morph_inputs

+
+
+
+

+[docs]
+def single_morph_output(
+    morph_inputs,
+    morph_results,
+    save_file=None,
+    morph_file=None,
+    xy_out=None,
+    verbose=False,
+    stdout_flag=False,
+):
+    """Helper function for printing details about a single morph.
+    Handles both printing to terminal and printing to a file.
+
+    Parameters
+    ----------
+    morph_inputs: dict
+        Parameters given by the user.
+    morph_results: dict
+        Resulting data after morphing.
+    save_file
+        Name of file to print to. If None (default) print to terminal.
+    morph_file
+        Name of the morphed function file. Required when printing to a
+        non-terminal file.
+    param xy_out: list
+        List of the form [x_morph_out, y_morph_out]. x_morph_out is a List of
+        r values and y_morph_out is a List of gr values.
+    verbose: bool
+        Print additional details about the morph when True (default False).
+    stdout_flag: bool
+        Print to terminal when True (default False).
+    """
+
+    # Input and output parameters
+    morphs_in = "\n# Input morphing parameters:\n"
+    morphs_in += (
+        "\n".join(
+            f"# {key} = {morph_inputs[key]}" for key in morph_inputs.keys()
+        )
+        + "\n"
+    )
+
+    mr_copy = morph_results.copy()
+    morphs_out = "# Optimized morphing parameters:\n"
+    # Handle special inputs (numerical)
+    if "squeeze" in mr_copy:
+        sq_dict = mr_copy.pop("squeeze")
+        rw_pos = list(mr_copy.keys()).index("Rw")
+        morph_results_list = list(mr_copy.items())
+        for idx, _ in enumerate(sq_dict):
+            morph_results_list.insert(
+                rw_pos + idx, (f"squeeze a{idx}", sq_dict[f"a{idx}"])
+            )
+        mr_copy = dict(morph_results_list)
+
+    # Handle special inputs (functional remove)
+    func_dicts = {
+        "funcxy": [None, None],
+        "funcx": [None, None],
+        "funcy": [None, None],
+    }
+    for func in func_dicts.keys():
+        if f"{func}_function" in mr_copy:
+            func_dicts[func][0] = mr_copy.pop(f"{func}_function")
+        if func in mr_copy:
+            func_dicts[func][1] = mr_copy.pop(func)
+            rw_pos = list(mr_copy.keys()).index("Rw")
+            morph_results_list = list(mr_copy.items())
+            for idx, key in enumerate(func_dicts[func][1]):
+                morph_results_list.insert(
+                    rw_pos + idx, (f"{func} {key}", func_dicts[func][1][key])
+                )
+            mr_copy = dict(morph_results_list)
+
+    # Normal inputs
+    morphs_out += "\n".join(
+        f"# {key} = {mr_copy[key]:.6f}" for key in mr_copy.keys()
+    )
+
+    # Handle special inputs (functional add)
+    for func in func_dicts.keys():
+        if func_dicts[func][0] is not None:
+            morphs_in += f'# {func} function =\n"""\n'
+            f_code, _ = inspect.getsourcelines(func_dicts[func][0])
+            n_leading = len(f_code[0]) - len(f_code[0].lstrip())
+            for idx, f_line in enumerate(f_code):
+                f_code[idx] = f_line[n_leading:]
+            morphs_in += "".join(f_code)
+            morphs_in += '"""\n'
+
+    # Printing to terminal
+    if stdout_flag:
+        print(f"{morphs_in}\n{morphs_out}\n")
+
+    # Saving to file
+    if save_file is not None:
+        if not Path(morph_file).exists():
+            path_name = "NO FILE PATH PROVIDED"
+        else:
+            path_name = str(Path(morph_file).resolve())
+        header = "# PDF created by diffpy.morph\n"
+        header += f"# from {path_name}"
+
+        header_verbose = f"{morphs_in}\n{morphs_out}"
+
+        if save_file != "-":
+            with open(save_file, "w") as outfile:
+                # Print out a header (more if verbose)
+                print(header, file=outfile)
+                if verbose:
+                    print(header_verbose, file=outfile)
+
+                # Print table with label
+                print("\n# Labels: [r] [gr]", file=outfile)
+                numpy.savetxt(outfile, numpy.transpose(xy_out))
+
+            if stdout_flag:
+                # Indicate successful save
+                save_message = f"# Morph saved to {save_file}\n"
+                print(save_message)
+
+        else:
+            # Just print table with label if save is to stdout
+            print("# Labels: [r] [gr]")
+            numpy.savetxt(sys.stdout, numpy.transpose(xy_out))

+
+
+
+

+[docs]
+def create_morphs_directory(save_directory):
+    """Create a directory for saving multiple morphed functions.
+
+    Takes in a user-given path to a directory save_directory and create a
+    subdirectory named Morphs. diffpy.morph will save all morphs into the
+    Morphs subdirectory while metadata about the morphs will be stored in
+    save_directory outside Morphs.
+
+    Parameters
+    ----------
+    save_directory
+        Path to a directory. diffpy.morph will save all generated files within
+        this directory.
+
+    Returns
+    -------
+    str
+        The absolute path to the Morph subdirectory.
+    """
+    # Make directory to save files in if it does not already exist
+    Path(save_directory).mkdir(parents=True, exist_ok=True)
+
+    # Morphs will be saved in the subdirectory "Morphs"
+    morphs_subdirectory = Path(save_directory).joinpath("Morphs")
+    morphs_subdirectory.mkdir(exist_ok=True)
+
+    return str(morphs_subdirectory.resolve())

+
+
+
+

+[docs]
+def get_multisave_names(target_list: list, save_names_file=None, mm=False):
+    """Create or import a dictionary that specifies names to save morphs
+    as. First attempt to import names from a specified file. If names
+    for certain morphs not found, use default naming scheme:
+    'Morph_with_Target_<target file name>.cgr'.
+
+    Used when saving multiple morphs.
+
+    Parameters
+    ----------
+    target_list: list
+        Target (or Morph if mm enabled) functions used for each morph.
+    save_names_file
+        Name of file to import save names dictionary from (default None).
+    mm: bool
+        Rather than multiple targets, multiple morphs are being done.
+
+    Returns
+    -------
+    dict
+        The names to save each morph as. Keys are the target function file
+        names used to produce that morph.
+    """
+
+    # Dictionary storing save file names
+    save_names = {}
+
+    # Import names from a serial file
+    if save_names_file is not None:
+        # Names should be stored properly in save_names_file
+        save_names = tools.deserialize(save_names_file)
+    # Apply default naming scheme to missing targets
+    for target_file in target_list:
+        if target_file.name not in save_names.keys():
+            if not mm:
+                save_names.update(
+                    {
+                        target_file.name: {
+                            __save_morph_as__: (
+                                f"Morph_with_Target_{target_file.stem}.cgr"
+                            )
+                        }
+                    }
+                )
+            else:
+                save_names.update(
+                    {
+                        target_file.name: {
+                            __save_morph_as__: (
+                                f"Morph_of_{target_file.stem}.cgr"
+                            )
+                        }
+                    }
+                )
+    return save_names

+
+
+
+

+[docs]
+def multiple_morph_output(
+    morph_inputs,
+    morph_results,
+    target_files,
+    field=None,
+    field_list=None,
+    save_directory=None,
+    morph_file=None,
+    target_directory=None,
+    verbose=False,
+    stdout_flag=False,
+    mm=False,
+):
+    """Helper function for printing details about a series of multiple
+    morphs. Handles both printing to terminal and printing to a file.
+
+    Parameters
+    ----------
+    morph_inputs: dict
+        Input parameters given by the user.
+    morph_results: dict
+        Resulting data after morphing.
+    target_files: list
+        Files that acted as targets to morphs.
+    save_directory
+        Name of directory to save morphs in.
+    field
+        Name of field if data was sorted by a particular field.
+        Otherwise, leave blank.
+    field_list: list
+        List of field values for each target function.
+        Generated by diffpy.morph.tools.field_sort().
+    morph_file
+        Name of the morphed function file.
+        Required to give summary data after saving to a directory.
+    target_directory
+        Name of the directory containing the target function files.
+        Required to give summary data after saving to a directory.
+    verbose: bool
+        Print additional summary details when True (default False).
+    stdout_flag: bool
+        Print to terminal when True (default False).
+    mm: bool
+        Multiple morphs done with a single target rather than multiple
+        targets for a single morphed file. Swaps morph and target in the code.
+    """
+
+    # Input parameters used for every morph
+    inputs = "\n# Input morphing parameters:\n"
+    inputs += "\n".join(
+        f"# {key} = {morph_inputs[key]}" for key in morph_inputs.keys()
+    )
+
+    # Verbose to get output for every morph
+    verbose_outputs = ""
+    if verbose:
+        # Output for every morph
+        # (information repeated in a succinct table below)
+        for target in morph_results.keys():
+            if not mm:
+                output = f"\n# Target: {target}\n"
+            else:
+                output = f"\n# Morph: {target}\n"
+            output += "# Optimized morphing parameters:\n"
+            output += "\n".join(
+                f"# {param} = {morph_results[target][param]:.6f}"
+                for param in morph_results[target]
+            )
+            verbose_outputs += f"{output}\n"
+
+    # Get items we want to put in table
+    tabulated_results = tabulate_results(morph_results)
+
+    # Table labels
+    if not mm:
+        labels = "\n# Labels: [Target]"
+    else:
+        labels = "\n# Labels: [Morph]"
+    if field is not None:
+        labels += f" [{field}]"
+    for param in tabulated_results.keys():
+        if len(tabulated_results[param]) > 0:
+            labels += f" [{param}]"
+
+    # Corresponding table
+    table = f"{labels}\n"
+    for idx in range(len(target_files)):
+        row = f"{target_files[idx]}"
+        if field_list is not None:
+            row += f" {field_list[idx]}"
+        for param in tabulated_results.keys():
+            if len(tabulated_results[param]) > idx:
+                row += f" {tabulated_results[param][idx]:0.6f}"
+        table += f"{row}\n"
+    table = table[:-1]  # Remove extra indent
+
+    # Printing summary to terminal
+    if stdout_flag:
+        print(f"{inputs}\n{verbose_outputs}{table}\n")
+
+    # Saving summary as a file
+    if save_directory is not None:
+        morph_path_name = str(Path(morph_file).resolve())
+        target_path_name = str(Path(target_directory).resolve())
+
+        header = "# Data generated by diffpy.morph\n"
+        if not mm:
+            header += f"# from morphing {morph_path_name}\n"
+            header += f"# with target directory {target_path_name}"
+        else:
+            header += f"# from morphing directory {target_path_name}\n"
+            header += f"# with target {morph_path_name}"
+        reference_table = Path(save_directory).joinpath(
+            "Morph_Reference_Table.txt"
+        )
+        with open(reference_table, "w") as reference:
+            print(
+                f"{header}\n{inputs}\n{verbose_outputs}{table}", file=reference
+            )
+
+        if stdout_flag:
+            # Indicate successful save
+            save_message = (
+                f"# Morphs saved in the directory {save_directory}\n"
+            )
+            print(save_message)

+
+
+
+

+[docs]
+def tabulate_results(multiple_morph_results):
+    """Helper function to make a data table summarizing details about
+    the results of multiple morphs.
+
+    Parameters
+    ----------
+    multiple_morph_results
+        A collection of Dictionaries. Each Dictionary summarizes the
+        resultsof a single morph.
+
+    Returns
+    -------
+    tabulated_results: dict
+        Keys in tabulated_results are the table's column names and each
+        corresponding value is a list of data for that column.
+    """
+
+    # We only care about the following parameters in our data tables
+    relevant_parameters = ["Scale", "Smear", "Stretch", "Pearson", "Rw"]
+
+    # Keys in this table represent column names and the value will be a list
+    # of column data
+    tabulated_results = {}
+    for param in relevant_parameters:
+        tabulated_results.update(
+            {
+                param: tools.get_values_from_dictionary_collection(
+                    multiple_morph_results, param
+                )
+            }
+        )
+    return tabulated_results

+
+
+
+

+[docs]
+def handle_extrapolation_warnings(morph):
+    if morph is not None:
+        extrapolation_info = morph.extrapolation_info
+        if extrapolation_info is not None:
+            is_extrap_low = extrapolation_info["is_extrap_low"]
+            is_extrap_high = extrapolation_info["is_extrap_high"]
+            cutoff_low = extrapolation_info["cutoff_low"]
+            cutoff_high = extrapolation_info["cutoff_high"]
+
+            if is_extrap_low and is_extrap_high:
+                wmsg = (
+                    "Warning: points with grid value below "
+                    f"{cutoff_low} and above "
+                    f"{cutoff_high} "
+                    f"are extrapolated."
+                )
+            elif is_extrap_low:
+                wmsg = (
+                    "Warning: points with grid value below "
+                    f"{cutoff_low} "
+                    f"are extrapolated."
+                )
+            elif is_extrap_high:
+                wmsg = (
+                    "Warning: points with grid value above "
+                    f"{cutoff_high} "
+                    f"are extrapolated."
+                )
+            else:
+                wmsg = None
+
+            if wmsg:
+                warnings.warn(
+                    wmsg,
+                    UserWarning,
+                )

+
+
+
+

+[docs]
+def handle_check_increase_warning(squeeze_morph):
+    if squeeze_morph is not None:
+        if not squeeze_morph.strictly_increasing:
+            wmsg = (
+                "Warning: The squeeze morph has interpolated your morphed "
+                "function from a non-monotonically increasing grid. "
+                "\nThis may not be an issue, but please check for your "
+                "particular case. "
+                "\nTo avoid squeeze making your grid non-monotonic, "
+                "here are some suggested fixes: "
+                "\n(1) Please decrease the order of your polynomial and "
+                "try again. "
+                "\n(2) If you are using initial guesses of all 0, please "
+                "ensure your objective function only requires a small "
+                "polynomial squeeze to match your reference. "
+                "(In other words, there is good agreement between the two "
+                "functions.) "
+                "\n(3) If you expect a large polynomial squeeze to be "
+                "needed, please ensure your initial parameters for the "
+                "polynomial morph result in good agreement between your "
+                "reference and objective functions. "
+                "One way to obtain such parameters is to "
+                "first apply a --hshift and --stretch morph. "
+                "Then, use the hshift parameter for a0 and stretch "
+                "parameter for a1."
+            )
+            warnings.warn(
+                wmsg,
+                UserWarning,
+            )

+
+
+ +
+
+
+ +
+ +
+

© Copyright 2026, The Trustees of Columbia University in the City of New York.

+
+ + Built with Sphinx using a + theme + provided by Read the Docs. + + +
+
+
+
+
+ + + + \ No newline at end of file diff --git a/_modules/diffpy/morph/morphapp.html b/_modules/diffpy/morph/morphapp.html new file mode 100644 index 00000000..a62913fb --- /dev/null +++ b/_modules/diffpy/morph/morphapp.html @@ -0,0 +1,1396 @@ + + + + + + + + diffpy.morph.morphapp — diffpy.morph 0.0.1 documentation + + + + + + + + + + + + + + + + + + +
+ + +
+ +
+
+
+ +
+
+
+
+ +

Source code for diffpy.morph.morphapp

+#!/usr/bin/env python
+##############################################################################
+#
+# diffpy.morph      by DANSE Diffraction group
+#                   Simon J. L. Billinge
+#                   (c) 2010 Trustees of the Columbia University
+#                   in the City of New York.  All rights reserved.
+#
+# File coded by:    Chris Farrow
+#
+# See AUTHORS.txt for a list of people who contributed.
+# See LICENSE.txt for license information.
+#
+##############################################################################
+
+from __future__ import print_function
+
+import sys
+from pathlib import Path
+
+import numpy
+
+import diffpy.morph.morph_helpers as helpers
+import diffpy.morph.morph_io as io
+import diffpy.morph.morphs as morphs
+import diffpy.morph.plot as plot
+import diffpy.morph.refine as refine
+import diffpy.morph.tools as tools
+from diffpy.morph import __save_morph_as__
+from diffpy.morph.version import __version__
+
+
+

+[docs]
+def create_option_parser():
+    import optparse
+
+    prog_short = Path(
+        sys.argv[0]
+    ).name  # Program name, compatible w/ all OS paths
+
+    class CustomParser(optparse.OptionParser):
+        def __init__(self, *args, **kwargs):
+            super(CustomParser, self).__init__(*args, **kwargs)
+
+        def custom_error(self, msg):
+            """custom_error(msg : string)
+
+            Print a message incorporating 'msg' to stderr and exit. Does
+            not print usage.
+            """
+            self.exit(2, "%s: error: %s\n" % (self.get_prog_name(), msg))
+
+    parser = CustomParser(
+        usage="\n".join(
+            [
+                "%prog [options] MORPHFILE TARGETFILE",
+                "Manipulate and compare functions.",
+                "Use --help for help.",
+            ]
+        ),
+        epilog="\n".join(
+            [
+                "Please report bugs to diffpy-users@googlegroups.com.",
+                (
+                    "For more information, see the diffpy.morph website at "
+                    "https://www.diffpy.org/diffpy.morph."
+                ),
+            ]
+        ),
+    )
+
+    parser.add_option(
+        "-V",
+        "--version",
+        action="version",
+        help="Show program version and exit.",
+    )
+    parser.version = __version__
+    parser.add_option(
+        "-s",
+        "--save",
+        metavar="NAME",
+        dest="slocation",
+        help=(
+            "Save the manipulated function to a file named NAME. "
+            "Use '-' for stdout. "
+            "When --multiple-<targets/morphs> is enabled, "
+            "save each manipulated function as a file in a directory "
+            "named NAME. "
+            "you can specify names for each saved function file using "
+            "--save-names-file."
+        ),
+    )
+    parser.add_option(
+        "--diff",
+        "--get-diff",
+        dest="get_diff",
+        action="store_true",
+        help=(
+            "Save the difference curve rather than the manipulated function. "
+            "This is computed as manipulated function minus target function. "
+            "The difference curve is computed on the interval shared by the "
+            "grid of the objective and target function."
+        ),
+    )
+    parser.add_option(
+        "-v",
+        "--verbose",
+        dest="verbose",
+        action="store_true",
+        help="Print additional header details to saved files.",
+    )
+    parser.add_option(
+        "--xmin",
+        type="float",
+        metavar="XMIN",
+        help="Minimum x-value (abscissa) to use for function comparisons.",
+    )
+    parser.add_option(
+        "--xmax",
+        type="float",
+        metavar="XMAX",
+        help="Maximum x-value (abscissa) to use for function comparisons.",
+    )
+    parser.add_option(
+        "--tolerance",
+        "-t",
+        type="float",
+        metavar="TOL",
+        help="Specify refiner tolerance as TOL. Default: 10e-8.",
+    )
+    parser.add_option(
+        "--pearson",
+        action="store_true",
+        dest="pearson",
+        help=(
+            "Maximize agreement in the Pearson function. "
+            "Note that this is insensitive to scale."
+        ),
+    )
+    parser.add_option(
+        "--addpearson",
+        action="store_true",
+        dest="addpearson",
+        help=(
+            "Maximize agreement in the Pearson function as well as "
+            "minimizing the residual."
+        ),
+    )
+
+    # Manipulations
+    group = optparse.OptionGroup(
+        parser,
+        "Manipulations",
+        (
+            "These options select the manipulations that are to be applied "
+            "to the function from MORPHFILE. "
+            "The passed values will be refined unless specifically "
+            "excluded with the -a or -x options. "
+            "If no option is specified, the functions from MORPHFILE and "
+            "TARGETFILE will be plotted without any manipulations."
+        ),
+    )
+    parser.add_option_group(group)
+    group.add_option(
+        "-a",
+        "--apply",
+        action="store_false",
+        dest="refine",
+        help="Apply manipulations but do not refine.",
+    )
+    group.add_option(
+        "-x",
+        "--exclude",
+        action="append",
+        dest="exclude",
+        metavar="MANIP",
+        help=(
+            "Exclude a manipulation from refinement by name. "
+            "This can appear multiple times."
+        ),
+    )
+    group.add_option(
+        "--scale",
+        type="float",
+        metavar="SCALE",
+        help=(
+            "Apply scale factor SCALE. "
+            "This multiplies the function ordinate by SCALE."
+        ),
+    )
+    group.add_option(
+        "--stretch",
+        type="float",
+        metavar="STRETCH",
+        help=(
+            "Stretch function grid by a fraction STRETCH. "
+            "This multiplies the function grid by 1+STRETCH."
+        ),
+    )
+    group.add_option(
+        "--squeeze",
+        metavar="a0,a1,...,an",
+        help=(
+            "Squeeze function grid given a polynomial "
+            "a0+a1*x+a2*x^2+...a_n*x^n."
+            "n is dependent on the number of values in the "
+            "user-inputted comma-separated list. "
+            "Repeated and trailing commas are removed before parsing."
+            "When this option is enabled, --hshift is disabled. "
+            "When n>1, --stretch is disabled. "
+            "See online documentation for more information."
+        ),
+    )
+    group.add_option(
+        "--smear",
+        type="float",
+        metavar="SMEAR",
+        help=(
+            "Smear the peaks with a Gaussian of width SMEAR. "
+            "This is done by convolving the function with a "
+            "Gaussian with standard deviation SMEAR. "
+            "If both --smear and --smear-pdf are enabled, "
+            "only --smear-pdf will be applied."
+        ),
+    )
+    group.add_option(
+        "--smear-pdf",
+        type="float",
+        metavar="SMEAR",
+        help=(
+            "Convert PDF to RDF. "
+            "Then, smear peaks with a Gaussian of width SMEAR. "
+            "Convert back to PDF. "
+            "If both --smear and --smear-pdf are enabled, "
+            "only --smear-pdf will be applied."
+        ),
+    )
+    group.add_option(
+        "--slope",
+        type="float",
+        dest="baselineslope",
+        help=(
+            "Slope of the baseline. "
+            "For a bulk material with scale factor 1, "
+            "this will have value -4\u03C0 times the atomic density. "
+            "Otherwise, you can estimate it by dividing the y "
+            "position from the x position "
+            "of the base of the first peak. "
+            "This is used with the option "
+            "--smear-pdf to convert from the PDF to RDF. "
+            "It will be estimated as a number near"
+            "-0.5 if not provided. "
+        ),
+    )
+    group.add_option(
+        "--hshift",
+        type="float",
+        metavar="HSHIFT",
+        help="Shift the function horizontally by HSHIFT to the right.",
+    )
+    group.add_option(
+        "--vshift",
+        type="float",
+        metavar="VSHIFT",
+        help="Shift the function vertically by VSHIFT upward.",
+    )
+    group.add_option(
+        "--qdamp",
+        type="float",
+        metavar="QDAMP",
+        help="Dampen PDF by a factor QDAMP.",
+    )
+    group.add_option(
+        "--radius",
+        type="float",
+        metavar="RADIUS",
+        help=(
+            "Apply characteristic function of sphere with radius "
+            "RADIUS. If PRADIUS is also specified, instead apply "
+            "characteristic function of spheroid with equatorial "
+            "radius RADIUS and polar radius PRADIUS."
+        ),
+    )
+    group.add_option(
+        "--pradius",
+        type="float",
+        metavar="PRADIUS",
+        help=(
+            "Apply characteristic function of spheroid with "
+            "equatorial radius RADIUS and polar radius PRADIUS. If only "
+            "PRADIUS is specified, instead apply characteristic function of "
+            "sphere with radius PRADIUS."
+        ),
+    )
+    group.add_option(
+        "--iradius",
+        type="float",
+        metavar="IRADIUS",
+        help=(
+            "Apply inverse characteristic function of sphere with radius "
+            "IRADIUS. If IPRADIUS is also specified, instead apply inverse "
+            "characteristic function of spheroid with equatorial radius "
+            "IRADIUS and polar radius IPRADIUS."
+        ),
+    )
+    group.add_option(
+        "--ipradius",
+        type="float",
+        metavar="IPRADIUS",
+        help=(
+            "Apply inverse characteristic function of spheroid with "
+            "equatorial radius IRADIUS and polar radius IPRADIUS. If only "
+            "IPRADIUS is specified, instead apply inverse characteristic "
+            "function of sphere with radius IPRADIUS."
+        ),
+    )
+
+    # Plot Options
+    group = optparse.OptionGroup(
+        parser,
+        "Plot Options",
+        (
+            "These options control plotting. The manipulated and target"
+            "functions will be plotted against each other with a difference "
+            "curve below. "
+            "When --multiple-<targets/morphs> is enabled, the value of a "
+            "parameter (specified by --plot-parameter) will be plotted "
+            "instead."
+        ),
+    )
+    parser.add_option_group(group)
+    group.add_option(
+        "-n",
+        "--noplot",
+        action="store_false",
+        dest="plot",
+        help="""Do not show a plot.""",
+    )
+    group.add_option(
+        "--mlabel",
+        metavar="MLABEL",
+        dest="mlabel",
+        help=(
+            "Set label for morphed data to MLABEL on plot. "
+            "Default label is MORPHFILE."
+        ),
+    )
+    group.add_option(
+        "--tlabel",
+        metavar="TLABEL",
+        dest="tlabel",
+        help=(
+            "Set label for target data to TLABEL on plot. "
+            "Default label is TARGETFILE."
+        ),
+    )
+    group.add_option(
+        "--pmin",
+        type="float",
+        help="Minimum x-value to plot. Defaults to XMIN.",
+    )
+    group.add_option(
+        "--pmax",
+        type="float",
+        help="Maximum x-value to plot. Defaults to XMAX.",
+    )
+    group.add_option(
+        "--maglim",
+        type="float",
+        help="Magnify plot curves beyond x=MAGLIM by MAG.",
+    )
+    group.add_option(
+        "--mag",
+        type="float",
+        help="Magnify plot curves beyond x=MAGLIM by MAG.",
+    )
+    group.add_option(
+        "--lwidth", type="float", help="Line thickness of plotted curves."
+    )
+
+    # Multiple morph options
+    group = optparse.OptionGroup(
+        parser,
+        "Multiple Morphs",
+        (
+            "This program can morph a function against multiple targets in"
+            " one command. "
+            "See -s and Plot Options for how saving and plotting "
+            "functionality changes when performing multiple morphs."
+        ),
+    )
+    parser.add_option_group(group)
+    group.add_option(
+        "--multiple-morphs",
+        dest="multiple_morphs",
+        action="store_true",
+        help=(
+            f"Usage: '{prog_short} --multiple-morphs [options] DIRECTORY "
+            f"TARGET'. "
+            f"Morphs every file in DIRECTORY to the a single TARGET file. "
+            f"Paths for DIRECTORY and TARGET are relative to the current "
+            f"working directory. "
+            "By default, the Rw for each morph is plotted, where the x-axis "
+            "is sorted alphanumerically by filename of the file being "
+            "morphed. "
+            "Use --sort-by option to change the x-axis order. "
+            "Use --plot-parameter to modify the parameter plotted on the "
+            "y-axis."
+        ),
+    )
+    group.add_option(
+        "--multiple-targets",
+        dest="multiple_targets",
+        action="store_true",
+        help=(
+            f"Usage: '{prog_short} --multiple-targets [options] MORPH "
+            f"DIRECTORY'. "
+            f"Morphs the MORPH file to every file in DIRECTORY. "
+            f"Paths for MORPH and DIRECTORY are relative to the current "
+            f"working directory. "
+            "By default, the Rw for each morph is plotted, where the x-axis "
+            "is sorted alphanumerically by filename of the file being "
+            "morphed. "
+            "Use --sort-by option to change the x-axis order. "
+            "Use --plot-parameter to modify the parameter plotted on the "
+            "y-axis."
+        ),
+    )
+    group.add_option(
+        "--sort-by",
+        metavar="FIELD",
+        dest="field",
+        help=(
+            "Used with --multiple-<targets/morphs> to sort files in "
+            "DIRECTORY by FIELD. "
+            "If the FIELD being used has a numerical value, sort from "
+            "lowest to highest unless --reverse is enabled. "
+            "Otherwise, sort in ASCII sort order. "
+            "The program will look for the FIELD (case insensitive) in the "
+            "header of each of the files in DIRECTORY. "
+            "If plotting is enabled, the x-axis of the plot will be the "
+            "field."
+        ),
+    )
+    group.add_option(
+        "--reverse",
+        dest="reverse",
+        action="store_true",
+        help="""Sort from highest to lowest instead.""",
+    )
+    group.add_option(
+        "--serial-file",
+        metavar="SERIALFILE",
+        dest="serfile",
+        help=(
+            "Look for FIELD in a serialization file (e.g. .json) instead. "
+            "Must specify name of serial file SERIALFILE."
+        ),
+    )
+    group.add_option(
+        "--save-names-file",
+        metavar="NAMESFILE",
+        dest="snamesfile",
+        help=(
+            "Used when both -s and --multiple-<targets/morphs> are enabled. "
+            "Specify names for each manipulated function when saving "
+            "(see -s) using a serial file NAMESFILE. "
+            "The format of NAMESFILE should be as follows: "
+            "each target function is an entry in NAMESFILE. "
+            "For each entry, there should be a key {__save_morph_as__} "
+            "whose value specifies the name to save the manipulated "
+            "function as."
+            "An example .json serialization file is included in the "
+            "tutorial directory on the package GitHub repository."
+        ),
+    )
+    group.add_option(
+        "--plot-parameter",
+        metavar="PLOTPARAM",
+        dest="plotparam",
+        help=(
+            "Used when both plotting and --multiple-<targets/morphs> are "
+            "enabled. Choose a PLOTPARAM to plot for each morph (i.e. adding "
+            "--plot-parameter=Pearson means the program will display a plot "
+            "of the Pearson correlation coefficient for each morph-target pair"
+            "). PLOTPARAM is not case sensitive, so both Pearson and pearson "
+            "indicate the same parameter. When PLOTPARAM is not specified, Rw "
+            "values for each morph-target pair will be plotted. PLOTPARAM "
+            "will be displayed as the vertical axis label for the plot."
+        ),
+    )
+
+    # Defaults
+    parser.set_defaults(multiple=False)
+    parser.set_defaults(reverse=False)
+    parser.set_defaults(plot=True)
+    parser.set_defaults(refine=True)
+    parser.set_defaults(pearson=False)
+    parser.set_defaults(addpearson=False)
+    parser.set_defaults(mag=5)
+    parser.set_defaults(lwidth=1.5)
+
+    return parser

+
+
+
+

+[docs]
+def single_morph(
+    parser, opts, pargs, stdout_flag=True, python_wrap=False, pymorphs=None
+):
+    if len(pargs) < 2:
+        parser.error("You must supply MORPHFILE and TARGETFILE.")
+    elif len(pargs) > 2 and not python_wrap:
+        parser.error(
+            "Too many arguments. Make sure you only supply "
+            "MORPHFILE and TARGETFILE."
+        )
+    elif not (len(pargs) == 2 or len(pargs) == 6) and python_wrap:
+        parser.error("Python wrapper error.")
+
+    # Get the PDFs
+    # If we get from python, we may wrap, which has input size 4
+    if len(pargs) == 6 and python_wrap:
+        x_morph = pargs[2]
+        y_morph = pargs[3]
+        x_target = pargs[4]
+        y_target = pargs[5]
+    else:
+        x_morph, y_morph = getPDFFromFile(pargs[0])
+        x_target, y_target = getPDFFromFile(pargs[1])
+
+    if y_morph is None:
+        parser.error(f"No data table found in: {pargs[0]}.")
+    if y_target is None:
+        parser.error(f"No data table found in: {pargs[1]}.")
+
+    # Get tolerance
+    tolerance = 1e-08
+    if opts.tolerance is not None:
+        tolerance = opts.tolerance
+
+    # Get configuration values
+    scale_in = "None"
+    stretch_in = "None"
+    smear_in = "None"
+    hshift_in = "None"
+    vshift_in = "None"
+    config = {"xmin": opts.xmin, "xmax": opts.xmax, "xstep": None}
+    if (
+        opts.xmin is not None
+        and opts.xmax is not None
+        and opts.xmax <= opts.xmin
+    ):
+        e = "xmin must be less than xmax"
+        parser.custom_error(e)
+
+    # Set up the morphs
+    chain = morphs.MorphChain(config)
+    refpars = []
+
+    # Python-Specific Morphs
+    if pymorphs is not None:
+        # funcxy/funcx/funcy value is a tuple (function,{param_dict})
+        if "funcxy" in pymorphs:
+            mfxy_function = pymorphs["funcxy"][0]
+            mfxy_params = pymorphs["funcxy"][1]
+            chain.append(morphs.MorphFuncxy())
+            config["funcxy_function"] = mfxy_function
+            config["funcxy"] = mfxy_params
+            refpars.append("funcxy")
+        if "funcx" in pymorphs:
+            mfx_function = pymorphs["funcx"][0]
+            mfx_params = pymorphs["funcx"][1]
+            chain.append(morphs.MorphFuncx())
+            config["funcx_function"] = mfx_function
+            config["funcx"] = mfx_params
+            refpars.append("funcx")
+        if "funcy" in pymorphs:
+            mfy_function = pymorphs["funcy"][0]
+            mfy_params = pymorphs["funcy"][1]
+            chain.append(morphs.MorphFuncy())
+            config["funcy_function"] = mfy_function
+            config["funcy"] = mfy_params
+            refpars.append("funcy")
+
+    # Squeeze
+    squeeze_poly_deg = -1
+    squeeze_dict_in = {}
+    squeeze_morph = None
+    if opts.squeeze is not None:
+        # Handles both list and csv input
+        if (
+            len(opts.squeeze) > 1
+            and opts.squeeze[0] == "["
+            and opts.squeeze[-1] == "]"
+        ):
+            opts.squeeze = opts.squeeze[1:-1]
+        elif (
+            len(opts.squeeze) > 1
+            and opts.squeeze[0] == "("
+            and opts.squeeze[-1] == ")"
+        ):
+            opts.squeeze = opts.squeeze[1:-1]
+        squeeze_coeffs = opts.squeeze.strip().split(",")
+        idx = 0
+        for _, coeff in enumerate(squeeze_coeffs):
+            if coeff.strip() != "":
+                try:
+                    squeeze_dict_in.update({f"a{idx}": float(coeff)})
+                    idx += 1
+                except ValueError:
+                    parser.error(f"{coeff} could not be converted to float.")
+        squeeze_poly_deg = len(squeeze_dict_in.keys())
+        squeeze_morph = morphs.MorphSqueeze()
+        chain.append(squeeze_morph)
+        config["squeeze"] = squeeze_dict_in
+        # config["extrap_index_low"] = None
+        # config["extrap_index_high"] = None
+        refpars.append("squeeze")
+    # Scale
+    if opts.scale is not None:
+        scale_in = opts.scale
+        chain.append(morphs.MorphScale())
+        config["scale"] = scale_in
+        refpars.append("scale")
+    # Stretch
+    # Only enable stretch if squeeze is lower than degree 1
+    stretch_morph = None
+    if opts.stretch is not None and squeeze_poly_deg < 1:
+        stretch_morph = morphs.MorphStretch()
+        chain.append(stretch_morph)
+        stretch_in = opts.stretch
+        config["stretch"] = stretch_in
+        refpars.append("stretch")
+    # Smear
+    if opts.smear_pdf is not None:
+        smear_in = opts.smear_pdf
+        chain.append(helpers.TransformXtalPDFtoRDF())
+        chain.append(morphs.MorphSmear())
+        chain.append(helpers.TransformXtalRDFtoPDF())
+        refpars.append("smear")
+        config["smear"] = smear_in
+        # Set baselineslope if not given
+        config["baselineslope"] = opts.baselineslope
+        if opts.baselineslope is None:
+            config["baselineslope"] = -0.5
+        refpars.append("baselineslope")
+    elif opts.smear is not None:
+        smear_in = opts.smear
+        chain.append(morphs.MorphSmear())
+        refpars.append("smear")
+        config["smear"] = smear_in
+    # Shift
+    # Only enable hshift is squeeze is not enabled
+    shift_morph = None
+    if (
+        opts.hshift is not None and squeeze_poly_deg < 0
+    ) or opts.vshift is not None:
+        shift_morph = morphs.MorphShift()
+        chain.append(shift_morph)
+    if opts.hshift is not None and squeeze_poly_deg < 0:
+        hshift_in = opts.hshift
+        config["hshift"] = hshift_in
+        refpars.append("hshift")
+    if opts.vshift is not None:
+        vshift_in = opts.vshift
+        config["vshift"] = vshift_in
+        refpars.append("vshift")
+    # Size
+    radii = [opts.radius, opts.pradius]
+    nrad = 2 - radii.count(None)
+    if nrad == 1:
+        radii.remove(None)
+        config["radius"] = tools.nn_value(radii[0], "radius or pradius")
+        chain.append(morphs.MorphSphere())
+        refpars.append("radius")
+    elif nrad == 2:
+        config["radius"] = tools.nn_value(radii[0], "radius")
+        refpars.append("radius")
+        config["pradius"] = tools.nn_value(radii[1], "pradius")
+        refpars.append("pradius")
+        chain.append(morphs.MorphSpheroid())
+    iradii = [opts.iradius, opts.ipradius]
+    inrad = 2 - iradii.count(None)
+    if inrad == 1:
+        iradii.remove(None)
+        config["iradius"] = tools.nn_value(iradii[0], "iradius or ipradius")
+        chain.append(morphs.MorphISphere())
+        refpars.append("iradius")
+    elif inrad == 2:
+        config["iradius"] = tools.nn_value(iradii[0], "iradius")
+        refpars.append("iradius")
+        config["ipradius"] = tools.nn_value(iradii[1], "ipradius")
+        refpars.append("ipradius")
+        chain.append(morphs.MorphISpheroid())
+
+    # Resolution
+    if opts.qdamp is not None:
+        chain.append(morphs.MorphResolutionDamping())
+        refpars.append("qdamp")
+        config["qdamp"] = opts.qdamp
+
+    # Add the r-range morph, we will remove it when saving and plotting
+    mrg = morphs.MorphRGrid()
+    chain.append(mrg)
+
+    # Now remove non-refinable parameters
+    if opts.exclude is not None:
+        refpars = list(set(refpars) - set(opts.exclude))
+        if "stretch" in opts.exclude:
+            stretch_morph = None
+
+    # Refine or execute the morph
+    refiner = refine.Refiner(
+        chain, x_morph, y_morph, x_target, y_target, tolerance=tolerance
+    )
+    if opts.pearson:
+        refiner.residual = refiner._pearson
+    if opts.addpearson:
+        refiner.residual = refiner._add_pearson
+    if opts.refine and refpars:
+        try:
+            # This works better when we adjust scale and smear first.
+            if "smear" in refpars:
+                rptemp = ["smear"]
+                if "scale" in refpars:
+                    rptemp.append("scale")
+                refiner.refine(*rptemp)
+            # Adjust all parameters
+            refiner.refine(*refpars)
+        except ValueError as e:
+            parser.custom_error(str(e))
+    # Smear is not being refined, but baselineslope needs to refined to apply
+    # smear
+    # Note that baselineslope is only added to the refine list if smear is
+    # applied
+    elif "baselineslope" in refpars:
+        try:
+            refiner.refine(
+                "baselineslope", baselineslope=config["baselineslope"]
+            )
+        except ValueError as e:
+            parser.custom_error(str(e))
+    else:
+        chain(x_morph, y_morph, x_target, y_target)
+
+    # THROW ANY WARNINGS HERE
+    io.handle_extrapolation_warnings(squeeze_morph)
+    io.handle_check_increase_warning(squeeze_morph)
+    io.handle_extrapolation_warnings(shift_morph)
+    io.handle_extrapolation_warnings(stretch_morph)
+
+    # Get Rw for the morph range
+    rw = tools.getRw(chain)
+    pcc = tools.get_pearson(chain)
+    # Replace the MorphRGrid with Morph identity
+    # This removes the r-range morph as mentioned above
+    mrg = morphs.Morph()
+    chain(x_morph, y_morph, x_target, y_target)
+
+    # FOR FUTURE MAINTAINERS
+    # Any new morph should have their input morph parameters updated here
+    # You should also update the IO in morph_io
+    # if you think there requires special handling
+
+    # Input morph parameters
+    morph_inputs = io.build_morph_inputs_container(
+        opts.scale,
+        opts.stretch,
+        opts.smear_pdf,
+        opts.smear,
+        opts.hshift,
+        opts.vshift,
+        opts.squeeze,
+    )
+    # Special python morph inputs (for single morph only)
+    if pymorphs is not None:
+        if "funcxy" in pymorphs:
+            for funcxy_param in pymorphs["funcxy"][1].keys():
+                morph_inputs.update(
+                    {
+                        f"funcxy {funcxy_param}": pymorphs["funcxy"][1][
+                            funcxy_param
+                        ]
+                    }
+                )
+        if "funcy" in pymorphs:
+            for funcy_param in pymorphs["funcy"][1].keys():
+                morph_inputs.update(
+                    {f"funcy {funcy_param}": pymorphs["funcy"][1][funcy_param]}
+                )
+        if "funcx" in pymorphs:
+            for funcy_param in pymorphs["funcx"][1].keys():
+                morph_inputs.update(
+                    {f"funcx {funcy_param}": pymorphs["funcx"][1][funcy_param]}
+                )
+
+    # Output morph parameters
+    morph_results = dict(config.items())
+    # Ensure Rw, Pearson last two outputs
+    morph_results.update({"Rw": rw})
+    morph_results.update({"Pearson": pcc})
+
+    # Print summary to terminal and save morph to file if requested
+    xy_save = [chain.x_morph_out, chain.y_morph_out]
+    if opts.get_diff is not None:
+        diff_chain = morphs.MorphChain(
+            {"xmin": None, "xmax": None, "xstep": None}
+        )
+        diff_chain.append(morphs.MorphRGrid())
+        diff_chain(
+            chain.x_morph_out,
+            chain.y_morph_out,
+            chain.x_target_in,
+            chain.y_target_in,
+        )
+        xy_save = [
+            diff_chain.x_morph_out,
+            diff_chain.y_morph_out - diff_chain.y_target_out,
+        ]
+    try:
+        io.single_morph_output(
+            morph_inputs,
+            morph_results,
+            save_file=opts.slocation,
+            morph_file=pargs[0],
+            xy_out=xy_save,
+            verbose=opts.verbose,
+            stdout_flag=stdout_flag,
+        )
+
+    except (FileNotFoundError, RuntimeError):
+        save_fail_message = "Unable to save to designated location."
+        parser.custom_error(save_fail_message)
+
+    if opts.plot:
+        pairlist = [chain.xy_target_out, chain.xy_morph_out]
+        labels = [pargs[1], pargs[0]]  # Default is to use file names
+
+        # If user chooses labels
+        if opts.mlabel is not None:
+            labels[1] = opts.mlabel
+        if opts.tlabel is not None:
+            labels[0] = opts.tlabel
+
+        # Plot extent defaults to calculation extent
+        pmin = opts.pmin if opts.pmin is not None else opts.xmin
+        pmax = opts.pmax if opts.pmax is not None else opts.xmax
+        maglim = opts.maglim
+        mag = opts.mag
+        l_width = opts.lwidth
+        plot.compare_funcs(
+            pairlist,
+            labels,
+            xmin=pmin,
+            xmax=pmax,
+            maglim=maglim,
+            mag=mag,
+            rw=rw,
+            l_width=l_width,
+        )
+
+    # Return different things depending on whether it is python interfaced
+    if python_wrap:
+        morph_info = morph_results
+        morph_table = numpy.array(xy_save).T
+        return morph_info, morph_table
+    else:
+        return morph_results

+
+
+
+

+[docs]
+def multiple_targets(parser, opts, pargs, stdout_flag=True, python_wrap=False):
+    # Custom error messages since usage is distinct when --multiple tag is
+    # applied
+    if len(pargs) < 2:
+        parser.custom_error(
+            "You must supply a FILE and DIRECTORY. "
+            "See --multiple-targets under --help for usage."
+        )
+    elif len(pargs) > 2:
+        parser.custom_error(
+            "Too many arguments. You must only supply a FILE and a DIRECTORY."
+        )
+
+    # Parse paths
+    morph_file = Path(pargs[0])
+    if not morph_file.is_file():
+        parser.custom_error(
+            f"{morph_file} is not a file. Go to --help for usage."
+        )
+    target_directory = Path(pargs[1])
+    if not target_directory.is_dir():
+        parser.custom_error(
+            f"{target_directory} is not a directory. Go to --help for usage."
+        )
+
+    # Get list of files from target directory
+    target_list = list(target_directory.iterdir())
+    to_remove = []
+    for target in target_list:
+        if target.is_dir():
+            to_remove.append(target)
+    for target in to_remove:
+        target_list.remove(target)
+
+    # Do not morph morph_file against itself if it is in the same directory
+    if morph_file in target_list:
+        target_list.remove(morph_file)
+
+    # Format field name for printing and plotting
+    field = None
+    if opts.field is not None:
+        field_words = opts.field.split()
+        field = ""
+        for word in field_words:
+            field += f"{word[0].upper()}{word[1:].lower()}"
+    field_list = None
+
+    # Sort files in directory by some field
+    if field is not None:
+        try:
+            target_list, field_list = tools.field_sort(
+                target_list,
+                field,
+                opts.reverse,
+                opts.serfile,
+                get_field_values=True,
+            )
+        except KeyError:
+            if opts.serfile is not None:
+                parser.custom_error(
+                    "The requested field was not found in the metadata file."
+                )
+            else:
+                parser.custom_error(
+                    "The requested field is missing from a file header."
+                )
+    else:
+        # Default is alphabetical sort
+        target_list.sort(reverse=opts.reverse)
+
+    # Disable single morph plotting
+    plot_opt = opts.plot
+    opts.plot = False
+
+    # Set up saving
+    save_directory = opts.slocation  # User-given directory for saves
+    save_names_file = (
+        opts.snamesfile
+    )  # User-given serialfile with names for each morph
+    save_morphs_here = None  # Subdirectory for saving morphed functions
+    save_names = {}  # Dictionary of names to save each morph as
+    if save_directory is not None:
+        try:
+            save_morphs_here = io.create_morphs_directory(save_directory)
+
+        # Could not create directory or find names to save morphs as
+        except (FileNotFoundError, RuntimeError):
+            save_fail_message = "\nUnable to create directory"
+            parser.custom_error(save_fail_message)
+
+        try:
+            save_names = io.get_multisave_names(
+                target_list, save_names_file=save_names_file
+            )
+            # Could not create directory or find names to save morphs as
+        except FileNotFoundError:
+            save_fail_message = "\nUnable to read from save names file"
+            parser.custom_error(save_fail_message)
+
+    # Morph morph_file against all other files in target_directory
+    morph_results = {}
+    for target_file in target_list:
+        if target_file.is_file:
+            # Set the save file destination to be a file within the SLOC
+            # directory
+            if save_directory is not None:
+                save_as = save_names[target_file.name][__save_morph_as__]
+                opts.slocation = Path(save_morphs_here).joinpath(save_as)
+            # Perform a morph of morph_file against target_file
+            pargs = [morph_file, target_file]
+            morph_results.update(
+                {
+                    target_file.name: single_morph(
+                        parser, opts, pargs, stdout_flag=False
+                    ),
+                }
+            )
+
+    target_file_names = []
+    for key in morph_results.keys():
+        target_file_names.append(key)
+
+    morph_inputs = io.build_morph_inputs_container(
+        opts.scale,
+        opts.stretch,
+        opts.smear_pdf,
+        opts.smear,
+        opts.hshift,
+        opts.vshift,
+        opts.squeeze,
+    )
+
+    try:
+        # Print summary of morphs to terminal and to file (if requested)
+        io.multiple_morph_output(
+            morph_inputs,
+            morph_results,
+            target_file_names,
+            save_directory=save_directory,
+            morph_file=morph_file,
+            target_directory=target_directory,
+            field=field,
+            field_list=field_list,
+            verbose=opts.verbose,
+            stdout_flag=stdout_flag,
+        )
+    except (FileNotFoundError, RuntimeError):
+        save_fail_message = "Unable to save summary to directory."
+        parser.custom_error(save_fail_message)
+
+    # Plot the values of some parameter for each target if requested
+    if plot_opt:
+        plot_results = io.tabulate_results(morph_results)
+        # Default parameter is Rw
+        param_name = r"$R_w$"
+        param_list = plot_results["Rw"]
+        # Find parameter if specified
+        if opts.plotparam is not None:
+            param_name = opts.plotparam
+            param_list = tools.case_insensitive_dictionary_search(
+                opts.plotparam, plot_results
+            )
+        # Not an available parameter to plot or no values found for the
+        # parameter
+        if param_list is None:
+            parser.custom_error(
+                "Cannot find specified plot parameter. No plot shown."
+            )
+        else:
+            try:
+                if field_list is not None:
+                    plot.plot_param(field_list, param_list, param_name, field)
+                else:
+                    plot.plot_param(target_file_names, param_list, param_name)
+            # Can occur for non-refined plotting parameters
+            # i.e. --smear is not selected as an option, but smear is the
+            # plotting parameter
+            except ValueError:
+                parser.custom_error(
+                    "The plot parameter is missing values for at least one "
+                    "morph and target pair. No plot shown."
+                )
+
+    return morph_results

+
+
+
+

+[docs]
+def multiple_morphs(parser, opts, pargs, stdout_flag=True, python_wrap=False):
+    # Custom error messages since usage is distinct when --multiple tag is
+    # applied
+    if len(pargs) < 2:
+        parser.custom_error(
+            "You must supply a DIRECTORY and FILE. "
+            "See --multiple-morphs under --help for usage."
+        )
+    elif len(pargs) > 2:
+        parser.custom_error(
+            "Too many arguments. You must only supply a DIRECTORY and FILE."
+        )
+
+    # Parse paths
+    target_file = Path(pargs[1])
+    if not target_file.is_file():
+        parser.custom_error(
+            f"{target_file} is not a file. Go to --help for usage."
+        )
+    morph_directory = Path(pargs[0])
+    if not morph_directory.is_dir():
+        parser.custom_error(
+            f"{morph_directory} is not a directory. Go to --help for usage."
+        )
+
+    # Get list of files from morph directory
+    morph_list = list(morph_directory.iterdir())
+    to_remove = []
+    for morph in morph_list:
+        if morph.is_dir():
+            to_remove.append(morph)
+    for morph in to_remove:
+        morph_list.remove(morph)
+
+    # Do not morph target_file against itself if it is in the same directory
+    if target_file in morph_list:
+        morph_list.remove(target_file)
+
+    # Format field name for printing and plotting
+    field = None
+    if opts.field is not None:
+        field_words = opts.field.split()
+        field = ""
+        for word in field_words:
+            field += f"{word[0].upper()}{word[1:].lower()}"
+    field_list = None
+
+    # Sort files in directory by some field
+    if field is not None:
+        try:
+            morph_list, field_list = tools.field_sort(
+                morph_list,
+                field,
+                opts.reverse,
+                opts.serfile,
+                get_field_values=True,
+            )
+        except KeyError:
+            if opts.serfile is not None:
+                parser.custom_error(
+                    "The requested field was not found in the metadata file."
+                )
+            else:
+                parser.custom_error(
+                    "The requested field is missing from a PDF file header."
+                )
+    else:
+        # Default is alphabetical sort
+        morph_list.sort(reverse=opts.reverse)
+
+    # Disable single morph plotting
+    plot_opt = opts.plot
+    opts.plot = False
+
+    # Set up saving
+    save_directory = opts.slocation  # User-given directory for saves
+    save_names_file = (
+        opts.snamesfile
+    )  # User-given serialfile with names for each morph
+    save_morphs_here = None  # Subdirectory for saving morphed PDFs
+    save_names = {}  # Dictionary of names to save each morph as
+    if save_directory is not None:
+        try:
+            save_morphs_here = io.create_morphs_directory(save_directory)
+
+        # Could not create directory or find names to save morphs as
+        except (FileNotFoundError, RuntimeError):
+            save_fail_message = "\nUnable to create directory"
+            parser.custom_error(save_fail_message)
+
+        try:
+            save_names = io.get_multisave_names(
+                morph_list, save_names_file=save_names_file
+            )
+            # Could not create directory or find names to save morphs as
+        except FileNotFoundError:
+            save_fail_message = "\nUnable to read from save names file"
+            parser.custom_error(save_fail_message)
+
+    # Morph morph_file against all other files in target_directory
+    morph_results = {}
+    for morph_file in morph_list:
+        if morph_file.is_file:
+            # Set the save file destination to be a file within the SLOC
+            # directory
+            if save_directory is not None:
+                save_as = save_names[morph_file.name][__save_morph_as__]
+                opts.slocation = Path(save_morphs_here).joinpath(save_as)
+            # Perform a morph of morph_file against target_file
+            pargs = [morph_file, target_file]
+            morph_results.update(
+                {
+                    morph_file.name: single_morph(
+                        parser, opts, pargs, stdout_flag=False
+                    ),
+                }
+            )
+
+    morph_file_names = []
+    for key in morph_results.keys():
+        morph_file_names.append(key)
+
+    morph_inputs = io.build_morph_inputs_container(
+        opts.scale,
+        opts.stretch,
+        opts.smear_pdf,
+        opts.smear,
+        opts.hshift,
+        opts.vshift,
+        opts.squeeze,
+    )
+
+    try:
+        # Print summary of morphs to terminal and to file (if requested)
+        io.multiple_morph_output(
+            morph_inputs,
+            morph_results,
+            morph_file_names,
+            save_directory=save_directory,
+            morph_file=target_file,
+            target_directory=morph_directory,
+            field=field,
+            field_list=field_list,
+            verbose=opts.verbose,
+            stdout_flag=stdout_flag,
+            mm=True,
+        )
+    except (FileNotFoundError, RuntimeError):
+        save_fail_message = "Unable to save summary to directory."
+        parser.custom_error(save_fail_message)
+
+    # Plot the values of some parameter for each target if requested
+    if plot_opt:
+        plot_results = io.tabulate_results(morph_results)
+        # Default parameter is Rw
+        param_name = r"$R_w$"
+        param_list = plot_results["Rw"]
+        # Find parameter if specified
+        if opts.plotparam is not None:
+            param_name = opts.plotparam
+            param_list = tools.case_insensitive_dictionary_search(
+                opts.plotparam, plot_results
+            )
+        # Not an available parameter to plot or no values found for the
+        # parameter
+        if param_list is None:
+            parser.custom_error(
+                "Cannot find specified plot parameter. No plot shown."
+            )
+        else:
+            try:
+                if field_list is not None:
+                    plot.plot_param(field_list, param_list, param_name, field)
+                else:
+                    plot.plot_param(morph_file_names, param_list, param_name)
+            # Can occur for non-refined plotting parameters
+            # i.e. --smear is not selected as an option, but smear is the
+            # plotting parameter
+            except ValueError:
+                parser.custom_error(
+                    "The plot parameter is missing values for at least one "
+                    "morph and target pair. No plot shown."
+                )
+
+    return morph_results

+
+
+
+

+[docs]
+def getPDFFromFile(fn):
+    from diffpy.morph.tools import readPDF
+
+    try:
+        r, gr = readPDF(fn)
+    except IOError as errmsg:
+        print("%s: %s" % (fn, errmsg), file=sys.stderr)
+        sys.exit(1)
+    except ValueError:
+        print("Cannot read %s" % fn, file=sys.stderr)
+        sys.exit(1)
+
+    return r, gr

+
+
+
+

+[docs]
+def main():
+    parser = create_option_parser()
+    (opts, pargs) = parser.parse_args()
+    if opts.multiple_targets:
+        multiple_targets(parser, opts, pargs, stdout_flag=True)
+    elif opts.multiple_morphs:
+        multiple_morphs(parser, opts, pargs, stdout_flag=True)
+    else:
+        single_morph(parser, opts, pargs, stdout_flag=True)

+
+
+
+if __name__ == "__main__":
+    main()
+
+ +
+
+
+ +
+ +
+

© Copyright 2026, The Trustees of Columbia University in the City of New York.

+
+ + Built with Sphinx using a + theme + provided by Read the Docs. + + +
+
+
+
+
+ + + + \ No newline at end of file diff --git a/_modules/diffpy/morph/morphpy.html b/_modules/diffpy/morph/morphpy.html new file mode 100644 index 00000000..e5fe8d1f --- /dev/null +++ b/_modules/diffpy/morph/morphpy.html @@ -0,0 +1,310 @@ + + + + + + + + diffpy.morph.morphpy — diffpy.morph 0.0.1 documentation + + + + + + + + + + + + + + + + + + +
+ + +
+ +
+
+
+ +
+
+
+
+ +

Source code for diffpy.morph.morphpy

+#!/usr/bin/env python
+
+import numpy as np
+
+from diffpy.morph.morphapp import create_option_parser, single_morph
+
+
+

+[docs]
+def get_args(parser, params, kwargs):
+    inputs = []
+    for key, value in params.items():
+        if value is not None:
+            inputs.append(f"--{key}")
+            inputs.append(f"{value}")
+    for key, value in kwargs.items():
+        key = key.replace("_", "-")
+        if key == "exclude":
+            for param in value:
+                inputs.append(f"--{key}")
+                inputs.append(f"{param}")
+        else:
+            inputs.append(f"--{key}")
+            inputs.append(f"{value}")
+    (opts, pargs) = parser.parse_args(inputs)
+    return opts, pargs

+
+
+
+def __get_morph_opts__(parser, scale, stretch, smear, plot, **kwargs):
+    # Check for Python-specific options
+    python_morphs = ["funcy", "funcx", "funcxy"]
+    pymorphs = {}
+    for pmorph in python_morphs:
+        if pmorph in kwargs:
+            pmorph_value = kwargs.pop(pmorph)
+            pymorphs.update({pmorph: pmorph_value})
+
+    # Special handling of parameters with dashes
+    kwargs_copy = kwargs.copy()
+    kwargs = {}
+    for key in kwargs_copy.keys():
+        new_key = key
+        if "_" in key:
+            new_key = key.replace("_", "-")
+        kwargs.update({new_key: kwargs_copy[key]})
+
+    # Special handling of store_true and store_false parameters
+    opts_storing_values = [
+        "verbose",
+        "pearson",
+        "addpearson",
+        "apply",
+        "reverse",
+        "diff",
+        "get-diff",
+    ]
+    opts_to_ignore = ["multiple-morphs", "multiple-targets"]
+    for opt in opts_storing_values:
+        if opt in kwargs:
+            # Remove if user sets false in params
+            if not kwargs[opt]:
+                kwargs.pop(opt)
+    for opt in opts_to_ignore:
+        if opt in kwargs:
+            kwargs.pop(opt)
+
+    # Wrap the CLI
+    params = {
+        "scale": scale,
+        "stretch": stretch,
+        "smear": smear,
+        "noplot": True if not plot else None,
+    }
+    opts, _ = get_args(parser, params, kwargs)
+
+    if not len(pymorphs) > 0:
+        pymorphs = None
+
+    return opts, pymorphs
+
+
+# Take in file names as input.
+

+[docs]
+def morph(
+    morph_file,
+    target_file,
+    scale=None,
+    stretch=None,
+    smear=None,
+    plot=False,
+    **kwargs,
+):
+    """Run diffpy.morph at Python level.
+
+    Parameters
+    ----------
+    morph_file: str or numpy.array
+        Path-like object to the file to be morphed.
+    target_file: str or numpy.array
+        Path-like object to the target file.
+    scale: float, optional
+        Initial guess for the scaling parameter.
+        Refinement is done only for parameter that are not None.
+    stretch: float, optional
+        Initial guess for the stretching parameter.
+    smear: float, optional
+        Initial guess for the smearing parameter.
+    plot: bool
+        Show a plot of the morphed and target functions as well as the
+        difference curve (default: False).
+    kwargs: str, float, list, tuple, bool
+        See the diffpy.morph website for full list of options.
+    Returns
+    -------
+    morph_info: dict
+        Summary of morph parameters (e.g. scale, stretch, smear, rmin, rmax)
+        and results (e.g. Pearson, Rw).
+    morph_table: list
+        Function after morph where morph_table[:,0] is the abscissa and
+        morph_table[:,1] is the ordinate.
+    """
+    pargs = [morph_file, target_file]
+    parser = create_option_parser()
+    opts, pymorphs = __get_morph_opts__(
+        parser, scale, stretch, smear, plot, **kwargs
+    )
+
+    return single_morph(
+        parser,
+        opts,
+        pargs,
+        stdout_flag=False,
+        python_wrap=True,
+        pymorphs=pymorphs,
+    )

+
+
+
+# Take in array-like objects as input.
+

+[docs]
+def morph_arrays(
+    morph_table,
+    target_table,
+    scale=None,
+    stretch=None,
+    smear=None,
+    plot=False,
+    **kwargs,
+):
+    """Run diffpy.morph at Python level.
+
+    Parameters
+    ----------
+    morph_table: numpy.array
+        Two-column array of (r, gr) for morphed function.
+    target_table: numpy.array
+        Two-column array of (r, gr) for target function.
+    scale: float, optional
+        Initial guess for the scaling parameter.
+        Refinement is done only for parameter that are not None.
+    stretch: float, optional
+        Initial guess for the stretching parameter.
+    smear: float, optional
+        Initial guess for the smearing parameter.
+    plot: bool
+        Show a plot of the morphed and target functions as well as the
+        difference curve (default: False).
+    kwargs: str, float, list, tuple, bool
+        See the diffpy.morph website for full list of options.
+    Returns
+    -------
+    morph_info: dict
+        Summary of morph parameters (e.g. scale, stretch, smear, rmin, rmax)
+        and results (e.g. Pearson, Rw).
+    morph_table: list
+        Function after morph where morph_table[:,0] is the abscissa and
+        morph_table[:,1] is the ordinate.
+    """
+    morph_table = np.array(morph_table)
+    target_table = np.array(target_table)
+    x_morph = morph_table[:, 0]
+    y_morph = morph_table[:, 1]
+    x_target = target_table[:, 0]
+    y_target = target_table[:, 1]
+    pargs = ["Morph", "Target", x_morph, y_morph, x_target, y_target]
+    parser = create_option_parser()
+    opts, pymorphs = __get_morph_opts__(
+        parser, scale, stretch, smear, plot, **kwargs
+    )
+
+    return single_morph(
+        parser,
+        opts,
+        pargs,
+        stdout_flag=False,
+        python_wrap=True,
+        pymorphs=pymorphs,
+    )

+
+
+ +
+
+
+ +
+ +
+

© Copyright 2026, The Trustees of Columbia University in the City of New York.

+
+ + Built with Sphinx using a + theme + provided by Read the Docs. + + +
+
+
+
+
+ + + + \ No newline at end of file diff --git a/_modules/diffpy/morph/morphs/morph.html b/_modules/diffpy/morph/morphs/morph.html new file mode 100644 index 00000000..05ba55c7 --- /dev/null +++ b/_modules/diffpy/morph/morphs/morph.html @@ -0,0 +1,448 @@ + + + + + + + + diffpy.morph.morphs.morph — diffpy.morph 0.0.1 documentation + + + + + + + + + + + + + + + + + + +
+ + +
+ +
+
+
+ +
+
+
+
+ +

Source code for diffpy.morph.morphs.morph

+#!/usr/bin/env python
+##############################################################################
+#
+# diffpy.morph   by DANSE Diffraction group
+#                   Simon J. L. Billinge
+#                   (c) 2010 Trustees of the Columbia University
+#                   in the City of New York.  All rights reserved.
+#
+# File coded by:    Pavol Juhas, Chris Farrow
+#
+# See AUTHORS.txt for a list of people who contributed.
+# See LICENSE.txt for license information.
+#
+##############################################################################
+"""Morph -- base class for defining a morph."""
+import numpy
+
+LABEL_RA = "r (A)"  # r-grid
+LABEL_GR = "G (1/A^2)"  # PDF G(r)
+LABEL_RR = "R (1/A)"  # RDF R(r)
+
+
+

+[docs]
+class Morph(object):
+    """Base class for implementing a morph given a target.
+
+    Adapted from diffpy.pdfgetx to include two sets of arrays that get passed
+    through.
+
+    Attributes are taken from config when not found locally. The morph may
+    modify the config dictionary. This is the means by which to communicate
+    automatically modified attributes.
+
+    Class Attributes
+    ----------------
+    summary
+        Short description of a morph.
+    xinlabel
+        Descriptive label for the x input array.
+    yinlabel
+        Descriptive label for the y input array.
+    xoutlabel
+        Descriptive label for the x output array.
+    youtlabel
+        Descriptive label for the y output array.
+    parnames: list
+        Names of configuration variables.
+
+    Instance Attributes
+    -------------------
+    config: dict
+        All configuration variables.
+    x_morph_in
+        Last morph input x data.
+    y_morph_in
+        Last morph input y data.
+    x_morph_out
+        Last morph result x data.
+    y_morph_out
+        Last morph result y data.
+    x_target_in
+        Last target input x data.
+    y_target_in
+        Last target input y data.
+    x_target_out
+        Last target result x data.
+    y_target_out
+        Last target result y data.
+
+    Properties
+    ----------
+    xy_morph_in
+        Tuple of (x_morph_in, y_morph_in).
+    xy_morph_out
+        Tuple of (x_morph_out, y_morph_out).
+    xy_target_in
+        Tuple of (x_target_in, y_target_in).
+    xy_target_out
+        Tuple of (x_target_out, y_target_out).
+    xyallout
+        Tuple of (x_morph_out, y_morph_out, x_target_out, y_target_out).
+    """
+
+    # Class variables
+    # default array types are empty
+    summary = "identity transformation"
+    xinlabel = "x"
+    yinlabel = "y"
+    xoutlabel = "x"
+    youtlabel = "y"
+    parnames = []
+
+    # Properties
+
+    xy_morph_in = property(
+        lambda self: (self.x_morph_in, self.y_morph_in),
+        doc="Return a tuple of morph input arrays",
+    )
+    xy_morph_out = property(
+        lambda self: (self.x_morph_out, self.y_morph_out),
+        doc="Return a tuple of morph output arrays",
+    )
+    xy_target_in = property(
+        lambda self: (self.x_target_in, self.y_target_in),
+        doc="Return a tuple of target input arrays",
+    )
+    xy_target_out = property(
+        lambda self: (self.x_target_out, self.y_target_out),
+        doc="Return a tuple of target output arrays",
+    )
+    xyallout = property(
+        lambda self: (
+            self.x_morph_out,
+            self.y_morph_out,
+            self.x_target_out,
+            self.y_target_out,
+        ),
+        doc="Return a tuple of all output arrays",
+    )
+
+    def __init__(self, config=None):
+        """Create a default Morph instance.
+
+        config: dict
+            All configuration variables.
+        """
+        # declare empty attributes
+        self.extrapolation_info = None
+        if config is None:
+            config = {}
+        self.x_morph_in = None
+        self.y_morph_in = None
+        self.x_morph_out = None
+        self.y_morph_out = None
+        self.x_target_in = None
+        self.y_target_in = None
+        self.x_target_out = None
+        self.y_target_out = None
+        # process arguments
+        self.applyConfig(config)
+        return
+
+

+[docs]
+    def morph(self, x_morph, y_morph, x_target, y_target):
+        """Morph arrays morphed or target.
+
+        Identity operation.
+        This method should be overloaded in a derived class.
+
+        Parameters
+        ----------
+        x_morph, y_morph
+            Morphed arrays.
+        x_target, y_target
+            Target arrays.
+
+        Returns
+        -------
+        tuple
+            A tuple of numpy arrays
+            (x_morph_out, y_morph_out, x_target_out, y_target_out)
+        """
+        self.x_morph_in = x_morph
+        self.y_morph_in = y_morph
+        self.x_target_in = x_target
+        self.y_target_in = y_target
+        self.x_morph_out = x_morph.copy()
+        self.y_morph_out = y_morph.copy()
+        self.x_target_out = x_target.copy()
+        self.y_target_out = y_target.copy()
+        self.checkConfig()
+        return self.xyallout

+
+
+    def __call__(self, x_morph, y_morph, x_target, y_target):
+        """Alias for morph."""
+        return self.morph(x_morph, y_morph, x_target, y_target)
+
+

+[docs]
+    def applyConfig(self, config):
+        """Process any configuration data from a dictionary.
+
+        Parameters
+        ----------
+        config: dict
+            Configuration dictionary.
+
+        Returns
+        -------
+        No return value.
+        """
+        self.config = config
+        return

+
+
+

+[docs]
+    def checkConfig(self):
+        """Verify data in self.config. No action by default.
+
+        To be overridden in a derived class.
+        """
+        return

+
+
+

+[docs]
+    def plotInputs(self, xylabels=True):
+        """Plot input arrays using matplotlib.pyplot.
+
+        Parameters
+        ----------
+        xylabels
+            Flag for updating x and y axes labels.
+
+        Returns
+        -------
+        list:
+            A list of matplotlib line objects.
+        """
+        from matplotlib.pyplot import plot, xlabel, ylabel
+
+        rv = plot(self.x_target_in, self.y_target_in, label="target")
+        rv = plot(self.x_morph_in, self.y_morph_in, label="morph")
+        if xylabels:
+            xlabel(self.xinlabel)
+            ylabel(self.yinlabel)
+        return rv

+
+
+

+[docs]
+    def plotOutputs(self, xylabels=True, **plotargs):
+        """Plot output arrays using matplotlib.pyplot.
+
+        Parameters
+        ----------
+        xylabels: bool
+            Flag for updating x and y axes labels.
+        plotargs
+            Arguments passed to the pylab plot function.
+            Note that "label" will be ignored.
+
+        Returns
+        -------
+        list
+            A list of matplotlib line objects.
+        """
+        from matplotlib.pyplot import plot, xlabel, ylabel
+
+        pargs = dict(plotargs)
+        pargs.pop("label", None)
+        rv = plot(
+            self.x_target_out, self.y_target_out, label="target", **pargs
+        )
+        rv = plot(self.x_morph_out, self.y_morph_out, label="morph", **pargs)
+        if xylabels:
+            xlabel(self.xoutlabel)
+            ylabel(self.youtlabel)
+        return rv

+
+
+

+[docs]
+    def set_extrapolation_info(self, x_true, x_extrapolate):
+        """Set extrapolation information of the concerned morphing
+        process.
+
+        Parameters
+        ----------
+        x_true : array
+            original x values
+        x_extrapolate : array
+            x values after a morphing process
+        """
+
+        cutoff_low = min(x_true)
+        extrap_low_x = numpy.where(x_extrapolate < cutoff_low)[0]
+        is_extrap_low = False if len(extrap_low_x) == 0 else True
+        cutoff_high = max(x_true)
+        extrap_high_x = numpy.where(x_extrapolate > cutoff_high)[0]
+        is_extrap_high = False if len(extrap_high_x) == 0 else True
+        extrap_index_low = extrap_low_x[-1] if is_extrap_low else 0
+        extrap_index_high = extrap_high_x[0] if is_extrap_high else -1
+        extrapolation_info = {
+            "is_extrap_low": is_extrap_low,
+            "cutoff_low": cutoff_low,
+            "extrap_index_low": extrap_index_low,
+            "is_extrap_high": is_extrap_high,
+            "cutoff_high": cutoff_high,
+            "extrap_index_high": extrap_index_high,
+        }
+        self.extrapolation_info = extrapolation_info

+
+
+    def __getattr__(self, name):
+        """Obtain the value from self.config, when normal lookup fails.
+
+        Parameters
+        ----------
+        name
+            Name of the attribute to be recovered.
+
+        Returns
+        -------
+        self.config.get(name)
+
+        Raises
+        ------
+        AttributeError
+            Name is not available from self.config.
+        """
+        if name in self.config:
+            return self.config[name]
+        else:
+            emsg = "Object has no attribute %r" % name
+            raise AttributeError(emsg)
+
+    def __setattr__(self, name, val):
+        """Set configuration variables to config.
+
+        Parameters
+        ----------
+        name
+            Name of the attribute.
+        val
+            Value of the attribute.
+        """
+        if name in self.parnames:
+            self.config[name] = val
+        else:
+            object.__setattr__(self, name, val)
+        return

+
+
+
+# End class Morph
+
+ +
+
+
+ +
+ +
+

© Copyright 2026, The Trustees of Columbia University in the City of New York.

+
+ + Built with Sphinx using a + theme + provided by Read the Docs. + + +
+
+
+
+
+ + + + \ No newline at end of file diff --git a/_modules/diffpy/morph/morphs/morphchain.html b/_modules/diffpy/morph/morphs/morphchain.html new file mode 100644 index 00000000..e4792b90 --- /dev/null +++ b/_modules/diffpy/morph/morphs/morphchain.html @@ -0,0 +1,312 @@ + + + + + + + + diffpy.morph.morphs.morphchain — diffpy.morph 0.0.1 documentation + + + + + + + + + + + + + + + + + + +
+ + +
+ +
+
+
+
    +
    • +
  • Module code
    • +
  • diffpy.morph.morphs.morphchain
    • +
  • +
    • +
+
+
+
+
+ +

Source code for diffpy.morph.morphs.morphchain

+#!/usr/bin/env python
+##############################################################################
+#
+# diffpy.morph      by DANSE Diffraction group
+#                   Simon J. L. Billinge
+#                   (c) 2010 Trustees of the Columbia University
+#                   in the City of New York.  All rights reserved.
+#
+# File coded by:    Chris Farrow
+#
+# See AUTHORS.txt for a list of people who contributed.
+# See LICENSE.txt for license information.
+#
+##############################################################################
+"""MorphChain -- Chain of morphs executed in order.
+"""
+
+
+

+[docs]
+class MorphChain(list):
+    """Class for chaining morphs together.
+
+    This class is a queue of morphs that get executed in order via the 'morph'
+    method. This class derives from the built-in list, and list methods are
+    used to modify the queue.
+
+    This derives from list and relies on its methods where possible.
+
+    Instance Attributes
+    -------------------
+    config: dict
+        All configuration variables.
+
+    Properties
+    ----------
+    x_morph_in
+        Last morph input x data.
+    y_morph_in
+        Last morph input y data.
+    x_morph_out
+        Last morph result x data.
+    y_morph_out
+        Last morph result y data.
+    x_target_in
+        Last target input x data.
+    y_target_in
+        Last target input y data.
+    x_target_out
+        Last target result x data.
+    y_target_out
+        Last target result y data.
+    xy_morph_in
+        Tuple of (x_morph_in, y_morph_in) from first morph.
+    xy_morph_out
+        Tuple of (x_morph_out, y_morph_out) from last morph.
+    xy_target_in
+        Tuple of (x_target_in, y_target_in) from first morph.
+    xy_target_out
+        Tuple of (x_target_out, y_target_out) from last morph.
+    xyallout
+        Tuple of (x_morph_out, y_morph_out, x_target_out, y_target_out)
+        from last morph.
+    parnames
+        Names of parameters collected from morphs (Read only).
+
+    Notes
+    -----
+        The properties return tuples of None if there are no morphs.
+    """
+
+    x_morph_in = property(
+        lambda self: None if len(self) == 0 else self[0].x_morph_in
+    )
+    y_morph_in = property(
+        lambda self: None if len(self) == 0 else self[0].y_morph_in
+    )
+    x_target_in = property(
+        lambda self: None if len(self) == 0 else self[0].x_target_in
+    )
+    y_target_in = property(
+        lambda self: None if len(self) == 0 else self[0].y_target_in
+    )
+    x_morph_out = property(
+        lambda self: None if len(self) == 0 else self[-1].x_morph_out
+    )
+    y_morph_out = property(
+        lambda self: None if len(self) == 0 else self[-1].y_morph_out
+    )
+    x_target_out = property(
+        lambda self: None if len(self) == 0 else self[-1].x_target_out
+    )
+    y_target_out = property(
+        lambda self: None if len(self) == 0 else self[-1].y_target_out
+    )
+    xy_morph_in = property(
+        lambda self: (None, None) if len(self) == 0 else self[0].xy_morph_in
+    )
+    xy_morph_out = property(
+        lambda self: (None, None) if len(self) == 0 else self[-1].xy_morph_out
+    )
+    xy_target_in = property(
+        lambda self: (None, None) if len(self) == 0 else self[0].xy_target_in
+    )
+    xy_target_out = property(
+        lambda self: (None, None) if len(self) == 0 else self[-1].xy_target_out
+    )
+    xyallout = property(
+        lambda self: (
+            (None, None, None, None) if len(self) == 0 else self[-1].xyallout
+        )
+    )
+    parnames = property(lambda self: set(p for m in self for p in m.parnames))
+
+    def __init__(self, config, *args):
+        """Initialize the configuration.
+
+        config: dict
+            Configuration dictionary.
+
+        Notes
+        -----
+            Additional arguments are morphs that will extend the queue of
+            morphs.
+        """
+        self.config = config
+        self.extend(args)
+        return
+
+

+[docs]
+    def morph(self, x_morph, y_morph, x_target, y_target):
+        """Apply the chain of morphs to the input data.
+
+        Parameters
+        ----------
+        x_morph, y_morph
+            Morphed arrays.
+        x_target, y_target
+            Target arrays.
+
+        Returns
+        -------
+        tuple
+            A tuple of numpy arrays
+            (x_morph_out, y_morph_out, x_target_out, y_target_out).
+
+        Notes
+        -----
+            Config may be altered by the morphs.
+        """
+        xyall = (x_morph, y_morph, x_target, y_target)
+        for morph in self:
+            morph.applyConfig(self.config)
+            xyall = morph(*xyall)
+        return xyall

+
+
+    def __call__(self, x_morph, y_morph, x_target, y_target):
+        """Alias for morph."""
+        return self.morph(x_morph, y_morph, x_target, y_target)
+
+    def __getattr__(self, name):
+        """Obtain the value from self.config, when normal lookup fails.
+
+        Parameters
+        ----------
+        name
+            Name of the attribute to be recovered.
+
+        Returns
+        -------
+        self.config.get(name).
+
+        Raises
+        ------
+        AttributeError
+            Name is not available from self.config.
+        """
+        if name in self.config:
+            return self.config[name]
+        else:
+            emsg = "Object has no attribute %r" % name
+            raise AttributeError(emsg)
+
+    def __setattr__(self, name, val):
+        """Set configuration variables to config.
+
+        Parameters
+        ----------
+        name
+            Name of the attribute.
+        val
+            Value of the attribute.
+        """
+        if name in self.parnames:
+            self.config[name] = val
+        else:
+            object.__setattr__(self, name, val)
+        return

+
+
+
+# End class MorphChain
+
+ +
+
+
+ +
+ +
+

© Copyright 2026, The Trustees of Columbia University in the City of New York.

+
+ + Built with Sphinx using a + theme + provided by Read the Docs. + + +
+
+
+
+
+ + + + \ No newline at end of file diff --git a/_modules/diffpy/morph/morphs/morphfuncy.html b/_modules/diffpy/morph/morphs/morphfuncy.html new file mode 100644 index 00000000..b8ec9f69 --- /dev/null +++ b/_modules/diffpy/morph/morphs/morphfuncy.html @@ -0,0 +1,192 @@ + + + + + + + + diffpy.morph.morphs.morphfuncy — diffpy.morph 0.0.1 documentation + + + + + + + + + + + + + + + + + + +
+ + +
+ +
+
+
+
    +
    • +
  • Module code
    • +
  • diffpy.morph.morphs.morphfuncy
    • +
  • +
    • +
+
+
+
+
+ +

Source code for diffpy.morph.morphs.morphfuncy

+"""Class MorphFuncy -- apply a user-supplied python function to the
+y-axis."""
+
+from diffpy.morph.morphs.morph import LABEL_GR, LABEL_RA, Morph
+
+
+

+[docs]
+class MorphFuncy(Morph):
+    """Apply a custom function to the y-axis of the morph function.
+
+    General morph function that applies a user-supplied function to the
+    y-coordinates of morph data to make it align with a target.
+
+    Configuration Variables
+    -----------------------
+    function: callable
+        The user-supplied function that applies a transformation to the
+        y-coordinates of the data.
+
+    parameters: dict
+        A dictionary of parameters to pass to the function.
+
+    Returns
+    -------
+        A tuple (x_morph_out, y_morph_out, x_target_out, y_target_out)
+        where the target values remain the same and the morph data is
+        transformed according to the user-specified function and parameters
+        The morphed data is returned on the same grid as the unmorphed data
+
+    Example
+    -------
+    Import the funcy morph function:
+
+        >>> from diffpy.morph.morphs.morphfuncy import MorphFuncy
+
+    Define or import the user-supplied transformation function:
+
+        >>> import numpy as np
+        >>> def sine_function(x, y, amplitude, frequency):
+        >>>     return amplitude * np.sin(frequency * x) * y
+
+    Provide initial guess for parameters:
+
+        >>> parameters = {'amplitude': 2, 'frequency': 2}
+
+    Run the funcy morph given input morph array (x_morph, y_morph)and target
+    array (x_target, y_target):
+
+        >>> morph = MorphFuncy()
+        >>> morph.funcy_function = sine_function
+        >>> morph.funcy = parameters
+        >>> x_morph_out, y_morph_out, x_target_out, y_target_out =
+        ... morph.morph(x_morph, y_morph, x_target, y_target)
+
+    To access parameters from the morph instance:
+
+        >>> x_morph_in = morph.x_morph_in
+        >>> y_morph_in = morph.y_morph_in
+        >>> x_target_in = morph.x_target_in
+        >>> y_target_in = morph.y_target_in
+        >>> parameters_out = morph.funcy
+    """
+
+    # Define input output types
+    summary = "Apply a Python function to the y-axis data"
+    xinlabel = LABEL_RA
+    yinlabel = LABEL_GR
+    xoutlabel = LABEL_RA
+    youtlabel = LABEL_GR
+    parnames = ["funcy_function", "funcy"]
+
+

+[docs]
+    def morph(self, x_morph, y_morph, x_target, y_target):
+        """Apply the user-supplied Python function to the y-coordinates
+        of the morph data."""
+        Morph.morph(self, x_morph, y_morph, x_target, y_target)
+        self.y_morph_out = self.funcy_function(
+            self.x_morph_in, self.y_morph_in, **self.funcy
+        )
+        return self.xyallout

+

+
+
+ +
+
+
+ +
+ +
+

© Copyright 2026, The Trustees of Columbia University in the City of New York.

+
+ + Built with Sphinx using a + theme + provided by Read the Docs. + + +
+
+
+
+
+ + + + \ No newline at end of file diff --git a/_modules/diffpy/morph/morphs/morphishape.html b/_modules/diffpy/morph/morphs/morphishape.html new file mode 100644 index 00000000..0fa47d51 --- /dev/null +++ b/_modules/diffpy/morph/morphs/morphishape.html @@ -0,0 +1,204 @@ + + + + + + + + diffpy.morph.morphs.morphishape — diffpy.morph 0.0.1 documentation + + + + + + + + + + + + + + + + + + +
+ + +
+ +
+
+
+
    +
    • +
  • Module code
    • +
  • diffpy.morph.morphs.morphishape
    • +
  • +
    • +
+
+
+
+
+ +

Source code for diffpy.morph.morphs.morphishape

+#!/usr/bin/env python
+##############################################################################
+#
+# diffpy.morph      by DANSE Diffraction group
+#                   Simon J. L. Billinge
+#                   (c) 2010 Trustees of the Columbia University
+#                   in the City of New York.  All rights reserved.
+#
+# File coded by:    Chris Farrow
+#
+# See AUTHORS.txt for a list of people who contributed.
+# See LICENSE.txt for license information.
+#
+##############################################################################
+"""Class MorphISphere -- apply inverse spherical shape function class
+MorphISpheroid -- apply inverse spheroidal shape function."""
+
+
+import numpy
+
+from diffpy.morph.morphs.morph import LABEL_GR, LABEL_RA, Morph
+from diffpy.morph.morphs.morphshape import _sphericalCF, _spheroidalCF
+
+
+

+[docs]
+class MorphISphere(Morph):
+    """Apply inverse spherical characteristic function to the morph.
+
+    Configuration Variables
+    -----------------------
+    iradius
+        The radius of the sphere.
+    """
+
+    # Define input output types
+    summary = "Apply inverse spherical characteristic function to morph"
+    xinlabel = LABEL_RA
+    yinlabel = LABEL_GR
+    xoutlabel = LABEL_RA
+    youtlabel = LABEL_GR
+    parnames = ["iradius"]
+
+

+[docs]
+    def morph(self, x_morph, y_morph, x_target, y_target):
+        """Apply a scale factor."""
+        Morph.morph(self, x_morph, y_morph, x_target, y_target)
+        f = _sphericalCF(x_morph, 2 * self.iradius)
+        with numpy.errstate(divide="ignore", invalid="ignore"):
+            self.y_morph_out /= f
+        self.y_morph_out[f == 0] = 0
+        return self.xyallout

+

+
+
+
+# End of class MorphISphere
+
+
+

+[docs]
+class MorphISpheroid(Morph):
+    """Apply inverse spherical characteristic function to the morph.
+
+    Configuration Variables
+    -----------------------
+    iradius
+        The equatorial radius of the spheroid.
+    ipradius
+        The polar radius of the spheroid.
+    """
+
+    # Define input output types
+    summary = "Apply inverse spheroidal characteristic function to morph"
+    xinlabel = LABEL_RA
+    yinlabel = LABEL_GR
+    xoutlabel = LABEL_RA
+    youtlabel = LABEL_GR
+    parnames = ["iradius", "ipradius"]
+
+

+[docs]
+    def morph(self, x_morph, y_morph, x_target, y_target):
+        """Apply a scale factor."""
+        Morph.morph(self, x_morph, y_morph, x_target, y_target)
+        f = _spheroidalCF(x_morph, self.iradius, self.ipradius)
+        with numpy.errstate(divide="ignore", invalid="ignore"):
+            self.y_morph_out /= f
+        self.y_morph_out[f == 0] = 0
+        return self.xyallout

+

+
+
+
+# End of class MorphSpheroid
+
+ +
+
+
+ +
+ +
+

© Copyright 2026, The Trustees of Columbia University in the City of New York.

+
+ + Built with Sphinx using a + theme + provided by Read the Docs. + + +
+
+
+
+
+ + + + \ No newline at end of file diff --git a/_modules/diffpy/morph/morphs/morphresolution.html b/_modules/diffpy/morph/morphs/morphresolution.html new file mode 100644 index 00000000..b988217f --- /dev/null +++ b/_modules/diffpy/morph/morphs/morphresolution.html @@ -0,0 +1,167 @@ + + + + + + + + diffpy.morph.morphs.morphresolution — diffpy.morph 0.0.1 documentation + + + + + + + + + + + + + + + + + + +
+ + +
+ +
+
+
+
    +
    • +
  • Module code
    • +
  • diffpy.morph.morphs.morphresolution
    • +
  • +
    • +
+
+
+
+
+ +

Source code for diffpy.morph.morphs.morphresolution

+#!/usr/bin/env python
+##############################################################################
+#
+# diffpy.morph      by DANSE Diffraction group
+#                   Simon J. L. Billinge
+#                   (c) 2010 Trustees of the Columbia University
+#                   in the City of New York.  All rights reserved.
+#
+# File coded by:    Chris Farrow
+#
+# See AUTHORS.txt for a list of people who contributed.
+# See LICENSE.txt for license information.
+#
+##############################################################################
+"""Class MorphResolutionDamping -- apply resolution broadening to the
+morph."""
+
+
+import numpy
+
+from diffpy.morph.morphs.morph import LABEL_RA, LABEL_RR, Morph
+
+
+

+[docs]
+class MorphResolutionDamping(Morph):
+    """Apply resolution damping and broadening to the morph.
+
+    Configuration Variables
+    -----------------------
+    qdamp
+        Peak dampening term.
+
+    Notes
+    -----
+    See the PDFgui manual for how this is used.
+    """
+
+    # Define input output types
+    summary = "Apply resolution damping to the morph"
+    xinlabel = LABEL_RA
+    yinlabel = LABEL_RR
+    xoutlabel = LABEL_RA
+    youtlabel = LABEL_RR
+    parnames = ["qdamp"]
+
+

+[docs]
+    def morph(self, x_morph, y_morph, x_target, y_target):
+        """Apply a resolution damping."""
+        Morph.morph(self, x_morph, y_morph, x_target, y_target)
+        b = numpy.exp(-0.5 * (self.x_morph_in * self.qdamp) ** 2)
+        self.y_morph_out *= b
+        return self.xyallout

+

+
+
+
+# End of class MorphResolutionDamping
+
+ +
+
+
+ +
+ +
+

© Copyright 2026, The Trustees of Columbia University in the City of New York.

+
+ + Built with Sphinx using a + theme + provided by Read the Docs. + + +
+
+
+
+
+ + + + \ No newline at end of file diff --git a/_modules/diffpy/morph/morphs/morphrgrid.html b/_modules/diffpy/morph/morphs/morphrgrid.html new file mode 100644 index 00000000..27e136f8 --- /dev/null +++ b/_modules/diffpy/morph/morphs/morphrgrid.html @@ -0,0 +1,218 @@ + + + + + + + + diffpy.morph.morphs.morphrgrid — diffpy.morph 0.0.1 documentation + + + + + + + + + + + + + + + + + + +
+ + +
+ +
+
+
+
    +
    • +
  • Module code
    • +
  • diffpy.morph.morphs.morphrgrid
    • +
  • +
    • +
+
+
+
+
+ +

Source code for diffpy.morph.morphs.morphrgrid

+#!/usr/bin/env python
+##############################################################################
+#
+# diffpy.morph      by DANSE Diffraction group
+#                   Simon J. L. Billinge
+#                   (c) 2010 Trustees of the Columbia University
+#                   in the City of New York.  All rights reserved.
+#
+# File coded by:    Chris Farrow
+#
+# See AUTHORS.txt for a list of people who contributed.
+# See LICENSE.txt for license information.
+#
+##############################################################################
+"""Class MorphRGrid -- put morph and target on desired grid."""
+
+
+import numpy
+
+from diffpy.morph.morphs.morph import LABEL_GR, LABEL_RA, Morph
+
+
+

+[docs]
+class MorphRGrid(Morph):
+    """Resample to specified r-grid.
+
+    This resamples both the morph and target arrays to be on the
+    specified grid.
+
+    Configuration Variables
+    -----------------------
+    xmin
+        The lower-bound on the x-range.
+    xmax
+        The upper-bound on the x-range (exclusive within tolerance of 1e-8).
+    xstep
+        The x-spacing.
+
+    Notes
+    -----
+        If any of these is not defined or outside the bounds of the input
+        arrays, then it will be taken to be the most inclusive value from the
+        input arrays. These modified values will be stored as the above
+        attributes.
+    """
+
+    # Define input output types
+    summary = "Interplolate data onto specified grid"
+    xinlabel = LABEL_RA
+    yinlabel = LABEL_GR
+    xoutlabel = LABEL_RA
+    youtlabel = LABEL_GR
+    parnames = ["xmin", "xmax", "xstep"]
+
+    # Define xmin xmax holders for adaptive x-grid refinement
+    # Without these, the program r-grid can only decrease in interval size
+    xmin_origin = None
+    xmax_origin = None
+    xstep_origin = None
+
+

+[docs]
+    def morph(self, x_morph, y_morph, x_target, y_target):
+        """Resample arrays onto specified grid."""
+        if self.xmin is not None:
+            self.xmin_origin = self.xmin
+        if self.xmax is not None:
+            self.xmax_origin = self.xmax
+        if self.xstep is not None:
+            self.xstep_origin = self.xstep
+
+        Morph.morph(self, x_morph, y_morph, x_target, y_target)
+        xmininc = max(min(self.x_target_in), min(self.x_morph_in))
+        x_step_target = (max(self.x_target_in) - min(self.x_target_in)) / (
+            len(self.x_target_in) - 1
+        )
+        x_step_morph = (max(self.x_morph_in) - min(self.x_morph_in)) / (
+            len(self.x_morph_in) - 1
+        )
+        xstepinc = max(x_step_target, x_step_morph)
+        xmaxinc = min(
+            max(self.x_target_in) + x_step_target,
+            max(self.x_morph_in) + x_step_morph,
+        )
+        if self.xmin_origin is None or self.xmin_origin < xmininc:
+            self.xmin = xmininc
+        if self.xmax_origin is None or self.xmax_origin > xmaxinc:
+            self.xmax = xmaxinc
+        if self.xstep_origin is None or self.xstep_origin < xstepinc:
+            self.xstep = xstepinc
+        # roundoff tolerance for selecting bounds on arrays.
+        epsilon = self.xstep / 2
+        # Make sure that xmax is exclusive
+        self.x_morph_out = numpy.arange(
+            self.xmin, self.xmax - epsilon, self.xstep
+        )
+        self.y_morph_out = numpy.interp(
+            self.x_morph_out, self.x_morph_in, self.y_morph_in
+        )
+        self.x_target_out = self.x_morph_out.copy()
+        self.y_target_out = numpy.interp(
+            self.x_target_out, self.x_target_in, self.y_target_in
+        )
+        return self.xyallout

+

+
+
+
+# End of class MorphRGrid
+
+ +
+
+
+ +
+ +
+

© Copyright 2026, The Trustees of Columbia University in the City of New York.

+
+ + Built with Sphinx using a + theme + provided by Read the Docs. + + +
+
+
+
+
+ + + + \ No newline at end of file diff --git a/_modules/diffpy/morph/morphs/morphscale.html b/_modules/diffpy/morph/morphs/morphscale.html new file mode 100644 index 00000000..324e483d --- /dev/null +++ b/_modules/diffpy/morph/morphs/morphscale.html @@ -0,0 +1,165 @@ + + + + + + + + diffpy.morph.morphs.morphscale — diffpy.morph 0.0.1 documentation + + + + + + + + + + + + + + + + + + +
+ + +
+ +
+
+
+
    +
    • +
  • Module code
    • +
  • diffpy.morph.morphs.morphscale
    • +
  • +
    • +
+
+
+
+
+ +

Source code for diffpy.morph.morphs.morphscale

+#!/usr/bin/env python
+##############################################################################
+#
+# diffpy.morph      by DANSE Diffraction group
+#                   Simon J. L. Billinge
+#                   (c) 2010 Trustees of the Columbia University
+#                   in the City of New York.  All rights reserved.
+#
+# File coded by:    Chris Farrow
+#
+# See AUTHORS.txt for a list of people who contributed.
+# See LICENSE.txt for license information.
+#
+##############################################################################
+"""Class MorphScale -- scale the morph data."""
+
+
+from diffpy.morph.morphs.morph import LABEL_GR, LABEL_RA, Morph
+
+
+

+[docs]
+class MorphScale(Morph):
+    """Scale the morph.
+
+    This scales the morph.
+
+    Configuration Variables
+    -----------------------
+    scale
+        The scale to apply to y_target_in.
+
+    Returns
+    -------
+    No return.
+    """
+
+    # Define input output types
+    summary = "Scale morph by specified amount"
+    xinlabel = LABEL_RA
+    yinlabel = LABEL_GR
+    xoutlabel = LABEL_RA
+    youtlabel = LABEL_GR
+    parnames = ["scale"]
+
+

+[docs]
+    def morph(self, x_morph, y_morph, x_target, y_target):
+        """Apply a scale factor."""
+        Morph.morph(self, x_morph, y_morph, x_target, y_target)
+        self.y_morph_out *= self.scale
+        return self.xyallout

+

+
+
+
+# End of class MorphScale
+
+ +
+
+
+ +
+ +
+

© Copyright 2026, The Trustees of Columbia University in the City of New York.

+
+ + Built with Sphinx using a + theme + provided by Read the Docs. + + +
+
+
+
+
+ + + + \ No newline at end of file diff --git a/_modules/diffpy/morph/morphs/morphshape.html b/_modules/diffpy/morph/morphs/morphshape.html new file mode 100644 index 00000000..5496eb9f --- /dev/null +++ b/_modules/diffpy/morph/morphs/morphshape.html @@ -0,0 +1,320 @@ + + + + + + + + diffpy.morph.morphs.morphshape — diffpy.morph 0.0.1 documentation + + + + + + + + + + + + + + + + + + +
+ + +
+ +
+
+
+
    +
    • +
  • Module code
    • +
  • diffpy.morph.morphs.morphshape
    • +
  • +
    • +
+
+
+
+
+ +

Source code for diffpy.morph.morphs.morphshape

+#!/usr/bin/env python
+##############################################################################
+#
+# diffpy.morph      by DANSE Diffraction group
+#                   Simon J. L. Billinge
+#                   (c) 2010 Trustees of the Columbia University
+#                   in the City of New York.  All rights reserved.
+#
+# File coded by:    Chris Farrow
+#
+# See AUTHORS.txt for a list of people who contributed.
+# See LICENSE.txt for license information.
+#
+##############################################################################
+"""Class MorphSphere -- apply a spherical shape function to the morph class
+MorphSpheroid -- apply a spheroidal shape function to the morph."""
+
+
+import numpy
+from numpy import arctan as atan
+from numpy import arctanh as atanh
+from numpy import sqrt
+
+from diffpy.morph.morphs.morph import LABEL_GR, LABEL_RA, Morph
+
+
+

+[docs]
+class MorphSphere(Morph):
+    """Apply a spherical characteristic function to the morph.
+
+    Configuration Variables
+    -----------------------
+    radius
+        The radius of the sphere.
+    """
+
+    # Define input output types
+    summary = "Apply spherical characteristic function to morph"
+    xinlabel = LABEL_RA
+    yinlabel = LABEL_GR
+    xoutlabel = LABEL_RA
+    youtlabel = LABEL_GR
+    parnames = ["radius"]
+
+

+[docs]
+    def morph(self, x_morph, y_morph, x_target, y_target):
+        """Apply a scale factor."""
+        Morph.morph(self, x_morph, y_morph, x_target, y_target)
+        f = _sphericalCF(x_morph, 2 * self.radius)
+        self.y_morph_out *= f
+        return self.xyallout

+

+
+
+
+# End of class MorphSphere
+
+
+

+[docs]
+class MorphSpheroid(Morph):
+    """Apply a spherical characteristic function to the morph.
+
+    Configuration Variables
+    -----------------------
+
+    radius
+        The equatorial radius of the spheroid.
+    pradius
+        The polar radius of the spheroid.
+    """
+
+    # Define input output types
+    summary = "Apply spheroidal characteristic function to morph"
+    xinlabel = LABEL_RA
+    yinlabel = LABEL_GR
+    xoutlabel = LABEL_RA
+    youtlabel = LABEL_GR
+    parnames = ["radius", "pradius"]
+
+

+[docs]
+    def morph(self, x_morph, y_morph, x_target, y_target):
+        """Apply a scale factor."""
+        Morph.morph(self, x_morph, y_morph, x_target, y_target)
+        f = _spheroidalCF(x_morph, self.radius, self.pradius)
+        self.y_morph_out *= f
+        return self.xyallout

+

+
+
+
+# End of class MorphSpheroid
+
+
+def _sphericalCF(r, psize):
+    """Spherical nanoparticle characteristic function.
+
+    From Kodama et al., Acta Cryst. A, 62, 444-453
+    (converted from radius to diameter).
+
+    Parameters
+    ----------
+    r
+        Distance of interaction.
+    psize
+        The particle diameter.
+    """
+    f = numpy.zeros_like(r)
+    if psize > 0:
+        x = r / psize
+        g = 1.0 - 1.5 * x + 0.5 * x * x * x
+        g[x > 1] = 0  # Assume zero atomic density outside particle
+        f += g
+    return f
+
+
+def _spheroidalCF(r, erad, prad):
+    """Spheroidal characteristic function specified using radii.
+
+    Spheroid with radii (erad, erad, prad).
+
+    Parameters
+    ----------
+    prad
+        Polar radius.
+    erad
+        Equatorial radius.
+
+    Notes
+    -----
+        erad < prad equates to a prolate spheroid
+
+        erad > prad equates to a oblate spheroid
+
+        erad == prad is a sphere
+    """
+    psize = 2 * erad
+    pelpt = prad / erad
+    return _spheroidalCF2(r, psize, pelpt)
+
+
+def _spheroidalCF2(r, psize, axrat):
+    """Spheroidal nanoparticle characteristic function.
+
+    Form factor for ellipsoid with radii (psize/2, psize/2, axrat*psize/2)
+
+    r      --  distance of interaction
+    psize  --  The equatorial diameter
+    axrat  --  The ratio of axis lengths
+
+    From Lei et al., Phys. Rev. B, 80, 024118 (2009)
+    """
+    pelpt = axrat
+
+    if psize <= 0 or pelpt <= 0:
+        return numpy.zeros_like(r)
+
+    # to simplify the equations
+    v = pelpt
+    d = psize
+    d2 = d * d
+    v2 = v * v
+
+    if v == 1:  # Sphere
+        return _sphericalCF(r, psize)
+
+    rx = r
+    if v < 1:  # Prolate spheroid
+        r = rx[rx <= v * psize]
+        r2 = r * r
+        f1 = (
+            1 - 3*r/(4*d*v)*(1-r2/(4*d2)*(1+2.0/(3*v2))) - 3*r/(4*d)*(1-r2/(4*d2))*v/sqrt(1-v2)*atanh(sqrt(1-v2))  # fmt: skip # noqa: E501
+        )
+
+        r = rx[numpy.logical_and(rx > v * psize, rx <= psize)]
+        r2 = r * r
+        # fmt: off
+        f2 = (
+            (
+                3*d/(8*r)*(1+r2/(2*d2))*sqrt(1-r2/d2) - 3*r/(4*d)*(1-r2/(4*d2))*atanh(sqrt(1-r2/d2))  # noqa: E501
+            )
+            * v / sqrt(1-v2)
+        )
+        # fmt: on
+
+        r = rx[rx > psize]
+        f3 = numpy.zeros_like(r)
+
+        f = numpy.concatenate((f1, f2, f3))
+
+    elif v > 1:  # Oblate spheroid
+        r = rx[rx <= psize]
+        r2 = r * r
+        f1 = (
+            1 - 3*r/(4*d*v)*(1-r2/(4*d2)*(1+2.0/(3*v2))) - 3*r/(4*d)*(1-r2/(4*d2))*v/sqrt(v2-1)*atan(sqrt(v2-1))  # fmt: skip # noqa: E501
+        )
+
+        r = rx[numpy.logical_and(rx > psize, rx <= v * psize)]
+        r2 = r * r
+        f2 = (
+            1 - 3*r/(4*d*v)*(1-r2/(4*d2)*(1+2.0/(3*v2))) - 3.0/8*(1+r2/(2*d2))*sqrt(1-d2/r2)*v/sqrt(v2-1) - 3*r/(4*d)*(1-r2/(4*d2))*v/sqrt(v2-1)*(atan(sqrt(v2-1))-atan(sqrt(r2/d2-1)))  # fmt: skip # noqa:E501
+        )
+
+        r = rx[rx > v * psize]
+        f3 = numpy.zeros_like(r)
+
+        f = numpy.concatenate((f1, f2, f3))
+
+    return f
+
+ +
+
+
+ +
+ +
+

© Copyright 2026, The Trustees of Columbia University in the City of New York.

+
+ + Built with Sphinx using a + theme + provided by Read the Docs. + + +
+
+
+
+
+ + + + \ No newline at end of file diff --git a/_modules/diffpy/morph/morphs/morphshift.html b/_modules/diffpy/morph/morphs/morphshift.html new file mode 100644 index 00000000..0f62c997 --- /dev/null +++ b/_modules/diffpy/morph/morphs/morphshift.html @@ -0,0 +1,178 @@ + + + + + + + + diffpy.morph.morphs.morphshift — diffpy.morph 0.0.1 documentation + + + + + + + + + + + + + + + + + + +
+ + +
+ +
+
+
+
    +
    • +
  • Module code
    • +
  • diffpy.morph.morphs.morphshift
    • +
  • +
    • +
+
+
+
+
+ +

Source code for diffpy.morph.morphs.morphshift

+#!/usr/bin/env python
+##############################################################################
+#
+# diffpy.morph      by DANSE Diffraction group
+#                   Simon J. L. Billinge
+#                   (c) 2010 Trustees of the Columbia University
+#                   in the City of New York.  All rights reserved.
+#
+# File coded by:    Chris Farrow
+#
+# See AUTHORS.txt for a list of people who contributed.
+# See LICENSE.txt for license information.
+#
+##############################################################################
+"""Class MorphShift -- shift the morph."""
+
+
+import numpy
+
+from diffpy.morph.morphs.morph import LABEL_GR, LABEL_RA, Morph
+
+
+

+[docs]
+class MorphShift(Morph):
+    """Shift the morph.
+
+    Configuration Variables
+    -----------------------
+    vshift
+        The vertical shift to apply to the morph.
+    hshift
+        The horizontal shift to apply to the morph.
+
+    Note that a horizontal shift may cause edge effects, since the morph does
+    not know what lies beyond the edge of the signals.
+    """
+
+    # Define input output types
+    summary = "Shift morph by specified amount"
+    xinlabel = LABEL_RA
+    yinlabel = LABEL_GR
+    xoutlabel = LABEL_RA
+    youtlabel = LABEL_GR
+    parnames = ["hshift", "vshift"]
+
+

+[docs]
+    def morph(self, x_morph, y_morph, x_target, y_target):
+        """Apply the shifts."""
+        try:
+            hshift = self.hshift
+        except AttributeError:
+            hshift = 0
+        try:
+            vshift = self.vshift
+        except AttributeError:
+            vshift = 0
+
+        Morph.morph(self, x_morph, y_morph, x_target, y_target)
+        r = self.x_morph_in - hshift
+        self.y_morph_out = numpy.interp(r, self.x_morph_in, self.y_morph_in)
+        self.y_morph_out += vshift
+        self.set_extrapolation_info(self.x_morph_in, r)
+        return self.xyallout

+

+
+
+
+# End of class MorphShift
+
+ +
+
+
+ +
+ +
+

© Copyright 2026, The Trustees of Columbia University in the City of New York.

+
+ + Built with Sphinx using a + theme + provided by Read the Docs. + + +
+
+
+
+
+ + + + \ No newline at end of file diff --git a/_modules/diffpy/morph/morphs/morphsmear.html b/_modules/diffpy/morph/morphs/morphsmear.html new file mode 100644 index 00000000..daf8b7a5 --- /dev/null +++ b/_modules/diffpy/morph/morphs/morphsmear.html @@ -0,0 +1,194 @@ + + + + + + + + diffpy.morph.morphs.morphsmear — diffpy.morph 0.0.1 documentation + + + + + + + + + + + + + + + + + + +
+ + +
+ +
+
+
+
    +
    • +
  • Module code
    • +
  • diffpy.morph.morphs.morphsmear
    • +
  • +
    • +
+
+
+
+
+ +

Source code for diffpy.morph.morphs.morphsmear

+#!/usr/bin/env python
+##############################################################################
+#
+# diffpy.morph      by DANSE Diffraction group
+#                   Simon J. L. Billinge
+#                   (c) 2010 Trustees of the Columbia University
+#                   in the City of New York.  All rights reserved.
+#
+# File coded by:    Chris Farrow
+#
+# See AUTHORS.txt for a list of people who contributed.
+# See LICENSE.txt for license information.
+#
+##############################################################################
+"""Class MorphSmear -- smear the morph."""
+
+
+import numpy
+
+from diffpy.morph.morphs.morph import LABEL_RA, LABEL_RR, Morph
+
+
+

+[docs]
+class MorphSmear(Morph):
+    """Smear the morph function.
+
+    This smears (broadens) the peaks of the morph.  Note that this operates
+    on the RDF. Inputs are not automatically converted to the RDF.
+
+    Configuration Variables
+    -----------------------
+    smear
+        The smear factor to apply to y_morph_in.
+    """
+
+    # Define input output types
+    summary = "Smear morph by desired amount"
+    xinlabel = LABEL_RA
+    yinlabel = LABEL_RR
+    xoutlabel = LABEL_RA
+    youtlabel = LABEL_RR
+    parnames = ["smear"]
+
+

+[docs]
+    def morph(self, x_morph, y_morph, x_target, y_target):
+        """Resample arrays onto specified grid."""
+        Morph.morph(self, x_morph, y_morph, x_target, y_target)
+
+        if self.smear == 0:
+            return self.xyallout
+
+        # The Gaussian to convolute with. No need to normalize, we'll do that
+        # later.
+        r = self.x_morph_in
+        rr = self.y_morph_in
+        r0 = r[len(r) // 2]
+        gaussian = numpy.exp(-0.5 * ((r - r0) / self.smear) ** 2)
+
+        # Get the full convolution
+        c = numpy.convolve(rr, gaussian, mode="full")
+        # Find the centroid of the RDF, we don't want this to change from the
+        # convolution.
+        x1 = numpy.arange(len(rr), dtype=float)
+        c1idx = numpy.sum(rr * x1) / sum(rr)
+        # Find the centroid of the convolution
+        xc = numpy.arange(len(c), dtype=float)
+        ccidx = numpy.sum(c * xc) / sum(c)
+        # Interpolate the convolution such that the centroids line up. This
+        # uses linear interpolation.
+        shift = ccidx - c1idx
+        x1 += shift
+        rrbroad = numpy.interp(x1, xc, c)
+
+        # Normalize so that the integrated magnitude of the RDF doesn't change.
+        rrbroad /= sum(gaussian)
+
+        self.y_morph_out = rrbroad
+
+        return self.xyallout

+

+
+
+
+# End of class MorphSmear
+
+ +
+
+
+ +
+ +
+

© Copyright 2026, The Trustees of Columbia University in the City of New York.

+
+ + Built with Sphinx using a + theme + provided by Read the Docs. + + +
+
+
+
+
+ + + + \ No newline at end of file diff --git a/_modules/diffpy/morph/morphs/morphsqueeze.html b/_modules/diffpy/morph/morphs/morphsqueeze.html new file mode 100644 index 00000000..79de853a --- /dev/null +++ b/_modules/diffpy/morph/morphs/morphsqueeze.html @@ -0,0 +1,238 @@ + + + + + + + + diffpy.morph.morphs.morphsqueeze — diffpy.morph 0.0.1 documentation + + + + + + + + + + + + + + + + + + +
+ + +
+ +
+
+
+
    +
    • +
  • Module code
    • +
  • diffpy.morph.morphs.morphsqueeze
    • +
  • +
    • +
+
+
+
+
+ +

Source code for diffpy.morph.morphs.morphsqueeze

+"""Class MorphSqueeze -- Apply a polynomial to squeeze the morph
+function."""
+
+import numpy
+from numpy.polynomial import Polynomial
+from scipy.interpolate import CubicSpline
+
+from diffpy.morph.morphs.morph import LABEL_GR, LABEL_RA, Morph
+
+
+

+[docs]
+class MorphSqueeze(Morph):
+    """Squeeze the morph function.
+
+    This applies a polynomial to squeeze the morph non-linearly.
+
+    Configuration Variables
+    -----------------------
+    squeeze : Dictionary
+        The polynomial coefficients {a0, a1, ..., an} for the squeeze
+        function where the polynomial would be of the form
+        a0 + a1*x + a2*x^2 and so on.  The order of the polynomial is
+        determined by the length of the dictionary.
+
+    Returns
+    -------
+        A tuple (x_morph_out, y_morph_out, x_target_out, y_target_out)
+        where the target values remain the same and the morph data is
+        shifted according to the squeeze. The morphed data is returned on
+        the same grid as the unmorphed data.
+
+    Example
+    -------
+    Import the squeeze morph function:
+
+        >>> from diffpy.morph.morphs.morphsqueeze import MorphSqueeze
+
+    Provide initial guess for squeezing coefficients:
+
+        >>> squeeze_coeff = {"a0":0.1, "a1":-0.01, "a2":0.005}
+
+    Run the squeeze morph given input morph array (x_morph, y_morph) and target
+    array (x_target, y_target):
+
+        >>> morph = MorphSqueeze()
+        >>> morph.squeeze = squeeze_coeff
+        >>> x_morph_out, y_morph_out, x_target_out, y_target_out =
+        ... morph(x_morph, y_morph, x_target, y_target)
+
+    To access parameters from the morph instance:
+
+        >>> x_morph_in = morph.x_morph_in
+        >>> y_morph_in = morph.y_morph_in
+        >>> x_target_in = morph.x_target_in
+        >>> y_target_in = morph.y_target_in
+        >>> squeeze_coeff_out = morph.squeeze
+    """
+
+    # Define input output types
+    summary = "Squeeze morph by polynomial shift"
+    xinlabel = LABEL_RA
+    yinlabel = LABEL_GR
+    xoutlabel = LABEL_RA
+    youtlabel = LABEL_GR
+    parnames = ["squeeze"]
+    # extrap_index_low: last index before interpolation region
+    # extrap_index_high: first index after interpolation region
+    extrap_index_low = None
+    extrap_index_high = None
+    squeeze_cutoff_low = None
+    squeeze_cutoff_high = None
+    strictly_increasing = None
+
+    def __init__(self, config=None):
+        super().__init__(config)
+
+    def _check_strictly_increasing(self, x, x_sorted):
+        if list(x) != list(x_sorted):
+            self.strictly_increasing = False
+        else:
+            self.strictly_increasing = True
+
+    def _sort_squeeze(self, x, y):
+        """Sort x,y according to the value of x."""
+        xy = list(zip(x, y))
+        xy_sorted = sorted(xy, key=lambda pair: pair[0])
+        x_sorted, y_sorted = numpy.array(list(zip(*xy_sorted)))
+        return x_sorted, y_sorted
+
+    def _handle_duplicates(self, x, y):
+        """Remove duplicated x and use the mean value of y corresponded
+        to the duplicated x."""
+        x_unique, inv = numpy.unique(x, return_inverse=True)
+        if len(x_unique) == len(x):
+            return x, y
+        else:
+            y_avg = numpy.zeros_like(x_unique, dtype=float)
+            for idx, _ in enumerate(x_unique):
+                y_avg[idx] = y[inv == idx].mean()
+            return x_unique, y_avg
+
+

+[docs]
+    def morph(self, x_morph, y_morph, x_target, y_target):
+        """Apply a polynomial to squeeze the morph function.
+
+        The morphed data is returned on the same grid as the unmorphed
+        data.
+        """
+        Morph.morph(self, x_morph, y_morph, x_target, y_target)
+
+        coeffs = [self.squeeze[f"a{i}"] for i in range(len(self.squeeze))]
+        squeeze_polynomial = Polynomial(coeffs)
+        x_squeezed = self.x_morph_in + squeeze_polynomial(self.x_morph_in)
+        x_squeezed_sorted, y_morph_sorted = self._sort_squeeze(
+            x_squeezed, self.y_morph_in
+        )
+        self._check_strictly_increasing(x_squeezed, x_squeezed_sorted)
+        x_squeezed_sorted, y_morph_sorted = self._handle_duplicates(
+            x_squeezed_sorted, y_morph_sorted
+        )
+        self.y_morph_out = CubicSpline(x_squeezed_sorted, y_morph_sorted)(
+            self.x_morph_in
+        )
+        self.set_extrapolation_info(x_squeezed_sorted, self.x_morph_in)
+
+        return self.xyallout

+

+
+
+ +
+
+
+ +
+ +
+

© Copyright 2026, The Trustees of Columbia University in the City of New York.

+
+ + Built with Sphinx using a + theme + provided by Read the Docs. + + +
+
+
+
+
+ + + + \ No newline at end of file diff --git a/_modules/diffpy/morph/morphs/morphstretch.html b/_modules/diffpy/morph/morphs/morphstretch.html new file mode 100644 index 00000000..4a5874da --- /dev/null +++ b/_modules/diffpy/morph/morphs/morphstretch.html @@ -0,0 +1,169 @@ + + + + + + + + diffpy.morph.morphs.morphstretch — diffpy.morph 0.0.1 documentation + + + + + + + + + + + + + + + + + + +
+ + +
+ +
+
+
+
    +
    • +
  • Module code
    • +
  • diffpy.morph.morphs.morphstretch
    • +
  • +
    • +
+
+
+
+
+ +

Source code for diffpy.morph.morphs.morphstretch

+#!/usr/bin/env python
+##############################################################################
+#
+# diffpy.morph      by DANSE Diffraction group
+#                   Simon J. L. Billinge
+#                   (c) 2010 Trustees of the Columbia University
+#                   in the City of New York.  All rights reserved.
+#
+# File coded by:    Chris Farrow
+#
+# See AUTHORS.txt for a list of people who contributed.
+# See LICENSE.txt for license information.
+#
+##############################################################################
+"""Class MorphStretch -- stretch the morph."""
+
+
+import numpy
+
+from diffpy.morph.morphs.morph import LABEL_GR, LABEL_RA, Morph
+
+
+

+[docs]
+class MorphStretch(Morph):
+    """Smear the morph function.
+
+    This stretches (broadens) the morph.
+
+    Configuration Variables
+    -----------------------
+    stretch
+        The stretch factor to apply to y_morph_in.
+        This is applied such that a feature at r is moved to r * (1 + stretch).
+    """
+
+    # Define input output types
+    summary = "Stretch morph by desired amount"
+    xinlabel = LABEL_RA
+    yinlabel = LABEL_GR
+    xoutlabel = LABEL_RA
+    youtlabel = LABEL_GR
+    parnames = ["stretch"]
+
+

+[docs]
+    def morph(self, x_morph, y_morph, x_target, y_target):
+        """Resample arrays onto specified grid."""
+        Morph.morph(self, x_morph, y_morph, x_target, y_target)
+        if self.stretch == 0:
+            return self.xyallout
+
+        r = self.x_morph_in / (1.0 + self.stretch)
+        self.y_morph_out = numpy.interp(r, self.x_morph_in, self.y_morph_in)
+        self.set_extrapolation_info(self.x_morph_in, r)
+        return self.xyallout

+

+
+
+
+# End of class MorphSmear
+
+ +
+
+
+ +
+ +
+

© Copyright 2026, The Trustees of Columbia University in the City of New York.

+
+ + Built with Sphinx using a + theme + provided by Read the Docs. + + +
+
+
+
+
+ + + + \ No newline at end of file diff --git a/_modules/diffpy/morph/plot.html b/_modules/diffpy/morph/plot.html new file mode 100644 index 00000000..191c4cbb --- /dev/null +++ b/_modules/diffpy/morph/plot.html @@ -0,0 +1,469 @@ + + + + + + + + diffpy.morph.plot — diffpy.morph 0.0.1 documentation + + + + + + + + + + + + + + + + + + +
+ + +
+ +
+
+
+ +
+
+
+
+ +

Source code for diffpy.morph.plot

+#!/usr/bin/env python
+##############################################################################
+#
+# diffpy.morph      by DANSE Diffraction group
+#                   Simon J. L. Billinge
+#                   (c) 2008 Trustees of the Columbia University
+#                   in the City of New York.  All rights reserved.
+#
+# File coded by:    Chris Farrow
+#
+# See AUTHORS.txt for a list of people who contributed.
+# See LICENSE.txt for license information.
+#
+##############################################################################
+"""Collection of plotting functions (originally specifically) for
+PDFs."""
+
+import matplotlib.pyplot as plt
+import numpy
+from bg_mpl_stylesheets.styles import all_styles
+
+plt.style.use(all_styles["bg-style"])
+
+
+# FIXME - make this return the figure object in the future, so several views
+# can be composed.
+

+[docs]
+def plot_funcs(pairlist, labels=None, offset="auto", xmin=None, xmax=None):
+    """Plots several functions f(x) on top of one another.
+
+    Parameters
+    ----------
+    pairlist
+        Iterable of (x, fx) pairs to plot.
+    labels
+        Iterable of names for the pairs. If this is not the same length as
+        the pairlist, a legend will not be shown (default []).
+    offset
+        Offset to place between plots. Functions will be sequentially shifted
+        in the y-direction by the offset. If offset is 'auto' (default), the
+        optimal offset will be determined automatically.
+    xmin
+        The minimum r-value to plot. If this is None (default), the lower
+        bound of the function is not altered.
+    xmax
+        The maximum r-value to plot. If this is None (default), the upper
+        bound of the function is not altered.
+    """
+    if labels is None:
+        labels = []
+    if offset == "auto":
+        offset = _find_offset(pairlist)
+
+    gap = len(pairlist) - len(labels)
+    labels = list(labels)
+    labels.extend([""] * gap)
+
+    for idx, pair in enumerate(pairlist):
+        x, fx = pair
+        plt.plot(x, fx + idx * offset, label=labels[idx])
+    plt.xlim(xmin, xmax)
+
+    if gap == 0:
+        plt.legend(loc=0)
+
+    plt.legend()
+    # plt.xlabel(r"$r (\mathrm{\AA})$")
+    # plt.ylabel(r"$G (\mathrm{\AA}^{-1})$")
+    plt.show()
+    return

+
+
+
+

+[docs]
+def compare_funcs(
+    pairlist,
+    labels=None,
+    xmin=None,
+    xmax=None,
+    show=True,
+    maglim=None,
+    mag=5,
+    rw=None,
+    legend=True,
+    l_width=1.5,
+):
+    """Plot two functions g(r) on top of each other and difference
+    curve.
+
+    The second function will be shown as blue circles below and the first as
+    a red line. The difference curve will be in green and offset for clarity.
+
+    Parameters
+    ----------
+    pairlist
+        Iterable of (r, gr) pairs to plot
+    labels
+        Iterable of names for the pairs. If this is not the same length as
+        the pairlist, a legend will not be shown (default []).
+    xmin
+        The minimum x-value to plot. If this is None (default), the lower
+        bound of the function is not altered.
+    xmax
+        The maximum x-value to plot. If this is None (default), the upper
+        bound of the function is not altered.
+    show
+        Show the plot (default True)
+    maglim
+        Point after which to magnify the signal by mag. If None (default), no
+        magnification will take place.
+    mag
+        Magnification factor (default 5)
+    rw
+        Rw value to display on the plot, if any.
+    legend
+        Display the legend (default True).
+    """
+    if labels is None:
+        labels = [2]
+        labeldata = None
+        labelfit = None
+    else:
+        labeldata = labels[1]
+        labelfit = labels[0]
+    xfit, fxfit = pairlist[0]
+    xdat, fxdat = pairlist[1]
+
+    # View min and max
+    xvmin = max(xfit[0], xdat[0])
+    xvmin = xmin or xvmin
+    xvmax = min(xfit[-1], xdat[-1])
+    xvmax = xmax or xvmax
+
+    gap = 2 - len(labels)
+    labels = list(labels)
+    labels.extend([""] * gap)
+
+    # Put fx1 on the same grid as xdat
+    ftemp = numpy.interp(xdat, xfit, fxfit)
+
+    # Calculate the difference
+    diff = fxdat - ftemp
+
+    # Put rw in the label
+    labeldiff = "difference" if len(labels) < 3 else labels[2]
+    if rw is not None:
+        labeldiff += " (Rw = %.3f)" % rw
+
+    # Magnify if necessary
+    if maglim is not None:
+        fxfit = fxfit.copy()
+        fxfit[xfit > maglim] *= mag
+        sel = xdat > maglim
+        fxdat = fxdat.copy()
+        fxdat[sel] *= mag
+        diff[sel] *= mag
+        ftemp[sel] *= mag
+
+    # Determine the offset for the difference curve.
+    sel = numpy.logical_and(xdat <= xvmax, xdat >= xvmin)
+    ymin = min(min(fxdat[sel]), min(ftemp[sel]))
+    ymax = max(diff[sel])
+    offset = -1.1 * (ymax - ymin)
+
+    # Scale the x-limit based on the r-extent of the signal. This gives a nice
+    # density of function peaks.
+    xlim = xvmax - xvmin
+    scale = xlim / 25.0
+    # Set a reasonable minimum of .8 and maximum of 1
+    scale = min(1, max(scale, 0.8))
+    figsize = [13.5, 4.5]
+    figsize[0] *= scale
+    fig = plt.figure(1, figsize=figsize)
+    # Get the margins based on the figure size
+    lm = 0.12 / scale
+    bm = 0.20 / scale
+    rm = 0.02 / scale
+    tm = 0.15 / scale
+    axes = plt.Axes(fig, [lm, bm, 1 - lm - rm, 1 - bm - tm])
+    fig.add_axes(axes)
+    plt.minorticks_on()
+
+    plt.plot(xdat, fxdat, linewidth=l_width, label=labeldata)
+    plt.plot(xfit, fxfit, linewidth=l_width, label=labelfit)
+    plt.plot(xdat, offset * numpy.ones_like(diff), linewidth=3, color="black")
+
+    diff += offset
+    plt.plot(xdat, diff, linewidth=l_width, label=labeldiff)
+
+    if maglim is not None:
+        # Add a line for the magnification cutoff
+        plt.axvline(
+            maglim,
+            0,
+            1,
+            linestyle="--",
+            color="black",
+            linewidth=1.5,
+            dashes=(14, 7),
+        )
+        # FIXME - look for a place to put the maglim
+        xpos = (xvmax * 0.85 + maglim) / 2 / (xvmax - xvmin)
+        if xpos <= 0.9:
+            plt.figtext(xpos, 0.7, "x%.1f" % mag, backgroundcolor="w")
+
+    # Get a tight view
+    plt.xlim(xvmin, xvmax)
+    ymin = min(diff[sel])
+    ymax = max(max(fxdat[sel]), max(ftemp[sel]))
+    yspan = ymax - ymin
+    # Give a small border to the plot
+    gap = 0.05 * yspan
+    ymin -= gap
+    ymax += gap
+    plt.ylim(ymin, ymax)
+
+    # Make labels and legends
+    # plt.xlabel(r"r ($\mathrm{\AA})$")
+    # plt.ylabel(r"G $(\mathrm{\AA}^{-1})$")
+    if legend:
+        plt.legend(
+            bbox_to_anchor=(0.005, 1.02, 0.99, 0.10),
+            loc=3,
+            ncol=3,
+            mode="expand",
+            borderaxespad=0,
+        )
+    if show:
+        plt.show()
+
+    return

+
+
+
+

+[docs]
+def plot_param(target_labels, param_list, param_name=None, field=None):
+    """Plot Rw values for multiple morphs.
+
+    Parameters
+    ----------
+    target_labels: list
+        Names (or field if --sort-by given) of each file acting as target for
+        the morph.
+    param_list: list
+        Contains the values of some parameter corresponding to each file.
+    param_name: str
+        Name of the parameter.
+    field: list or None
+        When not None and entries in field are numerical, a line chart of Rw
+        versus field is made.
+        When None (default) or values are non-numerical, it plots a bar chart
+        of Rw values per file.
+    """
+
+    # ensure all entries in target_labels are distinct for plotting
+    unique_labels = set()
+    for idx in range(len(target_labels)):
+        item = target_labels[idx]
+        # if repeat found, add additional label
+        if item in unique_labels:
+            counter = 1
+            new_name = f"{item} ({counter})"
+            while new_name in unique_labels:
+                counter += 1
+                new_name = f"{item} ({counter})"
+            item = new_name
+            target_labels[idx] = item
+        unique_labels.update({item})
+
+    # Check if numerical field
+    numerical = True
+    if field is None:
+        numerical = False
+    else:
+        for item in target_labels:
+            if type(item) is not float:
+                numerical = False
+
+    if numerical:
+        # Plot the parameter against a numerical field
+        plt.plot(target_labels, param_list, linestyle="-", marker="o")
+        if param_name is not None:
+            plt.ylabel(rf"{param_name}")
+        plt.xlabel(rf"{field}")
+        plt.minorticks_on()
+
+    # Create bar chart for each file
+    else:
+        # Ensure file names do not crowd
+        bar_size = 1  # FIXME: depends on resolution
+        max_len = bar_size
+        for item in target_labels:
+            max_len = max(max_len, len(item))
+        angle = numpy.arccos(bar_size / max_len)
+        angle *= 180 / numpy.pi  # Convert to degrees
+        plt.xticks(rotation=angle)
+
+        # Plot Rw for each file
+        plt.bar(target_labels, param_list)
+        if param_name is not None:
+            plt.ylabel(rf"{param_name}")
+        if field is None:
+            plt.xlabel(r"Target File")
+        else:
+            plt.xlabel(rf"{field}")
+
+    # Show plot
+    plt.tight_layout()
+    plt.show()
+
+    return

+
+
+
+

+[docs]
+def truncate_func(x, fx, xmin=None, xmax=None):
+    """Truncate a function f(x) to specified bounds.
+
+    Parameters
+    ----------
+    x
+        The x-values of the function f(x).
+    fx
+        Function f(x) values at each x-value.
+    xmin
+        The minimum x-value. If this is None (default), the lower bound of
+        the function is not altered.
+    xmax
+        The maximum x-value. If this is None (default), the upper bound of
+        the function is not altered.
+
+    Returns
+    -------
+    x, fx
+        Returns the truncated x, fx.
+    """
+
+    if xmin is not None:
+        sel = x >= xmin
+        fx = fx[sel]
+        x = x[sel]
+    if xmax is not None:
+        sel = x <= xmax
+        fx = fx[sel]
+        x = x[sel]
+
+    return x, fx

+
+
+
+def _find_offset(pairlist):
+    """Find an optimal offset between functions."""
+    maxlist = [max(p[1]) for p in pairlist]
+    minlist = [min(p[1]) for p in pairlist]
+    difflist = numpy.subtract(maxlist[:-1], minlist[1:])
+    offset = 1.1 * max(difflist)
+    return offset
+
+ +
+
+
+ +
+ +
+

© Copyright 2026, The Trustees of Columbia University in the City of New York.

+
+ + Built with Sphinx using a + theme + provided by Read the Docs. + + +
+
+
+
+
+ + + + \ No newline at end of file diff --git a/_modules/diffpy/morph/refine.html b/_modules/diffpy/morph/refine.html new file mode 100644 index 00000000..ae7af5c9 --- /dev/null +++ b/_modules/diffpy/morph/refine.html @@ -0,0 +1,319 @@ + + + + + + + + diffpy.morph.refine — diffpy.morph 0.0.1 documentation + + + + + + + + + + + + + + + + + + +
+ + +
+ +
+
+
+ +
+
+
+
+ +

Source code for diffpy.morph.refine

+#!/usr/bin/env python
+##############################################################################
+#
+# diffpy.morph      by DANSE Diffraction group
+#                   Simon J. L. Billinge
+#                   (c) 2010 Trustees of the Columbia University
+#                   in the City of New York.  All rights reserved.
+#
+# File coded by:    Chris Farrow
+#
+# See AUTHORS.txt for a list of people who contributed.
+# See LICENSE.txt for license information.
+#
+##############################################################################
+"""refine -- Refine a morph or morph chain
+"""
+
+from numpy import array, concatenate, dot, exp, ones_like
+from scipy.optimize import leastsq
+from scipy.stats import pearsonr
+
+# Map of scipy minimizer names to the method that uses them
+
+
+

+[docs]
+class Refiner(object):
+    """Class for refining a Morph or MorphChain.
+
+    This is provided to allow for custom residuals and refinement algorithms.
+
+    Attributes
+    ----------
+    chain
+        The Morph or MorphChain to refine.
+    x_morph, y_morph
+        Morphed arrays.
+    x_target, y_target
+        Target arrays.
+    pars
+        List of names of parameters to be refined.
+    residual
+        The residual function to optimize. Default _residual. Can be assigned
+        to other functions.
+    """
+
+    def __init__(
+        self, chain, x_morph, y_morph, x_target, y_target, tolerance=1e-08
+    ):
+        self.chain = chain
+        self.x_morph = x_morph
+        self.y_morph = y_morph
+        self.x_target = x_target
+        self.y_target = y_target
+        self.tolerance = tolerance
+        self.pars = []
+        self.residual = self._residual
+        self.flat_to_grouped = {}
+
+        # Padding required for the residual vector to ensure constant length
+        # across the entire morph process
+        self.res_length = None
+        return
+
+    def _update_chain(self, pvals):
+        """Update the parameters in the chain."""
+        updated = {}
+        for idx, value in enumerate(pvals):
+            param, subkey = self.flat_to_grouped[idx]
+            if subkey is None:  # Scalar
+                updated[param] = value
+            else:
+                if param not in updated:
+                    updated[param] = {}
+                updated[param][subkey] = value
+
+        # Apply the reconstructed grouped parameter back to config
+        self.chain.config.update(updated)
+        return
+
+    def _residual(self, pvals):
+        """Standard vector residual."""
+        self._update_chain(pvals)
+        _x_morph, _y_morph, _x_target, _y_target = self.chain(
+            self.x_morph, self.y_morph, self.x_target, self.y_target
+        )
+        rvec = _y_target - _y_morph
+        if len(rvec) < len(pvals):
+            raise ValueError(
+                f"\nNumber of parameters (currently {len(pvals)}) cannot "
+                "exceed the number of shared grid points "
+                f"(currently {len(rvec)}). "
+                "Please reduce the number of morphing parameters or "
+                "provide new morphing and target functions with more "
+                "shared grid points."
+            )
+        # If first time computing residual
+        if self.res_length is None:
+            self.res_length = len(rvec)
+        # Ensure residual length is constant
+        else:
+            # Padding
+            if len(rvec) < self.res_length:
+                diff_length = self.res_length - len(rvec)
+                rvec = list(rvec)
+                rvec.extend([0] * diff_length)
+                rvec = array(rvec)
+            # Removal
+            # For removal, pass the average RMS
+            # This is fast and easy to compute
+            # For sufficiently functions, this approximation becomes exact
+            elif len(rvec) > self.res_length:
+                avg_rms = sum(rvec**2) / len(rvec)
+                rvec = array([avg_rms for _ in range(self.res_length)])
+
+        return rvec
+
+    def _pearson(self, pvals):
+        """Pearson correlation function.
+
+        This gives e**-p (vector), where p is the pearson correlation
+        function. We seek to minimize this, which occurs when the
+        correlation is the largest.
+        """
+        self._update_chain(pvals)
+        _x_morph, _y_morph, _x_target, _y_target = self.chain(
+            self.x_morph, self.y_morph, self.x_target, self.y_target
+        )
+        pcc, pval = pearsonr(_y_morph, _y_target)
+        return ones_like(_x_morph) * exp(-pcc)
+
+    def _add_pearson(self, pvals):
+        """Refine both the pearson and residual."""
+        res1 = self._residual(pvals)
+        res2 = self._pearson(pvals)
+        res = concatenate([res1, res2])
+        return res
+
+

+[docs]
+    def refine(self, *args, **kw):
+        """Refine the chain.
+
+        Additional arguments are used to specify which parameters are to be
+        refined.
+        If no arguments are passed, then all parameters will be refined.
+        Keywords pass initial values to the parameters, whether or not they
+        are refined.
+
+        This uses the leastsq algorithm from scipy.optimize.
+
+        This returns the final scalar residual value.
+        The parameters from the fit can be retrieved from the config
+        dictionary of the morph or morph chain.
+
+        Raises
+        ------
+        ValueError
+            Exception raised if a minimum cannot be found.
+        ValueError
+            If the number of shared grid points between morphed function and
+            target function is smaller than the number of parameters.
+        """
+
+        self.pars = args or self.chain.config.keys()
+
+        config = self.chain.config
+        config.update(kw)
+
+        if not self.pars:
+            return 0.0
+
+        # Build flat list of initial parameters and flat_to_grouped mapping
+        initial = []
+        self.flat_to_grouped = {}
+
+        for p in self.pars:
+            val = config[p]
+            if isinstance(val, dict):
+                for k, v in val.items():
+                    initial.append(v)
+                    self.flat_to_grouped[len(initial) - 1] = (p, k)
+            else:
+                initial.append(val)
+                self.flat_to_grouped[len(initial) - 1] = (p, None)
+
+        sol, cov_sol, infodict, emesg, ier = leastsq(
+            self.residual,
+            array(initial),
+            full_output=True,
+            ftol=self.tolerance,
+            xtol=self.tolerance,
+        )
+        fvec = infodict["fvec"]
+
+        if ier not in (1, 2, 3, 4):
+            emesg
+            raise ValueError(emesg)
+
+        # Place the fit parameters in config
+        vals = sol
+        if not hasattr(vals, "__iter__"):
+            vals = [vals]
+        self._update_chain(vals)
+
+        return dot(fvec, fvec)

+

+
+
+
+# End class Refiner
+
+ +
+
+
+ +
+ +
+

© Copyright 2026, The Trustees of Columbia University in the City of New York.

+
+ + Built with Sphinx using a + theme + provided by Read the Docs. + + +
+
+
+
+
+ + + + \ No newline at end of file diff --git a/_modules/diffpy/morph/tools.html b/_modules/diffpy/morph/tools.html new file mode 100644 index 00000000..b7622e19 --- /dev/null +++ b/_modules/diffpy/morph/tools.html @@ -0,0 +1,415 @@ + + + + + + + + diffpy.morph.tools — diffpy.morph 0.0.1 documentation + + + + + + + + + + + + + + + + + + +
+ + +
+ +
+
+
+ +
+
+
+
+ +

Source code for diffpy.morph.tools

+#!/usr/bin/env python
+##############################################################################
+#
+# diffpy.morph      by DANSE Diffraction group
+#                   Simon J. L. Billinge
+#                   (c) 2010 Trustees of the Columbia University
+#                   in the City of New York.  All rights reserved.
+#
+# File coded by:    Chris Farrow
+#
+# See AUTHORS.txt for a list of people who contributed.
+# See LICENSE.txt for license information.
+#
+##############################################################################
+"""Tools used in morphs and morph chains."""
+
+
+import numpy
+
+from diffpy.utils.parsers.loaddata import loadData
+from diffpy.utils.parsers.serialization import deserialize_data
+
+
+

+[docs]
+def estimateScale(y_morph_in, y_target_in):
+    """Set the scale that best matches the morph to the target."""
+    dot = numpy.dot
+    scale = dot(y_morph_in, y_target_in) / dot(y_morph_in, y_morph_in)
+    return scale

+
+
+
+

+[docs]
+def estimateBaselineSlope(r, gr, rmin=None, rmax=None):
+    """Estimate the slope of the linear baseline of a PDF.
+
+    This fits a slope into the equation slope*r through the bottom of the PDF.
+
+    Parameters
+    ----------
+    r
+        The r-grid used for the PDF.
+    gr
+        The PDF over the r-grid.
+    rmin
+        The minimum r-value to consider. If this is None (default) is None,
+        then the minimum of r is used.
+    rmax
+        The maximum r-value to consider. If this is None (default) is None,
+        then the maximum of r is used.
+
+    Returns
+    -------
+    slope: float
+        The slope of baseline. If the PDF is scaled properly, this is equal
+        to -4*pi*rho0.
+    """
+    from numpy import dot
+    from scipy.optimize import leastsq
+
+    rp = r.copy()
+    grp = gr.copy()
+    if rmax is not None:
+        grp = grp[rp <= rmax]
+        rp = rp[rp <= rmax]
+    if rmin is not None:
+        grp = grp[rp >= rmin]
+        rp = rp[rp >= rmin]
+
+    def chiv(pars):
+        slope = pars[0]
+        # This tries to fit the baseline through the center of the PDF.
+        chiv = grp - slope * rp
+
+        # This adds additional penalty if there are negative terms, that
+        # is, if baseline > PDF.
+        diff = chiv.copy()
+        diff[diff > 0] = 0
+        negpenalty = dot(diff, diff)
+        chiv *= 1 + 0.5 * negpenalty
+
+        return chiv
+
+    # Optimize to get the best slope
+    slope, ier = leastsq(chiv, [0.0])
+
+    # Return the slope
+    return slope

+
+
+
+

+[docs]
+def getRw(chain):
+    """Get Rw from the outputs of a morph or chain."""
+    # Make sure we put these on the proper grid
+    x_morph, y_morph, x_target, y_target = chain.xyallout
+    diff = y_target - y_morph
+    rw = numpy.dot(diff, diff)
+    rw /= numpy.dot(y_target, y_target)
+    rw = rw**0.5
+    return rw

+
+
+
+

+[docs]
+def get_pearson(chain):
+    from scipy.stats import pearsonr
+
+    x_morph, y_morph, x_target, y_target = chain.xyallout
+    pcc, pval = pearsonr(y_morph, y_target)
+    return pcc

+
+
+
+

+[docs]
+def readPDF(fname):
+    """Reads an .gr file, loads r and G(r) vectors.
+
+    Parameters
+    ----------
+    fname
+        Name of the file we want to read.
+
+    Returns
+    -------
+    r,gr
+        Arrays read from data.
+    """
+
+    rv = loadData(fname, unpack=True)
+    if len(rv) >= 2:
+        return rv[:2]
+    return (None, None)

+
+
+
+

+[docs]
+def nn_value(val, name):
+    """Convenience function for ensuring certain non-negative inputs."""
+    if val < 0:
+        negative_value_warning = (
+            f"\n# Negative value for {name} given. "
+            "Using absolute value instead."
+        )
+        print(negative_value_warning)
+        return -val
+    return val

+
+
+
+

+[docs]
+def deserialize(serial_file):
+    """Call deserialize_data from diffpy.utils.
+
+    Parameters
+    ----------
+    serial_file
+        Name of file to deserialize.
+
+    Returns
+    -------
+    dict
+        Data read from serial file.
+    """
+    return deserialize_data(serial_file)

+
+
+
+
+
+
+
+

+[docs]
+def field_sort(
+    filepaths: list, field, reverse=False, serfile=None, get_field_values=False
+):
+    """Sort a list of files by a field stored in header information. All
+    files must contain this header information.
+
+    Parameters
+    ----------
+    filepaths
+        List of paths to files that we want to sort.
+    field
+        The field we want to sort by. Not case-sensitive.
+    reverse
+        Sort in reverse alphabetical/numerical order.
+    serfile
+        Path to a serial file with field information for each file.
+    get_field_values: bool
+        Boolean indicating whether to also return a List of field values
+        (default False). This List of field values is parallel to the sorted
+        list of filepaths with items in the same position corresponding to
+        each other.
+
+    Returns
+    -------
+    list
+        Sorted list of paths. When get_fv is true, also return an associated
+        field list.
+    """
+
+    # Get the field from each file
+    files_field_values = []
+    if serfile is None:
+        for path in filepaths:
+            fhd = loadData(path, headers=True)
+            files_field_values.append(
+                [path, case_insensitive_dictionary_search(field, fhd)]
+            )
+    else:
+        # deserialize the serial file
+        des_dict = deserialize_data(serfile)
+
+        # get names of each file to search the serial file
+        import pathlib
+
+        for path in filepaths:
+            name = pathlib.Path(path).name
+            fv = case_insensitive_dictionary_search(field, des_dict.get(name))
+            files_field_values.append([path, fv])
+
+    # Sort files by field, reverse if reverse flag true
+    try:
+        files_field_values.sort(key=lambda entry: entry[1], reverse=reverse)
+    # Raised if fields for any file are missing
+    except (ValueError, TypeError):
+        raise KeyError("Field missing.")
+    if get_field_values:
+        return [pair[0] for pair in files_field_values], [
+            pair[1] for pair in files_field_values
+        ]
+    else:
+        return [pair[0] for pair in files_field_values]

+
+
+
+

+[docs]
+def get_values_from_dictionary_collection(
+    dictionary_collection: iter, target_key
+):
+    """In an (iterable) collection of dictionaries, search for a target
+    key in each dictionary. Return a list of all found values
+    corresponding to that key.
+
+    Parameters
+    ----------
+    dictionary_collection: iter
+        The collection of dictionaries to search through.
+    target_key
+        The key to search for in each dictionary. For each dictionary in
+        dictionary_collection that has that key, the corresponding value is
+        appended to a List called values.
+
+    Returns
+    -------
+    list
+        The found values.
+    """
+
+    # Store all values corresponding to the target_key into this list
+    values = []
+
+    # Handle dictionary-type iterable
+    if type(dictionary_collection) is dict:
+        # Assume the dictionaries are stored in the values and keys indicate
+        # names of the dictionaries
+        dictionary_collection = dictionary_collection.values()
+    # All other type iterables are handled the same way as a list
+
+    # Perform the (case-insensitive) search
+    for entry in dictionary_collection:
+        search_result = case_insensitive_dictionary_search(target_key, entry)
+        if search_result is not None:
+            values.append(search_result)
+    return values

+
+
+ +
+
+
+ +
+ +
+

© Copyright 2026, The Trustees of Columbia University in the City of New York.

+
+ + Built with Sphinx using a + theme + provided by Read the Docs. + + +
+
+
+
+
+ + + + \ No newline at end of file diff --git a/_modules/index.html b/_modules/index.html new file mode 100644 index 00000000..6ce3c83c --- /dev/null +++ b/_modules/index.html @@ -0,0 +1,129 @@ + + + + + + + + Overview: module code — diffpy.morph 0.0.1 documentation + + + + + + + + + + + + + + + + + + +
+ + +
+ +
+
+
+
    +
    • +
  • Overview: module code
    • +
  • +
    • +
+
+
+
+ +
+
+ +
+ +
+

© Copyright 2026, The Trustees of Columbia University in the City of New York.

+
+ + Built with Sphinx using a + theme + provided by Read the Docs. + + +
+
+
+
+
+ + + + \ No newline at end of file diff --git a/docs/source/api/diffpy.morph.morph_helpers.rst b/_sources/api/diffpy.morph.morph_helpers.rst.txt similarity index 100% rename from docs/source/api/diffpy.morph.morph_helpers.rst rename to _sources/api/diffpy.morph.morph_helpers.rst.txt diff --git a/docs/source/api/diffpy.morph.morphs.rst b/_sources/api/diffpy.morph.morphs.rst.txt similarity index 100% rename from docs/source/api/diffpy.morph.morphs.rst rename to _sources/api/diffpy.morph.morphs.rst.txt diff --git a/docs/source/api/diffpy.morph.rst b/_sources/api/diffpy.morph.rst.txt similarity index 100% rename from docs/source/api/diffpy.morph.rst rename to _sources/api/diffpy.morph.rst.txt diff --git a/docs/source/funcxy.rst b/_sources/funcxy.rst.txt similarity index 100% rename from docs/source/funcxy.rst rename to _sources/funcxy.rst.txt diff --git a/docs/source/index.rst b/_sources/index.rst.txt similarity index 97% rename from docs/source/index.rst rename to _sources/index.rst.txt index 59936edd..eb981226 100644 --- a/docs/source/index.rst +++ b/_sources/index.rst.txt @@ -2,7 +2,7 @@ diffpy.morph documentation ########################## -``diffpy.morph`` - Tools for manipulating and comparing 1D signals. +``diffpy.morph`` - Tools for manipulating and comparing PDF profiles | Software version |release| | Last updated |today|. diff --git a/docs/source/license.rst b/_sources/license.rst.txt similarity index 100% rename from docs/source/license.rst rename to _sources/license.rst.txt diff --git a/docs/source/morphpy.rst b/_sources/morphpy.rst.txt similarity index 100% rename from docs/source/morphpy.rst rename to _sources/morphpy.rst.txt diff --git a/docs/source/quickstart.rst b/_sources/quickstart.rst.txt similarity index 100% rename from docs/source/quickstart.rst rename to _sources/quickstart.rst.txt diff --git a/docs/source/release.rst b/_sources/release.rst.txt similarity index 100% rename from docs/source/release.rst rename to _sources/release.rst.txt diff --git a/docs/source/tutorialfiles.rst b/_sources/tutorialfiles.rst.txt similarity index 100% rename from docs/source/tutorialfiles.rst rename to _sources/tutorialfiles.rst.txt diff --git a/docs/source/tutorials.rst b/_sources/tutorials.rst.txt similarity index 100% rename from docs/source/tutorials.rst rename to _sources/tutorials.rst.txt diff --git a/_static/_sphinx_javascript_frameworks_compat.js b/_static/_sphinx_javascript_frameworks_compat.js new file mode 100644 index 00000000..81415803 --- /dev/null +++ b/_static/_sphinx_javascript_frameworks_compat.js @@ -0,0 +1,123 @@ +/* Compatability shim for jQuery and underscores.js. + * + * Copyright Sphinx contributors + * Released under the two clause BSD licence + */ + +/** + * small helper function to urldecode strings + * + * See https://developer.mozilla.org/en-US/docs/Web/JavaScript/Reference/Global_Objects/decodeURIComponent#Decoding_query_parameters_from_a_URL + */ +jQuery.urldecode = function(x) { + if (!x) { + return x + } + return decodeURIComponent(x.replace(/\+/g, ' ')); +}; + +/** + * small helper function to urlencode strings + */ +jQuery.urlencode = encodeURIComponent; + +/** + * This function returns the parsed url parameters of the + * current request. Multiple values per key are supported, + * it will always return arrays of strings for the value parts. + */ +jQuery.getQueryParameters = function(s) { + if (typeof s === 'undefined') + s = document.location.search; + var parts = s.substr(s.indexOf('?') + 1).split('&'); + var result = {}; + for (var i = 0; i < parts.length; i++) { + var tmp = parts[i].split('=', 2); + var key = jQuery.urldecode(tmp[0]); + var value = jQuery.urldecode(tmp[1]); + if (key in result) + result[key].push(value); + else + result[key] = [value]; + } + return result; +}; + +/** + * highlight a given string on a jquery object by wrapping it in + * span elements with the given class name. + */ +jQuery.fn.highlightText = function(text, className) { + function highlight(node, addItems) { + if (node.nodeType === 3) { + var val = node.nodeValue; + var pos = val.toLowerCase().indexOf(text); + if (pos >= 0 && + !jQuery(node.parentNode).hasClass(className) && + !jQuery(node.parentNode).hasClass("nohighlight")) { + var span; + var isInSVG = jQuery(node).closest("body, svg, foreignObject").is("svg"); + if (isInSVG) { + span = document.createElementNS("http://www.w3.org/2000/svg", "tspan"); + } else { + span = document.createElement("span"); + span.className = className; + } + span.appendChild(document.createTextNode(val.substr(pos, text.length))); + node.parentNode.insertBefore(span, node.parentNode.insertBefore( + document.createTextNode(val.substr(pos + text.length)), + node.nextSibling)); + node.nodeValue = val.substr(0, pos); + if (isInSVG) { + var rect = document.createElementNS("http://www.w3.org/2000/svg", "rect"); + var bbox = node.parentElement.getBBox(); + rect.x.baseVal.value = bbox.x; + rect.y.baseVal.value = bbox.y; + rect.width.baseVal.value = bbox.width; + rect.height.baseVal.value = bbox.height; + rect.setAttribute('class', className); + addItems.push({ + "parent": node.parentNode, + "target": rect}); + } + } + } + else if (!jQuery(node).is("button, select, textarea")) { + jQuery.each(node.childNodes, function() { + highlight(this, addItems); + }); + } + } + var addItems = []; + var result = this.each(function() { + highlight(this, addItems); + }); + for (var i = 0; i < addItems.length; ++i) { + jQuery(addItems[i].parent).before(addItems[i].target); + } + return result; +}; + +/* + * backward compatibility for jQuery.browser + * This will be supported until firefox bug is fixed. + */ +if (!jQuery.browser) { + jQuery.uaMatch = function(ua) { + ua = ua.toLowerCase(); + + var match = /(chrome)[ \/]([\w.]+)/.exec(ua) || + /(webkit)[ \/]([\w.]+)/.exec(ua) || + /(opera)(?:.*version|)[ \/]([\w.]+)/.exec(ua) || + /(msie) ([\w.]+)/.exec(ua) || + ua.indexOf("compatible") < 0 && /(mozilla)(?:.*? rv:([\w.]+)|)/.exec(ua) || + []; + + return { + browser: match[ 1 ] || "", + version: match[ 2 ] || "0" + }; + }; + jQuery.browser = {}; + jQuery.browser[jQuery.uaMatch(navigator.userAgent).browser] = true; +} diff --git a/_static/base-stemmer.js b/_static/base-stemmer.js new file mode 100644 index 00000000..e6fa0c49 --- /dev/null +++ b/_static/base-stemmer.js @@ -0,0 +1,476 @@ +// @ts-check + +/**@constructor*/ +BaseStemmer = function() { + /** @protected */ + this.current = ''; + this.cursor = 0; + this.limit = 0; + this.limit_backward = 0; + this.bra = 0; + this.ket = 0; + + /** + * @param {string} value + */ + this.setCurrent = function(value) { + this.current = value; + this.cursor = 0; + this.limit = this.current.length; + this.limit_backward = 0; + this.bra = this.cursor; + this.ket = this.limit; + }; + + /** + * @return {string} + */ + this.getCurrent = function() { + return this.current; + }; + + /** + * @param {BaseStemmer} other + */ + this.copy_from = function(other) { + /** @protected */ + this.current = other.current; + this.cursor = other.cursor; + this.limit = other.limit; + this.limit_backward = other.limit_backward; + this.bra = other.bra; + this.ket = other.ket; + }; + + /** + * @param {number[]} s + * @param {number} min + * @param {number} max + * @return {boolean} + */ + this.in_grouping = function(s, min, max) { + /** @protected */ + if (this.cursor >= this.limit) return false; + var ch = this.current.charCodeAt(this.cursor); + if (ch > max || ch < min) return false; + ch -= min; + if ((s[ch >>> 3] & (0x1 << (ch & 0x7))) == 0) return false; + this.cursor++; + return true; + }; + + /** + * @param {number[]} s + * @param {number} min + * @param {number} max + * @return {boolean} + */ + this.go_in_grouping = function(s, min, max) { + /** @protected */ + while (this.cursor < this.limit) { + var ch = this.current.charCodeAt(this.cursor); + if (ch > max || ch < min) + return true; + ch -= min; + if ((s[ch >>> 3] & (0x1 << (ch & 0x7))) == 0) + return true; + this.cursor++; + } + return false; + }; + + /** + * @param {number[]} s + * @param {number} min + * @param {number} max + * @return {boolean} + */ + this.in_grouping_b = function(s, min, max) { + /** @protected */ + if (this.cursor <= this.limit_backward) return false; + var ch = this.current.charCodeAt(this.cursor - 1); + if (ch > max || ch < min) return false; + ch -= min; + if ((s[ch >>> 3] & (0x1 << (ch & 0x7))) == 0) return false; + this.cursor--; + return true; + }; + + /** + * @param {number[]} s + * @param {number} min + * @param {number} max + * @return {boolean} + */ + this.go_in_grouping_b = function(s, min, max) { + /** @protected */ + while (this.cursor > this.limit_backward) { + var ch = this.current.charCodeAt(this.cursor - 1); + if (ch > max || ch < min) return true; + ch -= min; + if ((s[ch >>> 3] & (0x1 << (ch & 0x7))) == 0) return true; + this.cursor--; + } + return false; + }; + + /** + * @param {number[]} s + * @param {number} min + * @param {number} max + * @return {boolean} + */ + this.out_grouping = function(s, min, max) { + /** @protected */ + if (this.cursor >= this.limit) return false; + var ch = this.current.charCodeAt(this.cursor); + if (ch > max || ch < min) { + this.cursor++; + return true; + } + ch -= min; + if ((s[ch >>> 3] & (0X1 << (ch & 0x7))) == 0) { + this.cursor++; + return true; + } + return false; + }; + + /** + * @param {number[]} s + * @param {number} min + * @param {number} max + * @return {boolean} + */ + this.go_out_grouping = function(s, min, max) { + /** @protected */ + while (this.cursor < this.limit) { + var ch = this.current.charCodeAt(this.cursor); + if (ch <= max && ch >= min) { + ch -= min; + if ((s[ch >>> 3] & (0X1 << (ch & 0x7))) != 0) { + return true; + } + } + this.cursor++; + } + return false; + }; + + /** + * @param {number[]} s + * @param {number} min + * @param {number} max + * @return {boolean} + */ + this.out_grouping_b = function(s, min, max) { + /** @protected */ + if (this.cursor <= this.limit_backward) return false; + var ch = this.current.charCodeAt(this.cursor - 1); + if (ch > max || ch < min) { + this.cursor--; + return true; + } + ch -= min; + if ((s[ch >>> 3] & (0x1 << (ch & 0x7))) == 0) { + this.cursor--; + return true; + } + return false; + }; + + /** + * @param {number[]} s + * @param {number} min + * @param {number} max + * @return {boolean} + */ + this.go_out_grouping_b = function(s, min, max) { + /** @protected */ + while (this.cursor > this.limit_backward) { + var ch = this.current.charCodeAt(this.cursor - 1); + if (ch <= max && ch >= min) { + ch -= min; + if ((s[ch >>> 3] & (0x1 << (ch & 0x7))) != 0) { + return true; + } + } + this.cursor--; + } + return false; + }; + + /** + * @param {string} s + * @return {boolean} + */ + this.eq_s = function(s) + { + /** @protected */ + if (this.limit - this.cursor < s.length) return false; + if (this.current.slice(this.cursor, this.cursor + s.length) != s) + { + return false; + } + this.cursor += s.length; + return true; + }; + + /** + * @param {string} s + * @return {boolean} + */ + this.eq_s_b = function(s) + { + /** @protected */ + if (this.cursor - this.limit_backward < s.length) return false; + if (this.current.slice(this.cursor - s.length, this.cursor) != s) + { + return false; + } + this.cursor -= s.length; + return true; + }; + + /** + * @param {Among[]} v + * @return {number} + */ + this.find_among = function(v) + { + /** @protected */ + var i = 0; + var j = v.length; + + var c = this.cursor; + var l = this.limit; + + var common_i = 0; + var common_j = 0; + + var first_key_inspected = false; + + while (true) + { + var k = i + ((j - i) >>> 1); + var diff = 0; + var common = common_i < common_j ? common_i : common_j; // smaller + // w[0]: string, w[1]: substring_i, w[2]: result, w[3]: function (optional) + var w = v[k]; + var i2; + for (i2 = common; i2 < w[0].length; i2++) + { + if (c + common == l) + { + diff = -1; + break; + } + diff = this.current.charCodeAt(c + common) - w[0].charCodeAt(i2); + if (diff != 0) break; + common++; + } + if (diff < 0) + { + j = k; + common_j = common; + } + else + { + i = k; + common_i = common; + } + if (j - i <= 1) + { + if (i > 0) break; // v->s has been inspected + if (j == i) break; // only one item in v + + // - but now we need to go round once more to get + // v->s inspected. This looks messy, but is actually + // the optimal approach. + + if (first_key_inspected) break; + first_key_inspected = true; + } + } + do { + var w = v[i]; + if (common_i >= w[0].length) + { + this.cursor = c + w[0].length; + if (w.length < 4) return w[2]; + var res = w[3](this); + this.cursor = c + w[0].length; + if (res) return w[2]; + } + i = w[1]; + } while (i >= 0); + return 0; + }; + + // find_among_b is for backwards processing. Same comments apply + /** + * @param {Among[]} v + * @return {number} + */ + this.find_among_b = function(v) + { + /** @protected */ + var i = 0; + var j = v.length + + var c = this.cursor; + var lb = this.limit_backward; + + var common_i = 0; + var common_j = 0; + + var first_key_inspected = false; + + while (true) + { + var k = i + ((j - i) >> 1); + var diff = 0; + var common = common_i < common_j ? common_i : common_j; + var w = v[k]; + var i2; + for (i2 = w[0].length - 1 - common; i2 >= 0; i2--) + { + if (c - common == lb) + { + diff = -1; + break; + } + diff = this.current.charCodeAt(c - 1 - common) - w[0].charCodeAt(i2); + if (diff != 0) break; + common++; + } + if (diff < 0) + { + j = k; + common_j = common; + } + else + { + i = k; + common_i = common; + } + if (j - i <= 1) + { + if (i > 0) break; + if (j == i) break; + if (first_key_inspected) break; + first_key_inspected = true; + } + } + do { + var w = v[i]; + if (common_i >= w[0].length) + { + this.cursor = c - w[0].length; + if (w.length < 4) return w[2]; + var res = w[3](this); + this.cursor = c - w[0].length; + if (res) return w[2]; + } + i = w[1]; + } while (i >= 0); + return 0; + }; + + /* to replace chars between c_bra and c_ket in this.current by the + * chars in s. + */ + /** + * @param {number} c_bra + * @param {number} c_ket + * @param {string} s + * @return {number} + */ + this.replace_s = function(c_bra, c_ket, s) + { + /** @protected */ + var adjustment = s.length - (c_ket - c_bra); + this.current = this.current.slice(0, c_bra) + s + this.current.slice(c_ket); + this.limit += adjustment; + if (this.cursor >= c_ket) this.cursor += adjustment; + else if (this.cursor > c_bra) this.cursor = c_bra; + return adjustment; + }; + + /** + * @return {boolean} + */ + this.slice_check = function() + { + /** @protected */ + if (this.bra < 0 || + this.bra > this.ket || + this.ket > this.limit || + this.limit > this.current.length) + { + return false; + } + return true; + }; + + /** + * @param {number} c_bra + * @return {boolean} + */ + this.slice_from = function(s) + { + /** @protected */ + var result = false; + if (this.slice_check()) + { + this.replace_s(this.bra, this.ket, s); + result = true; + } + return result; + }; + + /** + * @return {boolean} + */ + this.slice_del = function() + { + /** @protected */ + return this.slice_from(""); + }; + + /** + * @param {number} c_bra + * @param {number} c_ket + * @param {string} s + */ + this.insert = function(c_bra, c_ket, s) + { + /** @protected */ + var adjustment = this.replace_s(c_bra, c_ket, s); + if (c_bra <= this.bra) this.bra += adjustment; + if (c_bra <= this.ket) this.ket += adjustment; + }; + + /** + * @return {string} + */ + this.slice_to = function() + { + /** @protected */ + var result = ''; + if (this.slice_check()) + { + result = this.current.slice(this.bra, this.ket); + } + return result; + }; + + /** + * @return {string} + */ + this.assign_to = function() + { + /** @protected */ + return this.current.slice(0, this.limit); + }; +}; diff --git a/_static/basic.css b/_static/basic.css new file mode 100644 index 00000000..4738b2ed --- /dev/null +++ b/_static/basic.css @@ -0,0 +1,906 @@ +/* + * Sphinx stylesheet -- basic theme. + */ + +/* -- main layout ----------------------------------------------------------- */ + +div.clearer { + clear: both; +} + +div.section::after { + display: block; + content: ''; + clear: left; +} + +/* -- relbar ---------------------------------------------------------------- */ + +div.related { + width: 100%; + font-size: 90%; +} + +div.related h3 { + display: none; +} + +div.related ul { + margin: 0; + padding: 0 0 0 10px; + list-style: none; +} + +div.related li { + display: inline; +} + +div.related li.right { + float: right; + margin-right: 5px; +} + +/* -- sidebar --------------------------------------------------------------- */ + +div.sphinxsidebarwrapper { + padding: 10px 5px 0 10px; +} + +div.sphinxsidebar { + float: left; + width: 230px; + margin-left: -100%; + font-size: 90%; + word-wrap: break-word; + overflow-wrap : break-word; +} + +div.sphinxsidebar ul { + list-style: none; +} + +div.sphinxsidebar ul ul, +div.sphinxsidebar ul.want-points { + margin-left: 20px; + list-style: square; +} + +div.sphinxsidebar ul ul { + margin-top: 0; + margin-bottom: 0; +} + +div.sphinxsidebar form { + margin-top: 10px; +} + +div.sphinxsidebar input { + border: 1px solid #98dbcc; + font-family: sans-serif; + font-size: 1em; +} + +div.sphinxsidebar #searchbox form.search { + overflow: hidden; +} + +div.sphinxsidebar #searchbox input[type="text"] { + float: left; + width: 80%; + padding: 0.25em; + box-sizing: border-box; +} + +div.sphinxsidebar #searchbox input[type="submit"] { + float: left; + width: 20%; + border-left: none; + padding: 0.25em; + box-sizing: border-box; +} + + +img { + border: 0; + max-width: 100%; +} + +/* -- search page ----------------------------------------------------------- */ + +ul.search { + margin-top: 10px; +} + +ul.search li { + padding: 5px 0; +} + +ul.search li a { + font-weight: bold; +} + +ul.search li p.context { + color: #888; + margin: 2px 0 0 30px; + text-align: left; +} + +ul.keywordmatches li.goodmatch a { + font-weight: bold; +} + +/* -- index page ------------------------------------------------------------ */ + +table.contentstable { + width: 90%; + margin-left: auto; + margin-right: auto; +} + +table.contentstable p.biglink { + line-height: 150%; +} + +a.biglink { + font-size: 1.3em; +} + +span.linkdescr { + font-style: italic; + padding-top: 5px; + font-size: 90%; +} + +/* -- general index --------------------------------------------------------- */ + +table.indextable { + width: 100%; +} + +table.indextable td { + text-align: left; + vertical-align: top; +} + +table.indextable ul { + margin-top: 0; + margin-bottom: 0; + list-style-type: none; +} + +table.indextable > tbody > tr > td > ul { + padding-left: 0em; +} + +table.indextable tr.pcap { + height: 10px; +} + +table.indextable tr.cap { + margin-top: 10px; + background-color: #f2f2f2; +} + +img.toggler { + margin-right: 3px; + margin-top: 3px; + cursor: pointer; +} + +div.modindex-jumpbox { + border-top: 1px solid #ddd; + border-bottom: 1px solid #ddd; + margin: 1em 0 1em 0; + padding: 0.4em; +} + +div.genindex-jumpbox { + border-top: 1px solid #ddd; + border-bottom: 1px solid #ddd; + margin: 1em 0 1em 0; + padding: 0.4em; +} + +/* -- domain module index --------------------------------------------------- */ + +table.modindextable td { + padding: 2px; + border-collapse: collapse; +} + +/* -- general body styles --------------------------------------------------- */ + +div.body { + min-width: 360px; + max-width: 800px; +} + +div.body p, div.body dd, div.body li, div.body blockquote { + -moz-hyphens: auto; + -ms-hyphens: auto; + -webkit-hyphens: auto; + hyphens: auto; +} + +a.headerlink { + visibility: hidden; +} + +a:visited { + color: #551A8B; +} + +h1:hover > a.headerlink, +h2:hover > a.headerlink, +h3:hover > a.headerlink, +h4:hover > a.headerlink, +h5:hover > a.headerlink, +h6:hover > a.headerlink, +dt:hover > a.headerlink, +caption:hover > a.headerlink, +p.caption:hover > a.headerlink, +div.code-block-caption:hover > a.headerlink { + visibility: visible; +} + +div.body p.caption { + text-align: inherit; +} + +div.body td { + text-align: left; +} + +.first { + margin-top: 0 !important; +} + +p.rubric { + margin-top: 30px; + font-weight: bold; +} + +img.align-left, figure.align-left, .figure.align-left, object.align-left { + clear: left; + float: left; + margin-right: 1em; +} + +img.align-right, figure.align-right, .figure.align-right, object.align-right { + clear: right; + float: right; + margin-left: 1em; +} + +img.align-center, figure.align-center, .figure.align-center, object.align-center { + display: block; + margin-left: auto; + margin-right: auto; +} + +img.align-default, figure.align-default, .figure.align-default { + display: block; + margin-left: auto; + margin-right: auto; +} + +.align-left { + text-align: left; +} + +.align-center { + text-align: center; +} + +.align-default { + text-align: center; +} + +.align-right { + text-align: right; +} + +/* -- sidebars -------------------------------------------------------------- */ + +div.sidebar, +aside.sidebar { + margin: 0 0 0.5em 1em; + border: 1px solid #ddb; + padding: 7px; + background-color: #ffe; + width: 40%; + float: right; + clear: right; + overflow-x: auto; +} + +p.sidebar-title { + font-weight: bold; +} + +nav.contents, +aside.topic, +div.admonition, div.topic, blockquote { + clear: left; +} + +/* -- topics ---------------------------------------------------------------- */ + +nav.contents, +aside.topic, +div.topic { + border: 1px solid #ccc; + padding: 7px; + margin: 10px 0 10px 0; +} + +p.topic-title { + font-size: 1.1em; + font-weight: bold; + margin-top: 10px; +} + +/* -- admonitions ----------------------------------------------------------- */ + +div.admonition { + margin-top: 10px; + margin-bottom: 10px; + padding: 7px; +} + +div.admonition dt { + font-weight: bold; +} + +p.admonition-title { + margin: 0px 10px 5px 0px; + font-weight: bold; +} + +div.body p.centered { + text-align: center; + margin-top: 25px; +} + +/* -- content of sidebars/topics/admonitions -------------------------------- */ + +div.sidebar > :last-child, +aside.sidebar > :last-child, +nav.contents > :last-child, +aside.topic > :last-child, +div.topic > :last-child, +div.admonition > :last-child { + margin-bottom: 0; +} + +div.sidebar::after, +aside.sidebar::after, +nav.contents::after, +aside.topic::after, +div.topic::after, +div.admonition::after, +blockquote::after { + display: block; + content: ''; + clear: both; +} + +/* -- tables ---------------------------------------------------------------- */ + +table.docutils { + margin-top: 10px; + margin-bottom: 10px; + border: 0; + border-collapse: collapse; +} + +table.align-center { + margin-left: auto; + margin-right: auto; +} + +table.align-default { + margin-left: auto; + margin-right: auto; +} + +table caption span.caption-number { + font-style: italic; +} + +table caption span.caption-text { +} + +table.docutils td, table.docutils th { + padding: 1px 8px 1px 5px; + border-top: 0; + border-left: 0; + border-right: 0; + border-bottom: 1px solid #aaa; +} + +th { + text-align: left; + padding-right: 5px; +} + +table.citation { + border-left: solid 1px gray; + margin-left: 1px; +} + +table.citation td { + border-bottom: none; +} + +th > :first-child, +td > :first-child { + margin-top: 0px; +} + +th > :last-child, +td > :last-child { + margin-bottom: 0px; +} + +/* -- figures --------------------------------------------------------------- */ + +div.figure, figure { + margin: 0.5em; + padding: 0.5em; +} + +div.figure p.caption, figcaption { + padding: 0.3em; +} + +div.figure p.caption span.caption-number, +figcaption span.caption-number { + font-style: italic; +} + +div.figure p.caption span.caption-text, +figcaption span.caption-text { +} + +/* -- field list styles ----------------------------------------------------- */ + +table.field-list td, table.field-list th { + border: 0 !important; +} + +.field-list ul { + margin: 0; + padding-left: 1em; +} + +.field-list p { + margin: 0; +} + +.field-name { + -moz-hyphens: manual; + -ms-hyphens: manual; + -webkit-hyphens: manual; + hyphens: manual; +} + +/* -- hlist styles ---------------------------------------------------------- */ + +table.hlist { + margin: 1em 0; +} + +table.hlist td { + vertical-align: top; +} + +/* -- object description styles --------------------------------------------- */ + +.sig { + font-family: 'Consolas', 'Menlo', 'DejaVu Sans Mono', 'Bitstream Vera Sans Mono', monospace; +} + +.sig-name, code.descname { + background-color: transparent; + font-weight: bold; +} + +.sig-name { + font-size: 1.1em; +} + +code.descname { + font-size: 1.2em; +} + +.sig-prename, code.descclassname { + background-color: transparent; +} + +.optional { + font-size: 1.3em; +} + +.sig-paren { + font-size: larger; +} + +.sig-param.n { + font-style: italic; +} + +/* C++ specific styling */ + +.sig-inline.c-texpr, +.sig-inline.cpp-texpr { + font-family: unset; +} + +.sig.c .k, .sig.c .kt, +.sig.cpp .k, .sig.cpp .kt { + color: #0033B3; +} + +.sig.c .m, +.sig.cpp .m { + color: #1750EB; +} + +.sig.c .s, .sig.c .sc, +.sig.cpp .s, .sig.cpp .sc { + color: #067D17; +} + + +/* -- other body styles ----------------------------------------------------- */ + +ol.arabic { + list-style: decimal; +} + +ol.loweralpha { + list-style: lower-alpha; +} + +ol.upperalpha { + list-style: upper-alpha; +} + +ol.lowerroman { + list-style: lower-roman; +} + +ol.upperroman { + list-style: upper-roman; +} + +:not(li) > ol > li:first-child > :first-child, +:not(li) > ul > li:first-child > :first-child { + margin-top: 0px; +} + +:not(li) > ol > li:last-child > :last-child, +:not(li) > ul > li:last-child > :last-child { + margin-bottom: 0px; +} + +ol.simple ol p, +ol.simple ul p, +ul.simple ol p, +ul.simple ul p { + margin-top: 0; +} + +ol.simple > li:not(:first-child) > p, +ul.simple > li:not(:first-child) > p { + margin-top: 0; +} + +ol.simple p, +ul.simple p { + margin-bottom: 0; +} + +aside.footnote > span, +div.citation > span { + float: left; +} +aside.footnote > span:last-of-type, +div.citation > span:last-of-type { + padding-right: 0.5em; +} +aside.footnote > p { + margin-left: 2em; +} +div.citation > p { + margin-left: 4em; +} +aside.footnote > p:last-of-type, +div.citation > p:last-of-type { + margin-bottom: 0em; +} +aside.footnote > p:last-of-type:after, +div.citation > p:last-of-type:after { + content: ""; + clear: both; +} + +dl.field-list { + display: grid; + grid-template-columns: fit-content(30%) auto; +} + +dl.field-list > dt { + font-weight: bold; + word-break: break-word; + padding-left: 0.5em; + padding-right: 5px; +} + +dl.field-list > dd { + padding-left: 0.5em; + margin-top: 0em; + margin-left: 0em; + margin-bottom: 0em; +} + +dl { + margin-bottom: 15px; +} + +dd > :first-child { + margin-top: 0px; +} + +dd ul, dd table { + margin-bottom: 10px; +} + +dd { + margin-top: 3px; + margin-bottom: 10px; + margin-left: 30px; +} + +.sig dd { + margin-top: 0px; + margin-bottom: 0px; +} + +.sig dl { + margin-top: 0px; + margin-bottom: 0px; +} + +dl > dd:last-child, +dl > dd:last-child > :last-child { + margin-bottom: 0; +} + +dt:target, span.highlighted { + background-color: #fbe54e; +} + +rect.highlighted { + fill: #fbe54e; +} + +dl.glossary dt { + font-weight: bold; + font-size: 1.1em; +} + +.versionmodified { + font-style: italic; +} + +.system-message { + background-color: #fda; + padding: 5px; + border: 3px solid red; +} + +.footnote:target { + background-color: #ffa; +} + +.line-block { + display: block; + margin-top: 1em; + margin-bottom: 1em; +} + +.line-block .line-block { + margin-top: 0; + margin-bottom: 0; + margin-left: 1.5em; +} + +.guilabel, .menuselection { + font-family: sans-serif; +} + +.accelerator { + text-decoration: underline; +} + +.classifier { + font-style: oblique; +} + +.classifier:before { + font-style: normal; + margin: 0 0.5em; + content: ":"; + display: inline-block; +} + +abbr, acronym { + border-bottom: dotted 1px; + cursor: help; +} + +/* -- code displays --------------------------------------------------------- */ + +pre { + overflow: auto; + overflow-y: hidden; /* fixes display issues on Chrome browsers */ +} + +pre, div[class*="highlight-"] { + clear: both; +} + +span.pre { + -moz-hyphens: none; + -ms-hyphens: none; + -webkit-hyphens: none; + hyphens: none; + white-space: nowrap; +} + +div[class*="highlight-"] { + margin: 1em 0; +} + +td.linenos pre { + border: 0; + background-color: transparent; + color: #aaa; +} + +table.highlighttable { + display: block; +} + +table.highlighttable tbody { + display: block; +} + +table.highlighttable tr { + display: flex; +} + +table.highlighttable td { + margin: 0; + padding: 0; +} + +table.highlighttable td.linenos { + padding-right: 0.5em; +} + +table.highlighttable td.code { + flex: 1; + overflow: hidden; +} + +.highlight .hll { + display: block; +} + +div.highlight pre, +table.highlighttable pre { + margin: 0; +} + +div.code-block-caption + div { + margin-top: 0; +} + +div.code-block-caption { + margin-top: 1em; + padding: 2px 5px; + font-size: small; +} + +div.code-block-caption code { + background-color: transparent; +} + +table.highlighttable td.linenos, +span.linenos, +div.highlight span.gp { /* gp: Generic.Prompt */ + user-select: none; + -webkit-user-select: text; /* Safari fallback only */ + -webkit-user-select: none; /* Chrome/Safari */ + -moz-user-select: none; /* Firefox */ + -ms-user-select: none; /* IE10+ */ +} + +div.code-block-caption span.caption-number { + padding: 0.1em 0.3em; + font-style: italic; +} + +div.code-block-caption span.caption-text { +} + +div.literal-block-wrapper { + margin: 1em 0; +} + +code.xref, a code { + background-color: transparent; + font-weight: bold; +} + +h1 code, h2 code, h3 code, h4 code, h5 code, h6 code { + background-color: transparent; +} + +.viewcode-link { + float: right; +} + +.viewcode-back { + float: right; + font-family: sans-serif; +} + +div.viewcode-block:target { + margin: -1px -10px; + padding: 0 10px; +} + +/* -- math display ---------------------------------------------------------- */ + +img.math { + vertical-align: middle; +} + +div.body div.math p { + text-align: center; +} + +span.eqno { + float: right; +} + +span.eqno a.headerlink { + position: absolute; + z-index: 1; +} + +div.math:hover a.headerlink { + visibility: visible; +} + +/* -- printout stylesheet --------------------------------------------------- */ + +@media print { + div.document, + div.documentwrapper, + div.bodywrapper { + margin: 0 !important; + width: 100%; + } + + div.sphinxsidebar, + div.related, + div.footer, + #top-link { + display: none; + } +} \ No newline at end of file diff --git a/_static/check-solid.svg b/_static/check-solid.svg new file mode 100644 index 00000000..92fad4b5 --- /dev/null +++ b/_static/check-solid.svg @@ -0,0 +1,4 @@ + + + + diff --git a/_static/clipboard.min.js b/_static/clipboard.min.js new file mode 100644 index 00000000..54b3c463 --- /dev/null +++ b/_static/clipboard.min.js @@ -0,0 +1,7 @@ +/*! + * clipboard.js v2.0.8 + * https://clipboardjs.com/ + * + * Licensed MIT © Zeno Rocha + */ +!function(t,e){"object"==typeof exports&&"object"==typeof module?module.exports=e():"function"==typeof define&&define.amd?define([],e):"object"==typeof exports?exports.ClipboardJS=e():t.ClipboardJS=e()}(this,function(){return n={686:function(t,e,n){"use strict";n.d(e,{default:function(){return o}});var e=n(279),i=n.n(e),e=n(370),u=n.n(e),e=n(817),c=n.n(e);function a(t){try{return document.execCommand(t)}catch(t){return}}var f=function(t){t=c()(t);return a("cut"),t};var l=function(t){var e,n,o,r=1 + + + + diff --git a/_static/copybutton.css b/_static/copybutton.css new file mode 100644 index 00000000..f1916ec7 --- /dev/null +++ b/_static/copybutton.css @@ -0,0 +1,94 @@ +/* Copy buttons */ +button.copybtn { + position: absolute; + display: flex; + top: .3em; + right: .3em; + width: 1.7em; + height: 1.7em; + opacity: 0; + transition: opacity 0.3s, border .3s, background-color .3s; + user-select: none; + padding: 0; + border: none; + outline: none; + border-radius: 0.4em; + /* The colors that GitHub uses */ + border: #1b1f2426 1px solid; + background-color: #f6f8fa; + color: #57606a; +} + +button.copybtn.success { + border-color: #22863a; + color: #22863a; +} + +button.copybtn svg { + stroke: currentColor; + width: 1.5em; + height: 1.5em; + padding: 0.1em; +} + +div.highlight { + position: relative; +} + +/* Show the copybutton */ +.highlight:hover button.copybtn, button.copybtn.success { + opacity: 1; +} + +.highlight button.copybtn:hover { + background-color: rgb(235, 235, 235); +} + +.highlight button.copybtn:active { + background-color: rgb(187, 187, 187); +} + +/** + * A minimal CSS-only tooltip copied from: + * https://codepen.io/mildrenben/pen/rVBrpK + * + * To use, write HTML like the following: + * + *

Short

+ */ + .o-tooltip--left { + position: relative; + } + + .o-tooltip--left:after { + opacity: 0; + visibility: hidden; + position: absolute; + content: attr(data-tooltip); + padding: .2em; + font-size: .8em; + left: -.2em; + background: grey; + color: white; + white-space: nowrap; + z-index: 2; + border-radius: 2px; + transform: translateX(-102%) translateY(0); + transition: opacity 0.2s cubic-bezier(0.64, 0.09, 0.08, 1), transform 0.2s cubic-bezier(0.64, 0.09, 0.08, 1); +} + +.o-tooltip--left:hover:after { + display: block; + opacity: 1; + visibility: visible; + transform: translateX(-100%) translateY(0); + transition: opacity 0.2s cubic-bezier(0.64, 0.09, 0.08, 1), transform 0.2s cubic-bezier(0.64, 0.09, 0.08, 1); + transition-delay: .5s; +} + +/* By default the copy button shouldn't show up when printing a page */ +@media print { + button.copybtn { + display: none; + } +} diff --git a/_static/copybutton.js b/_static/copybutton.js new file mode 100644 index 00000000..caa31c1e --- /dev/null +++ b/_static/copybutton.js @@ -0,0 +1,248 @@ +// Localization support +const messages = { + 'en': { + 'copy': 'Copy', + 'copy_to_clipboard': 'Copy to clipboard', + 'copy_success': 'Copied!', + 'copy_failure': 'Failed to copy', + }, + 'es' : { + 'copy': 'Copiar', + 'copy_to_clipboard': 'Copiar al portapapeles', + 'copy_success': '¡Copiado!', + 'copy_failure': 'Error al copiar', + }, + 'de' : { + 'copy': 'Kopieren', + 'copy_to_clipboard': 'In die Zwischenablage kopieren', + 'copy_success': 'Kopiert!', + 'copy_failure': 'Fehler beim Kopieren', + }, + 'fr' : { + 'copy': 'Copier', + 'copy_to_clipboard': 'Copier dans le presse-papier', + 'copy_success': 'Copié !', + 'copy_failure': 'Échec de la copie', + }, + 'ru': { + 'copy': 'Скопировать', + 'copy_to_clipboard': 'Скопировать в буфер', + 'copy_success': 'Скопировано!', + 'copy_failure': 'Не удалось скопировать', + }, + 'zh-CN': { + 'copy': '复制', + 'copy_to_clipboard': '复制到剪贴板', + 'copy_success': '复制成功!', + 'copy_failure': '复制失败', + }, + 'it' : { + 'copy': 'Copiare', + 'copy_to_clipboard': 'Copiato negli appunti', + 'copy_success': 'Copiato!', + 'copy_failure': 'Errore durante la copia', + } +} + +let locale = 'en' +if( document.documentElement.lang !== undefined + && messages[document.documentElement.lang] !== undefined ) { + locale = document.documentElement.lang +} + +let doc_url_root = DOCUMENTATION_OPTIONS.URL_ROOT; +if (doc_url_root == '#') { + doc_url_root = ''; +} + +/** + * SVG files for our copy buttons + */ +let iconCheck = ` + ${messages[locale]['copy_success']} + + +` + +// If the user specified their own SVG use that, otherwise use the default +let iconCopy = ``; +if (!iconCopy) { + iconCopy = ` + ${messages[locale]['copy_to_clipboard']} + + + +` +} + +/** + * Set up copy/paste for code blocks + */ + +const runWhenDOMLoaded = cb => { + if (document.readyState != 'loading') { + cb() + } else if (document.addEventListener) { + document.addEventListener('DOMContentLoaded', cb) + } else { + document.attachEvent('onreadystatechange', function() { + if (document.readyState == 'complete') cb() + }) + } +} + +const codeCellId = index => `codecell${index}` + +// Clears selected text since ClipboardJS will select the text when copying +const clearSelection = () => { + if (window.getSelection) { + window.getSelection().removeAllRanges() + } else if (document.selection) { + document.selection.empty() + } +} + +// Changes tooltip text for a moment, then changes it back +// We want the timeout of our `success` class to be a bit shorter than the +// tooltip and icon change, so that we can hide the icon before changing back. +var timeoutIcon = 2000; +var timeoutSuccessClass = 1500; + +const temporarilyChangeTooltip = (el, oldText, newText) => { + el.setAttribute('data-tooltip', newText) + el.classList.add('success') + // Remove success a little bit sooner than we change the tooltip + // So that we can use CSS to hide the copybutton first + setTimeout(() => el.classList.remove('success'), timeoutSuccessClass) + setTimeout(() => el.setAttribute('data-tooltip', oldText), timeoutIcon) +} + +// Changes the copy button icon for two seconds, then changes it back +const temporarilyChangeIcon = (el) => { + el.innerHTML = iconCheck; + setTimeout(() => {el.innerHTML = iconCopy}, timeoutIcon) +} + +const addCopyButtonToCodeCells = () => { + // If ClipboardJS hasn't loaded, wait a bit and try again. This + // happens because we load ClipboardJS asynchronously. + if (window.ClipboardJS === undefined) { + setTimeout(addCopyButtonToCodeCells, 250) + return + } + + // Add copybuttons to all of our code cells + const COPYBUTTON_SELECTOR = 'div.highlight pre'; + const codeCells = document.querySelectorAll(COPYBUTTON_SELECTOR) + codeCells.forEach((codeCell, index) => { + const id = codeCellId(index) + codeCell.setAttribute('id', id) + + const clipboardButton = id => + `` + codeCell.insertAdjacentHTML('afterend', clipboardButton(id)) + }) + +function escapeRegExp(string) { + return string.replace(/[.*+?^${}()|[\]\\]/g, '\\$&'); // $& means the whole matched string +} + +/** + * Removes excluded text from a Node. + * + * @param {Node} target Node to filter. + * @param {string} exclude CSS selector of nodes to exclude. + * @returns {DOMString} Text from `target` with text removed. + */ +function filterText(target, exclude) { + const clone = target.cloneNode(true); // clone as to not modify the live DOM + if (exclude) { + // remove excluded nodes + clone.querySelectorAll(exclude).forEach(node => node.remove()); + } + return clone.innerText; +} + +// Callback when a copy button is clicked. Will be passed the node that was clicked +// should then grab the text and replace pieces of text that shouldn't be used in output +function formatCopyText(textContent, copybuttonPromptText, isRegexp = false, onlyCopyPromptLines = true, removePrompts = true, copyEmptyLines = true, lineContinuationChar = "", hereDocDelim = "") { + var regexp; + var match; + + // Do we check for line continuation characters and "HERE-documents"? + var useLineCont = !!lineContinuationChar + var useHereDoc = !!hereDocDelim + + // create regexp to capture prompt and remaining line + if (isRegexp) { + regexp = new RegExp('^(' + copybuttonPromptText + ')(.*)') + } else { + regexp = new RegExp('^(' + escapeRegExp(copybuttonPromptText) + ')(.*)') + } + + const outputLines = []; + var promptFound = false; + var gotLineCont = false; + var gotHereDoc = false; + const lineGotPrompt = []; + for (const line of textContent.split('\n')) { + match = line.match(regexp) + if (match || gotLineCont || gotHereDoc) { + promptFound = regexp.test(line) + lineGotPrompt.push(promptFound) + if (removePrompts && promptFound) { + outputLines.push(match[2]) + } else { + outputLines.push(line) + } + gotLineCont = line.endsWith(lineContinuationChar) & useLineCont + if (line.includes(hereDocDelim) & useHereDoc) + gotHereDoc = !gotHereDoc + } else if (!onlyCopyPromptLines) { + outputLines.push(line) + } else if (copyEmptyLines && line.trim() === '') { + outputLines.push(line) + } + } + + // If no lines with the prompt were found then just use original lines + if (lineGotPrompt.some(v => v === true)) { + textContent = outputLines.join('\n'); + } + + // Remove a trailing newline to avoid auto-running when pasting + if (textContent.endsWith("\n")) { + textContent = textContent.slice(0, -1) + } + return textContent +} + + +var copyTargetText = (trigger) => { + var target = document.querySelector(trigger.attributes['data-clipboard-target'].value); + + // get filtered text + let exclude = '.linenos'; + + let text = filterText(target, exclude); + return formatCopyText(text, '^\\$ ', true, true, true, true, '', '') +} + + // Initialize with a callback so we can modify the text before copy + const clipboard = new ClipboardJS('.copybtn', {text: copyTargetText}) + + // Update UI with error/success messages + clipboard.on('success', event => { + clearSelection() + temporarilyChangeTooltip(event.trigger, messages[locale]['copy'], messages[locale]['copy_success']) + temporarilyChangeIcon(event.trigger) + }) + + clipboard.on('error', event => { + temporarilyChangeTooltip(event.trigger, messages[locale]['copy'], messages[locale]['copy_failure']) + }) +} + +runWhenDOMLoaded(addCopyButtonToCodeCells) \ No newline at end of file diff --git a/_static/copybutton_funcs.js b/_static/copybutton_funcs.js new file mode 100644 index 00000000..dbe1aaad --- /dev/null +++ b/_static/copybutton_funcs.js @@ -0,0 +1,73 @@ +function escapeRegExp(string) { + return string.replace(/[.*+?^${}()|[\]\\]/g, '\\$&'); // $& means the whole matched string +} + +/** + * Removes excluded text from a Node. + * + * @param {Node} target Node to filter. + * @param {string} exclude CSS selector of nodes to exclude. + * @returns {DOMString} Text from `target` with text removed. + */ +export function filterText(target, exclude) { + const clone = target.cloneNode(true); // clone as to not modify the live DOM + if (exclude) { + // remove excluded nodes + clone.querySelectorAll(exclude).forEach(node => node.remove()); + } + return clone.innerText; +} + +// Callback when a copy button is clicked. Will be passed the node that was clicked +// should then grab the text and replace pieces of text that shouldn't be used in output +export function formatCopyText(textContent, copybuttonPromptText, isRegexp = false, onlyCopyPromptLines = true, removePrompts = true, copyEmptyLines = true, lineContinuationChar = "", hereDocDelim = "") { + var regexp; + var match; + + // Do we check for line continuation characters and "HERE-documents"? + var useLineCont = !!lineContinuationChar + var useHereDoc = !!hereDocDelim + + // create regexp to capture prompt and remaining line + if (isRegexp) { + regexp = new RegExp('^(' + copybuttonPromptText + ')(.*)') + } else { + regexp = new RegExp('^(' + escapeRegExp(copybuttonPromptText) + ')(.*)') + } + + const outputLines = []; + var promptFound = false; + var gotLineCont = false; + var gotHereDoc = false; + const lineGotPrompt = []; + for (const line of textContent.split('\n')) { + match = line.match(regexp) + if (match || gotLineCont || gotHereDoc) { + 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don't access this so that the functions + // can safely bound to a different name (_ = Documentation.gettext) + gettext: (string) => { + const translated = Documentation.TRANSLATIONS[string]; + switch (typeof translated) { + case "undefined": + return string; // no translation + case "string": + return translated; // translation exists + default: + return translated[0]; // (singular, plural) translation tuple exists + } + }, + + ngettext: (singular, plural, n) => { + const translated = Documentation.TRANSLATIONS[singular]; + if (typeof translated !== "undefined") + return translated[Documentation.PLURAL_EXPR(n)]; + return n === 1 ? singular : plural; + }, + + addTranslations: (catalog) => { + Object.assign(Documentation.TRANSLATIONS, catalog.messages); + Documentation.PLURAL_EXPR = new Function( + "n", + `return (${catalog.plural_expr})`, + ); + Documentation.LOCALE = catalog.locale; + }, + + /** + * helper function to focus on search bar + */ + focusSearchBar: () => { + document.querySelectorAll("input[name=q]")[0]?.focus(); + }, + + /** + * Initialise the domain index toggle buttons + */ + initDomainIndexTable: () => { + const toggler = (el) => { + const idNumber = el.id.substr(7); + const toggledRows = document.querySelectorAll(`tr.cg-${idNumber}`); + if (el.src.substr(-9) === "minus.png") { + el.src = `${el.src.substr(0, el.src.length - 9)}plus.png`; + toggledRows.forEach((el) => (el.style.display = "none")); + } else { + el.src = `${el.src.substr(0, el.src.length - 8)}minus.png`; + toggledRows.forEach((el) => (el.style.display = "")); + } + }; + + const togglerElements = document.querySelectorAll("img.toggler"); + togglerElements.forEach((el) => + el.addEventListener("click", (event) => toggler(event.currentTarget)), + ); + togglerElements.forEach((el) => (el.style.display = "")); + if (DOCUMENTATION_OPTIONS.COLLAPSE_INDEX) togglerElements.forEach(toggler); + }, + + initOnKeyListeners: () => { + // only install a listener if it is really needed + if ( + !DOCUMENTATION_OPTIONS.NAVIGATION_WITH_KEYS + && !DOCUMENTATION_OPTIONS.ENABLE_SEARCH_SHORTCUTS + ) + return; + + document.addEventListener("keydown", (event) => { + // bail for input elements + if (BLACKLISTED_KEY_CONTROL_ELEMENTS.has(document.activeElement.tagName)) + return; + // bail with special keys + if (event.altKey || event.ctrlKey || event.metaKey) return; + + if (!event.shiftKey) { + switch (event.key) { + case "ArrowLeft": + if (!DOCUMENTATION_OPTIONS.NAVIGATION_WITH_KEYS) break; + + const prevLink = document.querySelector('link[rel="prev"]'); + if (prevLink && prevLink.href) { + window.location.href = prevLink.href; + event.preventDefault(); + } + break; + case "ArrowRight": + if (!DOCUMENTATION_OPTIONS.NAVIGATION_WITH_KEYS) break; + + const nextLink = document.querySelector('link[rel="next"]'); + if (nextLink && nextLink.href) { + window.location.href = nextLink.href; + event.preventDefault(); + } + break; + } + } + + // some keyboard layouts may need Shift to get / + switch (event.key) { + case "/": + if (!DOCUMENTATION_OPTIONS.ENABLE_SEARCH_SHORTCUTS) break; + Documentation.focusSearchBar(); + event.preventDefault(); + } + }); + }, +}; + +// quick alias for translations +const _ = Documentation.gettext; + +_ready(Documentation.init); diff --git a/_static/documentation_options.js b/_static/documentation_options.js new file mode 100644 index 00000000..1f706aa4 --- /dev/null +++ b/_static/documentation_options.js @@ -0,0 +1,13 @@ +const DOCUMENTATION_OPTIONS = { + VERSION: '0.0.1', + LANGUAGE: 'en', + COLLAPSE_INDEX: false, + BUILDER: 'html', + FILE_SUFFIX: '.html', + LINK_SUFFIX: '.html', + HAS_SOURCE: true, + SOURCELINK_SUFFIX: '.txt', + NAVIGATION_WITH_KEYS: true, + SHOW_SEARCH_SUMMARY: true, + ENABLE_SEARCH_SHORTCUTS: true, +}; \ No newline at end of file diff --git a/_static/english-stemmer.js b/_static/english-stemmer.js new file mode 100644 index 00000000..056760ee --- /dev/null +++ b/_static/english-stemmer.js @@ -0,0 +1,1066 @@ +// Generated from english.sbl by Snowball 3.0.1 - https://snowballstem.org/ + +/**@constructor*/ +var EnglishStemmer = function() { + var base = new BaseStemmer(); + + /** @const */ var a_0 = [ + ["arsen", -1, -1], + ["commun", -1, -1], + ["emerg", -1, -1], + ["gener", -1, -1], + ["later", -1, -1], + ["organ", -1, -1], + ["past", -1, -1], + ["univers", -1, -1] + ]; + + /** @const */ var a_1 = [ + ["'", -1, 1], + ["'s'", 0, 1], + ["'s", -1, 1] + ]; + + /** @const */ var a_2 = [ + ["ied", -1, 2], + ["s", -1, 3], + ["ies", 1, 2], + ["sses", 1, 1], + ["ss", 1, -1], + ["us", 1, -1] + ]; + + /** @const */ var a_3 = [ + ["succ", -1, 1], + ["proc", -1, 1], + ["exc", -1, 1] + ]; + + /** @const */ var a_4 = [ + ["even", -1, 2], + ["cann", -1, 2], + ["inn", -1, 2], + ["earr", -1, 2], + ["herr", -1, 2], + ["out", -1, 2], + ["y", -1, 1] + ]; + + /** @const */ var a_5 = [ + ["", -1, -1], + ["ed", 0, 2], + ["eed", 1, 1], + ["ing", 0, 3], + ["edly", 0, 2], + ["eedly", 4, 1], + ["ingly", 0, 2] + ]; + + /** @const */ var a_6 = [ + ["", -1, 3], + ["bb", 0, 2], + ["dd", 0, 2], + ["ff", 0, 2], + ["gg", 0, 2], + ["bl", 0, 1], + ["mm", 0, 2], + ["nn", 0, 2], + ["pp", 0, 2], + ["rr", 0, 2], + ["at", 0, 1], + ["tt", 0, 2], + ["iz", 0, 1] + ]; + + /** @const */ var a_7 = [ + ["anci", -1, 3], + ["enci", -1, 2], + ["ogi", -1, 14], + ["li", -1, 16], + ["bli", 3, 12], + ["abli", 4, 4], + ["alli", 3, 8], + ["fulli", 3, 9], + ["lessli", 3, 15], + ["ousli", 3, 10], + ["entli", 3, 5], + ["aliti", -1, 8], + ["biliti", -1, 12], + ["iviti", -1, 11], + ["tional", -1, 1], + ["ational", 14, 7], + ["alism", -1, 8], + ["ation", -1, 7], + ["ization", 17, 6], + ["izer", -1, 6], + ["ator", -1, 7], + ["iveness", -1, 11], + ["fulness", -1, 9], + ["ousness", -1, 10], + ["ogist", -1, 13] + ]; + + /** @const */ var a_8 = [ + ["icate", -1, 4], + ["ative", -1, 6], + ["alize", -1, 3], + ["iciti", -1, 4], + ["ical", -1, 4], + ["tional", -1, 1], + ["ational", 5, 2], + ["ful", -1, 5], + ["ness", -1, 5] + ]; + + /** @const */ var a_9 = [ + ["ic", -1, 1], + ["ance", -1, 1], + ["ence", -1, 1], + ["able", -1, 1], + ["ible", -1, 1], + ["ate", -1, 1], + ["ive", -1, 1], + ["ize", -1, 1], + ["iti", -1, 1], + ["al", -1, 1], + ["ism", -1, 1], + ["ion", -1, 2], + ["er", -1, 1], + ["ous", -1, 1], + ["ant", -1, 1], + ["ent", -1, 1], + ["ment", 15, 1], + ["ement", 16, 1] + ]; + + /** @const */ var a_10 = [ + ["e", -1, 1], + ["l", -1, 2] + ]; + + /** @const */ var a_11 = [ + ["andes", -1, -1], + ["atlas", -1, -1], + ["bias", -1, -1], + ["cosmos", -1, -1], + ["early", -1, 5], + ["gently", -1, 3], + ["howe", -1, -1], + ["idly", -1, 2], + ["news", -1, -1], + ["only", -1, 6], + ["singly", -1, 7], + ["skies", -1, 1], + ["sky", -1, -1], + ["ugly", -1, 4] + ]; + + /** @const */ var /** Array */ g_aeo = [17, 64]; + + /** @const */ var /** Array */ g_v = [17, 65, 16, 1]; + + /** @const */ var /** Array */ g_v_WXY = [1, 17, 65, 208, 1]; + + /** @const */ var /** Array */ g_valid_LI = [55, 141, 2]; + + var /** boolean */ B_Y_found = false; + var /** number */ I_p2 = 0; + var /** number */ I_p1 = 0; + + + /** @return {boolean} */ + function r_prelude() { + B_Y_found = false; + /** @const */ var /** number */ v_1 = base.cursor; + lab0: { + base.bra = base.cursor; + if (!(base.eq_s("'"))) + { + break lab0; + } + base.ket = base.cursor; + if (!base.slice_del()) + { + return false; + } + } + base.cursor = v_1; + /** @const */ var /** number */ v_2 = base.cursor; + lab1: { + base.bra = base.cursor; + if (!(base.eq_s("y"))) + { + break lab1; + } + base.ket = base.cursor; + if (!base.slice_from("Y")) + { + return false; + } + B_Y_found = true; + } + base.cursor = v_2; + /** @const */ var /** number */ v_3 = base.cursor; + lab2: { + while(true) + { + /** @const */ var /** number */ v_4 = base.cursor; + lab3: { + golab4: while(true) + { + /** @const */ var /** number */ v_5 = base.cursor; + lab5: { + if (!(base.in_grouping(g_v, 97, 121))) + { + break lab5; + } + base.bra = base.cursor; + if (!(base.eq_s("y"))) + { + break lab5; + } + base.ket = base.cursor; + base.cursor = v_5; + break golab4; + } + base.cursor = v_5; + if (base.cursor >= base.limit) + { + break lab3; + } + base.cursor++; + } + if (!base.slice_from("Y")) + { + return false; + } + B_Y_found = true; + continue; + } + base.cursor = v_4; + break; + } + } + base.cursor = v_3; + return true; + }; + + /** @return {boolean} */ + function r_mark_regions() { + I_p1 = base.limit; + I_p2 = base.limit; + /** @const */ var /** number */ v_1 = base.cursor; + lab0: { + lab1: { + /** @const */ var /** number */ v_2 = base.cursor; + lab2: { + if (base.find_among(a_0) == 0) + { + break lab2; + } + break lab1; + } + base.cursor = v_2; + if (!base.go_out_grouping(g_v, 97, 121)) + { + break lab0; + } + base.cursor++; + if (!base.go_in_grouping(g_v, 97, 121)) + { + break lab0; + } + base.cursor++; + } + I_p1 = base.cursor; + if (!base.go_out_grouping(g_v, 97, 121)) + { + break lab0; + } + base.cursor++; + if (!base.go_in_grouping(g_v, 97, 121)) + { + break lab0; + } + base.cursor++; + I_p2 = base.cursor; + } + base.cursor = v_1; + return true; + }; + + /** @return {boolean} */ + function r_shortv() { + lab0: { + /** @const */ var /** number */ v_1 = base.limit - base.cursor; + lab1: { + if (!(base.out_grouping_b(g_v_WXY, 89, 121))) + { + break lab1; + } + if (!(base.in_grouping_b(g_v, 97, 121))) + { + break lab1; + } + if (!(base.out_grouping_b(g_v, 97, 121))) + { + break lab1; + } + break lab0; + } + base.cursor = base.limit - v_1; + lab2: { + if (!(base.out_grouping_b(g_v, 97, 121))) + { + break lab2; + } + if (!(base.in_grouping_b(g_v, 97, 121))) + { + break lab2; + } + if (base.cursor > base.limit_backward) + { + break lab2; + } + break lab0; + } + base.cursor = base.limit - v_1; + if (!(base.eq_s_b("past"))) + { + return false; + } + } + return true; + }; + + /** @return {boolean} */ + function r_R1() { + return I_p1 <= base.cursor; + }; + + /** @return {boolean} */ + function r_R2() { + return I_p2 <= base.cursor; + }; + + /** @return {boolean} */ + function r_Step_1a() { + var /** number */ among_var; + /** @const */ var /** number */ v_1 = base.limit - base.cursor; + lab0: { + base.ket = base.cursor; + if (base.find_among_b(a_1) == 0) + { + base.cursor = base.limit - v_1; + break lab0; + } + base.bra = base.cursor; + if (!base.slice_del()) + { + return false; + } + } + base.ket = base.cursor; + among_var = base.find_among_b(a_2); + if (among_var == 0) + { + return false; + } + base.bra = base.cursor; + switch (among_var) { + case 1: + if (!base.slice_from("ss")) + { + return false; + } + break; + case 2: + lab1: { + /** @const */ var /** number */ v_2 = base.limit - base.cursor; + lab2: { + { + /** @const */ var /** number */ c1 = base.cursor - 2; + if (c1 < base.limit_backward) + { + break lab2; + } + base.cursor = c1; + } + if (!base.slice_from("i")) + { + return false; + } + break lab1; + } + base.cursor = base.limit - v_2; + if (!base.slice_from("ie")) + { + return false; + } + } + break; + case 3: + if (base.cursor <= base.limit_backward) + { + return false; + } + base.cursor--; + if (!base.go_out_grouping_b(g_v, 97, 121)) + { + return false; + } + base.cursor--; + if (!base.slice_del()) + { + return false; + } + break; + } + return true; + }; + + /** @return {boolean} */ + function r_Step_1b() { + var /** number */ among_var; + base.ket = base.cursor; + among_var = base.find_among_b(a_5); + base.bra = base.cursor; + lab0: { + /** @const */ var /** number */ v_1 = base.limit - base.cursor; + lab1: { + switch (among_var) { + case 1: + /** @const */ var /** number */ v_2 = base.limit - base.cursor; + lab2: { + lab3: { + /** @const */ var /** number */ v_3 = base.limit - base.cursor; + lab4: { + if (base.find_among_b(a_3) == 0) + { + break lab4; + } + if (base.cursor > base.limit_backward) + { + break lab4; + } + break lab3; + } + base.cursor = base.limit - v_3; + if (!r_R1()) + { + break lab2; + } + if (!base.slice_from("ee")) + { + return false; + } + } + } + base.cursor = base.limit - v_2; + break; + case 2: + break lab1; + case 3: + among_var = base.find_among_b(a_4); + if (among_var == 0) + { + break lab1; + } + switch (among_var) { + case 1: + /** @const */ var /** number */ v_4 = base.limit - base.cursor; + if (!(base.out_grouping_b(g_v, 97, 121))) + { + break lab1; + } + if (base.cursor > base.limit_backward) + { + break lab1; + } + base.cursor = base.limit - v_4; + base.bra = base.cursor; + if (!base.slice_from("ie")) + { + return false; + } + break; + case 2: + if (base.cursor > base.limit_backward) + { + break lab1; + } + break; + } + break; + } + break lab0; + } + base.cursor = base.limit - v_1; + /** @const */ var /** number */ v_5 = base.limit - base.cursor; + if (!base.go_out_grouping_b(g_v, 97, 121)) + { + return false; + } + base.cursor--; + base.cursor = base.limit - v_5; + if (!base.slice_del()) + { + return false; + } + base.ket = base.cursor; + base.bra = base.cursor; + /** @const */ var /** number */ v_6 = base.limit - base.cursor; + among_var = base.find_among_b(a_6); + switch (among_var) { + case 1: + if (!base.slice_from("e")) + { + return false; + } + return false; + case 2: + { + /** @const */ var /** number */ v_7 = base.limit - base.cursor; + lab5: { + if (!(base.in_grouping_b(g_aeo, 97, 111))) + { + break lab5; + } + if (base.cursor > base.limit_backward) + { + break lab5; + } + return false; + } + base.cursor = base.limit - v_7; + } + break; + case 3: + if (base.cursor != I_p1) + { + return false; + } + /** @const */ var /** number */ v_8 = base.limit - base.cursor; + if (!r_shortv()) + { + return false; + } + base.cursor = base.limit - v_8; + if (!base.slice_from("e")) + { + return false; + } + return false; + } + base.cursor = base.limit - v_6; + base.ket = base.cursor; + if (base.cursor <= base.limit_backward) + { + return false; + } + base.cursor--; + base.bra = base.cursor; + if (!base.slice_del()) + { + return false; + } + } + return true; + }; + + /** @return {boolean} */ + function r_Step_1c() { + base.ket = base.cursor; + lab0: { + /** @const */ var /** number */ v_1 = base.limit - base.cursor; + lab1: { + if (!(base.eq_s_b("y"))) + { + break lab1; + } + break lab0; + } + base.cursor = base.limit - v_1; + if (!(base.eq_s_b("Y"))) + { + return false; + } + } + base.bra = base.cursor; + if (!(base.out_grouping_b(g_v, 97, 121))) + { + return false; + } + lab2: { + if (base.cursor > base.limit_backward) + { + break lab2; + } + return false; + } + if (!base.slice_from("i")) + { + return false; + } + return true; + }; + + /** @return {boolean} */ + function r_Step_2() { + var /** number */ among_var; + base.ket = base.cursor; + among_var = base.find_among_b(a_7); + if (among_var == 0) + { + return false; + } + base.bra = base.cursor; + if (!r_R1()) + { + return false; + } + switch (among_var) { + case 1: + if (!base.slice_from("tion")) + { + return false; + } + break; + case 2: + if (!base.slice_from("ence")) + { + return false; + } + break; + case 3: + if (!base.slice_from("ance")) + { + return false; + } + break; + case 4: + if (!base.slice_from("able")) + { + return false; + } + break; + case 5: + if (!base.slice_from("ent")) + { + return false; + } + break; + case 6: + if (!base.slice_from("ize")) + { + return false; + } + break; + case 7: + if (!base.slice_from("ate")) + { + return false; + } + break; + case 8: + if (!base.slice_from("al")) + { + return false; + } + break; + case 9: + if (!base.slice_from("ful")) + { + return false; + } + break; + case 10: + if (!base.slice_from("ous")) + { + return false; + } + break; + case 11: + if (!base.slice_from("ive")) + { + return false; + } + break; + case 12: + if (!base.slice_from("ble")) + { + return false; + } + break; + case 13: + if (!base.slice_from("og")) + { + return false; + } + break; + case 14: + if (!(base.eq_s_b("l"))) + { + return false; + } + if (!base.slice_from("og")) + { + return false; + } + break; + case 15: + if (!base.slice_from("less")) + { + return false; + } + break; + case 16: + if (!(base.in_grouping_b(g_valid_LI, 99, 116))) + { + return false; + } + if (!base.slice_del()) + { + return false; + } + break; + } + return true; + }; + + /** @return {boolean} */ + function r_Step_3() { + var /** number */ among_var; + base.ket = base.cursor; + among_var = base.find_among_b(a_8); + if (among_var == 0) + { + return false; + } + base.bra = base.cursor; + if (!r_R1()) + { + return false; + } + switch (among_var) { + case 1: + if (!base.slice_from("tion")) + { + return false; + } + break; + case 2: + if (!base.slice_from("ate")) + { + return false; + } + break; + case 3: + if (!base.slice_from("al")) + { + return false; + } + break; + case 4: + if (!base.slice_from("ic")) + { + return false; + } + break; + case 5: + if (!base.slice_del()) + { + return false; + } + break; + case 6: + if (!r_R2()) + { + return false; + } + if (!base.slice_del()) + { + return false; + } + break; + } + return true; + }; + + /** @return {boolean} */ + function r_Step_4() { + var /** number */ among_var; + base.ket = base.cursor; + among_var = base.find_among_b(a_9); + if (among_var == 0) + { + return false; + } + base.bra = base.cursor; + if (!r_R2()) + { + return false; + } + switch (among_var) { + case 1: + if (!base.slice_del()) + { + return false; + } + break; + case 2: + lab0: { + /** @const */ var /** number */ v_1 = base.limit - base.cursor; + lab1: { + if (!(base.eq_s_b("s"))) + { + break lab1; + } + break lab0; + } + base.cursor = base.limit - v_1; + if (!(base.eq_s_b("t"))) + { + return false; + } + } + if (!base.slice_del()) + { + return false; + } + break; + } + return true; + }; + + /** @return {boolean} */ + function r_Step_5() { + var /** number */ among_var; + base.ket = base.cursor; + among_var = base.find_among_b(a_10); + if (among_var == 0) + { + return false; + } + base.bra = base.cursor; + switch (among_var) { + case 1: + lab0: { + lab1: { + if (!r_R2()) + { + break lab1; + } + break lab0; + } + if (!r_R1()) + { + return false; + } + { + /** @const */ var /** number */ v_1 = base.limit - base.cursor; + lab2: { + if (!r_shortv()) + { + break lab2; + } + return false; + } + base.cursor = base.limit - v_1; + } + } + if (!base.slice_del()) + { + return false; + } + break; + case 2: + if (!r_R2()) + { + return false; + } + if (!(base.eq_s_b("l"))) + { + return false; + } + if (!base.slice_del()) + { + return false; + } + break; + } + return true; + }; + + /** @return {boolean} */ + function r_exception1() { + var /** number */ among_var; + base.bra = base.cursor; + among_var = base.find_among(a_11); + if (among_var == 0) + { + return false; + } + base.ket = base.cursor; + if (base.cursor < base.limit) + { + return false; + } + switch (among_var) { + case 1: + if (!base.slice_from("sky")) + { + return false; + } + break; + case 2: + if (!base.slice_from("idl")) + { + return false; + } + break; + case 3: + if (!base.slice_from("gentl")) + { + return false; + } + break; + case 4: + if (!base.slice_from("ugli")) + { + return false; + } + break; + case 5: + if (!base.slice_from("earli")) + { + return false; + } + break; + case 6: + if (!base.slice_from("onli")) + { + return false; + } + break; + case 7: + if (!base.slice_from("singl")) + { + return false; + } + break; + } + return true; + }; + + /** @return {boolean} */ + function r_postlude() { + if (!B_Y_found) + { + return false; + } + while(true) + { + /** @const */ var /** number */ v_1 = base.cursor; + lab0: { + golab1: while(true) + { + /** @const */ var /** number */ v_2 = base.cursor; + lab2: { + base.bra = base.cursor; + if (!(base.eq_s("Y"))) + { + break lab2; + } + base.ket = base.cursor; + base.cursor = v_2; + break golab1; + } + base.cursor = v_2; + if (base.cursor >= base.limit) + { + break lab0; + } + base.cursor++; + } + if (!base.slice_from("y")) + { + return false; + } + continue; + } + base.cursor = v_1; + break; + } + return true; + }; + + this.stem = /** @return {boolean} */ function() { + lab0: { + /** @const */ var /** number */ v_1 = base.cursor; + lab1: { + if (!r_exception1()) + { + break lab1; + } + break lab0; + } + base.cursor = v_1; + lab2: { + { + /** @const */ var /** number */ v_2 = base.cursor; + lab3: { + { + /** @const */ var /** number */ c1 = base.cursor + 3; + if (c1 > base.limit) + { + break lab3; + } + base.cursor = c1; + } + break lab2; + } + base.cursor = v_2; + } + break lab0; + } + base.cursor = v_1; + r_prelude(); + r_mark_regions(); + base.limit_backward = base.cursor; base.cursor = base.limit; + /** @const */ var /** number */ v_3 = base.limit - base.cursor; + r_Step_1a(); + base.cursor = base.limit - v_3; + /** @const */ var /** number */ v_4 = base.limit - base.cursor; + r_Step_1b(); + base.cursor = base.limit - v_4; + /** @const */ var /** number */ v_5 = base.limit - base.cursor; + r_Step_1c(); + base.cursor = base.limit - v_5; + /** @const */ var /** number */ v_6 = base.limit - base.cursor; + r_Step_2(); + base.cursor = base.limit - v_6; + /** @const */ var /** number */ v_7 = base.limit - base.cursor; + r_Step_3(); + base.cursor = base.limit - v_7; + /** @const */ var /** number */ v_8 = base.limit - base.cursor; + r_Step_4(); + base.cursor = base.limit - v_8; + /** @const */ var /** number */ v_9 = base.limit - base.cursor; + r_Step_5(); + base.cursor = base.limit - v_9; + base.cursor = base.limit_backward; + /** @const */ var /** number */ v_10 = base.cursor; + r_postlude(); + base.cursor = v_10; + } + return true; + }; + + /**@return{string}*/ + this['stemWord'] = function(/**string*/word) { + base.setCurrent(word); + this.stem(); + return base.getCurrent(); + }; +}; diff --git a/_static/file.png b/_static/file.png new file mode 100644 index 00000000..a858a410 Binary files /dev/null and b/_static/file.png differ diff --git a/_static/fonts/Lato/lato-bold.eot b/_static/fonts/Lato/lato-bold.eot new file mode 100644 index 00000000..3361183a Binary files /dev/null and b/_static/fonts/Lato/lato-bold.eot differ diff --git a/_static/fonts/Lato/lato-bold.ttf 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https://developer.mozilla.org/en-US/docs/Web/JavaScript/Guide/Regular_Expressions#escaping + */ +const _escapeRegExp = (string) => + string.replace(/[.*+\-?^${}()|[\]\\]/g, "\\$&"); // $& means the whole matched string + +const _escapeHTML = (text) => { + return text + .replaceAll("&", "&") + .replaceAll("<", "<") + .replaceAll(">", ">") + .replaceAll('"', """) + .replaceAll("'", "'"); +}; + +const _displayItem = (item, searchTerms, highlightTerms) => { + const docBuilder = DOCUMENTATION_OPTIONS.BUILDER; + const docFileSuffix = DOCUMENTATION_OPTIONS.FILE_SUFFIX; + const docLinkSuffix = DOCUMENTATION_OPTIONS.LINK_SUFFIX; + const showSearchSummary = DOCUMENTATION_OPTIONS.SHOW_SEARCH_SUMMARY; + const contentRoot = document.documentElement.dataset.content_root; + + const [docName, title, anchor, descr, score, _filename, kind] = item; + + let listItem = document.createElement("li"); + // Add a class representing the item's type: + // can be used by a theme's CSS selector for styling + // See SearchResultKind for the class names. + listItem.classList.add(`kind-${kind}`); + let requestUrl; + let linkUrl; + if (docBuilder === "dirhtml") { + // dirhtml builder + let dirname = docName + "/"; + if (dirname.match(/\/index\/$/)) + dirname = dirname.substring(0, dirname.length - 6); + else if (dirname === "index/") dirname = ""; + requestUrl = contentRoot + dirname; + linkUrl = requestUrl; + } else { + // normal html builders + requestUrl = contentRoot + docName + docFileSuffix; + linkUrl = docName + docLinkSuffix; + } + let linkEl = listItem.appendChild(document.createElement("a")); + linkEl.href = linkUrl + anchor; + linkEl.dataset.score = score; + linkEl.innerHTML = _escapeHTML(title); + if (descr) { + listItem.appendChild(document.createElement("span")).innerHTML = + ` (${_escapeHTML(descr)})`; + // highlight search terms in the description + if (SPHINX_HIGHLIGHT_ENABLED) + // SPHINX_HIGHLIGHT_ENABLED is set in sphinx_highlight.js + highlightTerms.forEach((term) => + _highlightText(listItem, term, "highlighted"), + ); + } else if (showSearchSummary) + fetch(requestUrl) + .then((responseData) => responseData.text()) + .then((data) => { + if (data) + listItem.appendChild( + Search.makeSearchSummary(data, searchTerms, anchor), + ); + // highlight search terms in the summary + if (SPHINX_HIGHLIGHT_ENABLED) + // SPHINX_HIGHLIGHT_ENABLED is set in sphinx_highlight.js + highlightTerms.forEach((term) => + _highlightText(listItem, term, "highlighted"), + ); + }); + Search.output.appendChild(listItem); +}; +const _finishSearch = (resultCount) => { + Search.stopPulse(); + Search.title.innerText = _("Search Results"); + if (!resultCount) + Search.status.innerText = Documentation.gettext( + "Your search did not match any documents. Please make sure that all words are spelled correctly and that you've selected enough categories.", + ); + else + Search.status.innerText = Documentation.ngettext( + "Search finished, found one page matching the search query.", + "Search finished, found ${resultCount} pages matching the search query.", + resultCount, + ).replace("${resultCount}", resultCount); +}; +const _displayNextItem = ( + results, + resultCount, + searchTerms, + highlightTerms, +) => { + // results left, load the summary and display it + // this is intended to be dynamic (don't sub resultsCount) + if (results.length) { + _displayItem(results.pop(), searchTerms, highlightTerms); + setTimeout( + () => _displayNextItem(results, resultCount, searchTerms, highlightTerms), + 5, + ); + } + // search finished, update title and status message + else _finishSearch(resultCount); +}; +// Helper function used by query() to order search results. +// Each input is an array of [docname, title, anchor, descr, score, filename, kind]. +// Order the results by score (in opposite order of appearance, since the +// `_displayNextItem` function uses pop() to retrieve items) and then alphabetically. +const _orderResultsByScoreThenName = (a, b) => { + const leftScore = a[4]; + const rightScore = b[4]; + if (leftScore === rightScore) { + // same score: sort alphabetically + const leftTitle = a[1].toLowerCase(); + const rightTitle = b[1].toLowerCase(); + if (leftTitle === rightTitle) return 0; + return leftTitle > rightTitle ? -1 : 1; // inverted is intentional + } + return leftScore > rightScore ? 1 : -1; +}; + +/** + * Default splitQuery function. Can be overridden in ``sphinx.search`` with a + * custom function per language. + * + * The regular expression works by splitting the string on consecutive characters + * that are not Unicode letters, numbers, underscores, or emoji characters. + * This is the same as ``\W+`` in Python, preserving the surrogate pair area. + */ +if (typeof splitQuery === "undefined") { + var splitQuery = (query) => + query + .split(/[^\p{Letter}\p{Number}_\p{Emoji_Presentation}]+/gu) + .filter((term) => term); // remove remaining empty strings +} + +/** + * Search Module + */ +const Search = { + _index: null, + _queued_query: null, + _pulse_status: -1, + + htmlToText: (htmlString, anchor) => { + const htmlElement = new DOMParser().parseFromString( + htmlString, + "text/html", + ); + for (const removalQuery of [".headerlink", "script", "style"]) { + htmlElement.querySelectorAll(removalQuery).forEach((el) => { + el.remove(); + }); + } + if (anchor) { + const anchorContent = htmlElement.querySelector( + `[role="main"] ${anchor}`, + ); + if (anchorContent) return anchorContent.textContent; + + console.warn( + `Anchored content block not found. Sphinx search tries to obtain it via DOM query '[role=main] ${anchor}'. Check your theme or template.`, + ); + } + + // if anchor not specified or not found, fall back to main content + const docContent = htmlElement.querySelector('[role="main"]'); + if (docContent) return docContent.textContent; + + console.warn( + "Content block not found. Sphinx search tries to obtain it via DOM query '[role=main]'. Check your theme or template.", + ); + return ""; + }, + + init: () => { + const query = new URLSearchParams(window.location.search).get("q"); + document + .querySelectorAll('input[name="q"]') + .forEach((el) => (el.value = query)); + if (query) Search.performSearch(query); + }, + + loadIndex: (url) => + (document.body.appendChild(document.createElement("script")).src = url), + + setIndex: (index) => { + Search._index = index; + if (Search._queued_query !== null) { + const query = Search._queued_query; + Search._queued_query = null; + Search.query(query); + } + }, + + hasIndex: () => Search._index !== null, + + deferQuery: (query) => (Search._queued_query = query), + + stopPulse: () => (Search._pulse_status = -1), + + startPulse: () => { + if (Search._pulse_status >= 0) return; + + const pulse = () => { + Search._pulse_status = (Search._pulse_status + 1) % 4; + Search.dots.innerText = ".".repeat(Search._pulse_status); + if (Search._pulse_status >= 0) window.setTimeout(pulse, 500); + }; + pulse(); + }, + + /** + * perform a search for something (or wait until index is loaded) + */ + performSearch: (query) => { + // create the required interface elements + const searchText = document.createElement("h2"); + searchText.textContent = _("Searching"); + const searchSummary = document.createElement("p"); + searchSummary.classList.add("search-summary"); + searchSummary.innerText = ""; + const searchList = document.createElement("ul"); + searchList.setAttribute("role", "list"); + searchList.classList.add("search"); + + const out = document.getElementById("search-results"); + Search.title = out.appendChild(searchText); + Search.dots = Search.title.appendChild(document.createElement("span")); + Search.status = out.appendChild(searchSummary); + Search.output = out.appendChild(searchList); + + const searchProgress = document.getElementById("search-progress"); + // Some themes don't use the search progress node + if (searchProgress) { + searchProgress.innerText = _("Preparing search..."); + } + Search.startPulse(); + + // index already loaded, the browser was quick! + if (Search.hasIndex()) Search.query(query); + else Search.deferQuery(query); + }, + + _parseQuery: (query) => { + // stem the search terms and add them to the correct list + const stemmer = new Stemmer(); + const searchTerms = new Set(); + const excludedTerms = new Set(); + const highlightTerms = new Set(); + const objectTerms = new Set(splitQuery(query.toLowerCase().trim())); + splitQuery(query.trim()).forEach((queryTerm) => { + const queryTermLower = queryTerm.toLowerCase(); + + // maybe skip this "word" + // stopwords set is from language_data.js + if (stopwords.has(queryTermLower) || queryTerm.match(/^\d+$/)) return; + + // stem the word + let word = stemmer.stemWord(queryTermLower); + // select the correct list + if (word[0] === "-") excludedTerms.add(word.substr(1)); + else { + searchTerms.add(word); + highlightTerms.add(queryTermLower); + } + }); + + if (SPHINX_HIGHLIGHT_ENABLED) { + // SPHINX_HIGHLIGHT_ENABLED is set in sphinx_highlight.js + localStorage.setItem( + "sphinx_highlight_terms", + [...highlightTerms].join(" "), + ); + } + + // console.debug("SEARCH: searching for:"); + // console.info("required: ", [...searchTerms]); + // console.info("excluded: ", [...excludedTerms]); + + return [query, searchTerms, excludedTerms, highlightTerms, objectTerms]; + }, + + /** + * execute search (requires search index to be loaded) + */ + _performSearch: ( + query, + searchTerms, + excludedTerms, + highlightTerms, + objectTerms, + ) => { + const filenames = Search._index.filenames; + const docNames = Search._index.docnames; + const titles = Search._index.titles; + const allTitles = Search._index.alltitles; + const indexEntries = Search._index.indexentries; + + // Collect multiple result groups to be sorted separately and then ordered. + // Each is an array of [docname, title, anchor, descr, score, filename, kind]. + const normalResults = []; + const nonMainIndexResults = []; + + _removeChildren(document.getElementById("search-progress")); + + const queryLower = query.toLowerCase().trim(); + for (const [title, foundTitles] of Object.entries(allTitles)) { + if ( + title.toLowerCase().trim().includes(queryLower) + && queryLower.length >= title.length / 2 + ) { + for (const [file, id] of foundTitles) { + const score = Math.round( + (Scorer.title * queryLower.length) / title.length, + ); + const boost = titles[file] === title ? 1 : 0; // add a boost for document titles + normalResults.push([ + docNames[file], + titles[file] !== title ? `${titles[file]} > ${title}` : title, + id !== null ? "#" + id : "", + null, + score + boost, + filenames[file], + SearchResultKind.title, + ]); + } + } + } + + // search for explicit entries in index directives + for (const [entry, foundEntries] of Object.entries(indexEntries)) { + if (entry.includes(queryLower) && queryLower.length >= entry.length / 2) { + for (const [file, id, isMain] of foundEntries) { + const score = Math.round((100 * queryLower.length) / entry.length); + const result = [ + docNames[file], + titles[file], + id ? "#" + id : "", + null, + score, + filenames[file], + SearchResultKind.index, + ]; + if (isMain) { + normalResults.push(result); + } else { + nonMainIndexResults.push(result); + } + } + } + } + + // lookup as object + objectTerms.forEach((term) => + normalResults.push(...Search.performObjectSearch(term, objectTerms)), + ); + + // lookup as search terms in fulltext + normalResults.push( + ...Search.performTermsSearch(searchTerms, excludedTerms), + ); + + // let the scorer override scores with a custom scoring function + if (Scorer.score) { + normalResults.forEach((item) => (item[4] = Scorer.score(item))); + nonMainIndexResults.forEach((item) => (item[4] = Scorer.score(item))); + } + + // Sort each group of results by score and then alphabetically by name. + normalResults.sort(_orderResultsByScoreThenName); + nonMainIndexResults.sort(_orderResultsByScoreThenName); + + // Combine the result groups in (reverse) order. + // Non-main index entries are typically arbitrary cross-references, + // so display them after other results. + let results = [...nonMainIndexResults, ...normalResults]; + + // remove duplicate search results + // note the reversing of results, so that in the case of duplicates, the highest-scoring entry is kept + let seen = new Set(); + results = results.reverse().reduce((acc, result) => { + let resultStr = result + .slice(0, 4) + .concat([result[5]]) + .map((v) => String(v)) + .join(","); + if (!seen.has(resultStr)) { + acc.push(result); + seen.add(resultStr); + } + return acc; + }, []); + + return results.reverse(); + }, + + query: (query) => { + const [ + searchQuery, + searchTerms, + excludedTerms, + highlightTerms, + objectTerms, + ] = Search._parseQuery(query); + const results = Search._performSearch( + searchQuery, + searchTerms, + excludedTerms, + highlightTerms, + objectTerms, + ); + + // for debugging + //Search.lastresults = results.slice(); // a copy + // console.info("search results:", Search.lastresults); + + // print the results + _displayNextItem(results, results.length, searchTerms, highlightTerms); + }, + + /** + * search for object names + */ + performObjectSearch: (object, objectTerms) => { + const filenames = Search._index.filenames; + const docNames = Search._index.docnames; + const objects = Search._index.objects; + const objNames = Search._index.objnames; + const titles = Search._index.titles; + + const results = []; + + const objectSearchCallback = (prefix, match) => { + const name = match[4]; + const fullname = (prefix ? prefix + "." : "") + name; + const fullnameLower = fullname.toLowerCase(); + if (fullnameLower.indexOf(object) < 0) return; + + let score = 0; + const parts = fullnameLower.split("."); + + // check for different match types: exact matches of full name or + // "last name" (i.e. last dotted part) + if (fullnameLower === object || parts.slice(-1)[0] === object) + score += Scorer.objNameMatch; + else if (parts.slice(-1)[0].indexOf(object) > -1) + score += Scorer.objPartialMatch; // matches in last name + + const objName = objNames[match[1]][2]; + const title = titles[match[0]]; + + // If more than one term searched for, we require other words to be + // found in the name/title/description + const otherTerms = new Set(objectTerms); + otherTerms.delete(object); + if (otherTerms.size > 0) { + const haystack = `${prefix} ${name} ${objName} ${title}`.toLowerCase(); + if ( + [...otherTerms].some((otherTerm) => haystack.indexOf(otherTerm) < 0) + ) + return; + } + + let anchor = match[3]; + if (anchor === "") anchor = fullname; + else if (anchor === "-") anchor = objNames[match[1]][1] + "-" + fullname; + + const descr = objName + _(", in ") + title; + + // add custom score for some objects according to scorer + if (Scorer.objPrio.hasOwnProperty(match[2])) + score += Scorer.objPrio[match[2]]; + else score += Scorer.objPrioDefault; + + results.push([ + docNames[match[0]], + fullname, + "#" + anchor, + descr, + score, + filenames[match[0]], + SearchResultKind.object, + ]); + }; + Object.keys(objects).forEach((prefix) => + objects[prefix].forEach((array) => objectSearchCallback(prefix, array)), + ); + return results; + }, + + /** + * search for full-text terms in the index + */ + performTermsSearch: (searchTerms, excludedTerms) => { + // prepare search + const terms = Search._index.terms; + const titleTerms = Search._index.titleterms; + const filenames = Search._index.filenames; + const docNames = Search._index.docnames; + const titles = Search._index.titles; + + const scoreMap = new Map(); + const fileMap = new Map(); + + // perform the search on the required terms + searchTerms.forEach((word) => { + const files = []; + // find documents, if any, containing the query word in their text/title term indices + // use Object.hasOwnProperty to avoid mismatching against prototype properties + const arr = [ + { + files: terms.hasOwnProperty(word) ? terms[word] : undefined, + score: Scorer.term, + }, + { + files: titleTerms.hasOwnProperty(word) ? titleTerms[word] : undefined, + score: Scorer.title, + }, + ]; + // add support for partial matches + if (word.length > 2) { + const escapedWord = _escapeRegExp(word); + if (!terms.hasOwnProperty(word)) { + Object.keys(terms).forEach((term) => { + if (term.match(escapedWord)) + arr.push({ files: terms[term], score: Scorer.partialTerm }); + }); + } + if (!titleTerms.hasOwnProperty(word)) { + Object.keys(titleTerms).forEach((term) => { + if (term.match(escapedWord)) + arr.push({ files: titleTerms[term], score: Scorer.partialTitle }); + }); + } + } + + // no match but word was a required one + if (arr.every((record) => record.files === undefined)) return; + + // found search word in contents + arr.forEach((record) => { + if (record.files === undefined) return; + + let recordFiles = record.files; + if (recordFiles.length === undefined) recordFiles = [recordFiles]; + files.push(...recordFiles); + + // set score for the word in each file + recordFiles.forEach((file) => { + if (!scoreMap.has(file)) scoreMap.set(file, new Map()); + const fileScores = scoreMap.get(file); + fileScores.set(word, record.score); + }); + }); + + // create the mapping + files.forEach((file) => { + if (!fileMap.has(file)) fileMap.set(file, [word]); + else if (fileMap.get(file).indexOf(word) === -1) + fileMap.get(file).push(word); + }); + }); + + // now check if the files don't contain excluded terms + const results = []; + for (const [file, wordList] of fileMap) { + // check if all requirements are matched + + // as search terms with length < 3 are discarded + const filteredTermCount = [...searchTerms].filter( + (term) => term.length > 2, + ).length; + if ( + wordList.length !== searchTerms.size + && wordList.length !== filteredTermCount + ) + continue; + + // ensure that none of the excluded terms is in the search result + if ( + [...excludedTerms].some( + (term) => + terms[term] === file + || titleTerms[term] === file + || (terms[term] || []).includes(file) + || (titleTerms[term] || []).includes(file), + ) + ) + break; + + // select one (max) score for the file. + const score = Math.max(...wordList.map((w) => scoreMap.get(file).get(w))); + // add result to the result list + results.push([ + docNames[file], + titles[file], + "", + null, + score, + filenames[file], + SearchResultKind.text, + ]); + } + return results; + }, + + /** + * helper function to return a node containing the + * search summary for a given text. keywords is a list + * of stemmed words. + */ + makeSearchSummary: (htmlText, keywords, anchor) => { + const text = Search.htmlToText(htmlText, anchor); + if (text === "") return null; + + const textLower = text.toLowerCase(); + const actualStartPosition = [...keywords] + .map((k) => textLower.indexOf(k.toLowerCase())) + .filter((i) => i > -1) + .slice(-1)[0]; + const startWithContext = Math.max(actualStartPosition - 120, 0); + + const top = startWithContext === 0 ? "" : "..."; + const tail = startWithContext + 240 < text.length ? "..." : ""; + + let summary = document.createElement("p"); + summary.classList.add("context"); + summary.textContent = + top + text.substr(startWithContext, 240).trim() + tail; + + return summary; + }, +}; + +_ready(Search.init); diff --git a/_static/sphinx_highlight.js b/_static/sphinx_highlight.js new file mode 100644 index 00000000..a74e103a --- /dev/null +++ b/_static/sphinx_highlight.js @@ -0,0 +1,159 @@ +/* Highlighting utilities for Sphinx HTML documentation. */ +"use strict"; + +const SPHINX_HIGHLIGHT_ENABLED = true; + +/** + * highlight a given string on a node by wrapping it in + * span elements with the given class name. + */ +const _highlight = (node, addItems, text, className) => { + if (node.nodeType === Node.TEXT_NODE) { + const val = node.nodeValue; + const parent = node.parentNode; + const pos = val.toLowerCase().indexOf(text); + if ( + pos >= 0 + && !parent.classList.contains(className) + && !parent.classList.contains("nohighlight") + ) { + let span; + + const closestNode = parent.closest("body, svg, foreignObject"); + const isInSVG = closestNode && closestNode.matches("svg"); + if (isInSVG) { + span = document.createElementNS("http://www.w3.org/2000/svg", "tspan"); + } else { + span = document.createElement("span"); + span.classList.add(className); + } + + span.appendChild(document.createTextNode(val.substr(pos, text.length))); + const rest = document.createTextNode(val.substr(pos + text.length)); + parent.insertBefore(span, parent.insertBefore(rest, node.nextSibling)); + node.nodeValue = val.substr(0, pos); + /* There may be more occurrences of search term in this node. So call this + * function recursively on the remaining fragment. + */ + _highlight(rest, addItems, text, className); + + if (isInSVG) { + const rect = document.createElementNS( + "http://www.w3.org/2000/svg", + "rect", + ); + const bbox = parent.getBBox(); + rect.x.baseVal.value = bbox.x; + rect.y.baseVal.value = bbox.y; + rect.width.baseVal.value = bbox.width; + rect.height.baseVal.value = bbox.height; + rect.setAttribute("class", className); + addItems.push({ parent: parent, target: rect }); + } + } + } else if (node.matches && !node.matches("button, select, textarea")) { + node.childNodes.forEach((el) => _highlight(el, addItems, text, className)); + } +}; +const _highlightText = (thisNode, text, className) => { + let addItems = []; + _highlight(thisNode, addItems, text, className); + addItems.forEach((obj) => + obj.parent.insertAdjacentElement("beforebegin", obj.target), + ); +}; + +/** + * Small JavaScript module for the documentation. + */ +const SphinxHighlight = { + /** + * highlight the search words provided in localstorage in the text + */ + highlightSearchWords: () => { + if (!SPHINX_HIGHLIGHT_ENABLED) return; // bail if no highlight + + // get and clear terms from localstorage + const url = new URL(window.location); + const highlight = + localStorage.getItem("sphinx_highlight_terms") + || url.searchParams.get("highlight") + || ""; + localStorage.removeItem("sphinx_highlight_terms"); + // Update history only if '?highlight' is present; otherwise it + // clears text fragments (not set in window.location by the browser) + if (url.searchParams.has("highlight")) { + url.searchParams.delete("highlight"); + window.history.replaceState({}, "", url); + } + + // get individual terms from highlight string + const terms = highlight + .toLowerCase() + .split(/\s+/) + .filter((x) => x); + if (terms.length === 0) return; // nothing to do + + // There should never be more than one element matching "div.body" + const divBody = document.querySelectorAll("div.body"); + const body = divBody.length ? divBody[0] : document.querySelector("body"); + window.setTimeout(() => { + terms.forEach((term) => _highlightText(body, term, "highlighted")); + }, 10); + + const searchBox = document.getElementById("searchbox"); + if (searchBox === null) return; + searchBox.appendChild( + document + .createRange() + .createContextualFragment( + '

' + + '' + + _("Hide Search Matches") + + "

", + ), + ); + }, + + /** + * helper function to hide the search marks again + */ + hideSearchWords: () => { + document + .querySelectorAll("#searchbox .highlight-link") + .forEach((el) => el.remove()); + document + .querySelectorAll("span.highlighted") + .forEach((el) => el.classList.remove("highlighted")); + localStorage.removeItem("sphinx_highlight_terms"); + }, + + initEscapeListener: () => { + // only install a listener if it is really needed + if (!DOCUMENTATION_OPTIONS.ENABLE_SEARCH_SHORTCUTS) return; + + document.addEventListener("keydown", (event) => { + // bail for input elements + if (BLACKLISTED_KEY_CONTROL_ELEMENTS.has(document.activeElement.tagName)) + return; + // bail with special keys + if (event.shiftKey || event.altKey || event.ctrlKey || event.metaKey) + return; + if ( + DOCUMENTATION_OPTIONS.ENABLE_SEARCH_SHORTCUTS + && event.key === "Escape" + ) { + SphinxHighlight.hideSearchWords(); + event.preventDefault(); + } + }); + }, +}; + +_ready(() => { + /* Do not call highlightSearchWords() when we are on the search page. + * It will highlight words from the *previous* search query. + */ + if (typeof Search === "undefined") SphinxHighlight.highlightSearchWords(); + SphinxHighlight.initEscapeListener(); +}); diff --git a/api/diffpy.morph.html b/api/diffpy.morph.html new file mode 100644 index 00000000..4b756b4e --- /dev/null +++ b/api/diffpy.morph.html @@ -0,0 +1,894 @@ + + + + + + + + + diffpy.morph package — diffpy.morph 0.0.1 documentation + + + + + + + + + + + + + + + + + + + + +
+ + +
+ +
+
+
+ +
+
+
+
+ +
+

diffpy.morph package

+

Python package for manipulating and comparing PDF profiles.

+
+

Subpackages

+
+ +
+
+
+

Submodules

+
+

diffpy.morph.plot module

+

Collection of plotting functions (originally specifically) for +PDFs.

+
+
+diffpy.morph.plot.compare_funcs(pairlist, labels=None, xmin=None, xmax=None, show=True, maglim=None, mag=5, rw=None, legend=True, l_width=1.5)[source]
+

Plot two functions g(r) on top of each other and difference +curve.

+

The second function will be shown as blue circles below and the first as +a red line. The difference curve will be in green and offset for clarity.

+
+
Parameters:
+
    +

  • pairlist – Iterable of (r, gr) pairs to plot

    • +

  • labels – Iterable of names for the pairs. If this is not the same length as +the pairlist, a legend will not be shown (default []).

    • +

  • xmin – The minimum x-value to plot. If this is None (default), the lower +bound of the function is not altered.

    • +

  • xmax – The maximum x-value to plot. If this is None (default), the upper +bound of the function is not altered.

    • +

  • show – Show the plot (default True)

    • +

  • maglim – Point after which to magnify the signal by mag. If None (default), no +magnification will take place.

    • +

  • mag – Magnification factor (default 5)

    • +

  • rw – Rw value to display on the plot, if any.

    • +

  • legend – Display the legend (default True).

    • +
+
+
+
+ +
+
+diffpy.morph.plot.plot_funcs(pairlist, labels=None, offset='auto', xmin=None, xmax=None)[source]
+

Plots several functions f(x) on top of one another.

+
+
Parameters:
+
    +

  • pairlist – Iterable of (x, fx) pairs to plot.

    • +

  • labels – Iterable of names for the pairs. If this is not the same length as +the pairlist, a legend will not be shown (default []).

    • +

  • offset – Offset to place between plots. Functions will be sequentially shifted +in the y-direction by the offset. If offset is ‘auto’ (default), the +optimal offset will be determined automatically.

    • +

  • xmin – The minimum r-value to plot. If this is None (default), the lower +bound of the function is not altered.

    • +

  • xmax – The maximum r-value to plot. If this is None (default), the upper +bound of the function is not altered.

    • +
+
+
+
+ +
+
+diffpy.morph.plot.plot_param(target_labels, param_list, param_name=None, field=None)[source]
+

Plot Rw values for multiple morphs.

+
+
Parameters:
+
    +

  • target_labels (list) – Names (or field if –sort-by given) of each file acting as target for +the morph.

    • +

  • param_list (list) – Contains the values of some parameter corresponding to each file.

    • +

  • param_name (str) – Name of the parameter.

    • +

  • field (list or None) – When not None and entries in field are numerical, a line chart of Rw +versus field is made. +When None (default) or values are non-numerical, it plots a bar chart +of Rw values per file.

    • +
+
+
+
+ +
+
+diffpy.morph.plot.truncate_func(x, fx, xmin=None, xmax=None)[source]
+

Truncate a function f(x) to specified bounds.

+
+
Parameters:
+
    +

  • x – The x-values of the function f(x).

    • +

  • fx – Function f(x) values at each x-value.

    • +

  • xmin – The minimum x-value. If this is None (default), the lower bound of +the function is not altered.

    • +

  • xmax – The maximum x-value. If this is None (default), the upper bound of +the function is not altered.

    • +
+
+
Returns:
+

Returns the truncated x, fx.

+
+
Return type:
+

x, fx

+
+
+
+ +
+
+

diffpy.morph.morph_api module

+
+
+diffpy.morph.morph_api.morph(x_morph, y_morph, x_target, y_target, xmin=None, xmax=None, xstep=None, pearson=False, add_pearson=False, fixed_operations=None, refine=True, verbose=False, **kwargs)[source]
+

Function to perform PDF morphing.

+
+
Parameters:
+
    +

  • x_morph (numpy.array) – An array of morphed x values, i.e., those will be manipulated by +morphing.

    • +

  • y_morph (numpy.array) – An array of morphed y values, i.e., those will be manipulated by +morphing.

    • +

  • x_target (numpy.array) – An array of target x values, i.e., those will be kept constant by +morphing.

    • +

  • y_morph – An array of target y values, i.e., those will be kept constant by +morphing.

    • +

  • xmin (float, optional) – A value to specify lower x-limit of morph operations.

    • +

  • xmax (float, optional) – A value to specify upper x-limit of morph operations.

    • +

  • xstep (float, optional) – A value to specify xstep of morph operations.

    • +

  • pearson (Bool, optional) –

    +
    Option to include Pearson coefficient as a minimizing target

    during morphing. Default to False.

    +
    +
    +

    • +

  • add_pearson (Bool, optional) – Option to include both Pearson coefficient and Rw as +minimizing targets during morphing. Default to False.

    • +

  • fixed_operations (list, optional) – A list of string specifying operations will be keep fixed during +morphing. Default is None.

    • +

  • refine (bool, optional) – Option to execute the minimization step in morphing. If False, +the morphing will be applied with parameter values specified in +morph_config. Default to True.

    • +

  • verbose (bool, optional) – Option to print full result after morph. Default to False.

    • +

  • kwargs (dict, optional) –

    A dictionary with morph parameters as keys and initial +values of morph parameters as values. Currently supported morph +parparameters are:

    +
    +
      +

    • ’scale’

      • +

    • ’stretch’

      • +

    • ’smear’

      • +

    • ’baselineslope’

      • +

    • ’qdamp’

      • +

    • ’squeeze’

      • +

    • ’funcy’

      • +
    +
    +

    • +
+
+
Returns:
+

morph_rv_dict – A dictionary contains following key-value pairs:

+
    +
  • +
    morph_chain: diffpy.morph.morphs.morphchain.MorphChain

    The instance of processed morph chain. +Calling +x_morph, y_morph, x_target, y_target = morph_chain.xyallout +will conveniently return morphed data and reference data

    +
    +
    +
    • +
  • +
    morphed_cfg: dict

    A dictionary of refined morphing parameters

    +
    +
    +
    • +
  • +
    rw: float

    The agreement factor between morphed data and reference +data

    +
    +
    +
    • +
  • +
    pcc: float
    +
    The pearson correlation coefficient between morphed

    data and referenced data

    +
    +
    +
    +
    +
    • +
+

+
+
Return type:
+

dict

+
+
+

Examples

+

# morphing (x_morph, y_morph) pair to (x_target, y_target) pair with +scaling from diffpy.morph.morph_api import morph, +morph_default_config, plot_morph

+

morph_cfg = morph_default_config(scale=1.01) +morph_rv_dict = morph(x_morph, y_morph, x_target, y_target, **morph_cfg)

+

# plot morhing result +plot_morph(morph_rv_dict[‘morph_chain’])

+

# print morphing parameters, pearson correlation coefficient, Rw +print(morph_rv_dict[‘morphed_cfg’]) +print(morph_rv_dict[‘pcc’]) +print(morph_rv_dict[‘rw’])

+
+ +
+
+diffpy.morph.morph_api.morph_default_config(**kwargs)[source]
+

Function to generate default morph configuration.

+
+
Parameters:
+

kwargs – extra keyword arguments passed to the default morph config

+
+
Returns:
+

morph_default_config – A dictionary of morph configuration

+
+
Return type:
+

dict

+
+
+

Examples

+

morph_cfg = morph_default_config(scale=1.01)

+
+ +
+
+diffpy.morph.morph_api.plot_morph(chain, ax=None, **kwargs)[source]
+

Plot the morphed PDF and the target PDF of a morphing operation.

+

Open a new figure unless a specific axis is provided for plotting.

+
+
Parameters:
+
    +

  • chain (diffpy.morph.morphs.morphchain.MorphChain) – An instance of processed morph chain.

    • +

  • ax (matplotlib.axes.Axes, optional) – An instance of Axes class to plot the morphing result. +If ax is None, instances of new Figure and Axes will be created. +Default to None.

    • +

  • kwargs – Additional keyword arguments will be passed to ax.plot(...**kwargs)

    • +
+
+
Returns:
+

l_list – A list of matplotlib.lines.Line2D objects representing the +plotted data.

+
+
Return type:
+

list

+
+
+
+ +
+
+

diffpy.morph.tools module

+

Tools used in morphs and morph chains.

+
+ +

Search for key in dictionary ignoring case.

+
+
Parameters:
+
    +

  • key (str)

    • +

  • dictionary (dict)

    • +
+
+
Returns:
+

Corresponding value if key is in dictionary. None otherwise.

+
+
Return type:
+

value or None

+
+
+
+ +
+
+diffpy.morph.tools.deserialize(serial_file)[source]
+

Call deserialize_data from diffpy.utils.

+
+
Parameters:
+

serial_file – Name of file to deserialize.

+
+
Returns:
+

Data read from serial file.

+
+
Return type:
+

dict

+
+
+
+ +
+
+diffpy.morph.tools.estimateBaselineSlope(r, gr, rmin=None, rmax=None)[source]
+

Estimate the slope of the linear baseline of a PDF.

+

This fits a slope into the equation slope*r through the bottom of the PDF.

+
+
Parameters:
+
    +

  • r – The r-grid used for the PDF.

    • +

  • gr – The PDF over the r-grid.

    • +

  • rmin – The minimum r-value to consider. If this is None (default) is None, +then the minimum of r is used.

    • +

  • rmax – The maximum r-value to consider. If this is None (default) is None, +then the maximum of r is used.

    • +
+
+
Returns:
+

slope – The slope of baseline. If the PDF is scaled properly, this is equal +to -4*pi*rho0.

+
+
Return type:
+

float

+
+
+
+ +
+
+diffpy.morph.tools.estimateScale(y_morph_in, y_target_in)[source]
+

Set the scale that best matches the morph to the target.

+
+ +
+
+diffpy.morph.tools.field_sort(filepaths: list, field, reverse=False, serfile=None, get_field_values=False)[source]
+

Sort a list of files by a field stored in header information. All +files must contain this header information.

+
+
Parameters:
+
    +

  • filepaths – List of paths to files that we want to sort.

    • +

  • field – The field we want to sort by. Not case-sensitive.

    • +

  • reverse – Sort in reverse alphabetical/numerical order.

    • +

  • serfile – Path to a serial file with field information for each file.

    • +

  • get_field_values (bool) – Boolean indicating whether to also return a List of field values +(default False). This List of field values is parallel to the sorted +list of filepaths with items in the same position corresponding to +each other.

    • +
+
+
Returns:
+

Sorted list of paths. When get_fv is true, also return an associated +field list.

+
+
Return type:
+

list

+
+
+
+ +
+
+diffpy.morph.tools.getRw(chain)[source]
+

Get Rw from the outputs of a morph or chain.

+
+ +
+
+diffpy.morph.tools.get_pearson(chain)[source]
+
+ +
+
+diffpy.morph.tools.get_values_from_dictionary_collection(dictionary_collection: iter, target_key)[source]
+

In an (iterable) collection of dictionaries, search for a target +key in each dictionary. Return a list of all found values +corresponding to that key.

+
+
Parameters:
+
    +

  • dictionary_collection (iter) – The collection of dictionaries to search through.

    • +

  • target_key – The key to search for in each dictionary. For each dictionary in +dictionary_collection that has that key, the corresponding value is +appended to a List called values.

    • +
+
+
Returns:
+

The found values.

+
+
Return type:
+

list

+
+
+
+ +
+
+diffpy.morph.tools.nn_value(val, name)[source]
+

Convenience function for ensuring certain non-negative inputs.

+
+ +
+
+diffpy.morph.tools.readPDF(fname)[source]
+

Reads an .gr file, loads r and G(r) vectors.

+
+
Parameters:
+

fname – Name of the file we want to read.

+
+
Returns:
+

Arrays read from data.

+
+
Return type:
+

r,gr

+
+
+
+ +
+
+

diffpy.morph.morphpy module

+
+
+diffpy.morph.morphpy.get_args(parser, params, kwargs)[source]
+
+ +
+
+diffpy.morph.morphpy.morph(morph_file, target_file, scale=None, stretch=None, smear=None, plot=False, **kwargs)[source]
+

Run diffpy.morph at Python level.

+
+
Parameters:
+
    +

  • morph_file (str or numpy.array) – Path-like object to the file to be morphed.

    • +

  • target_file (str or numpy.array) – Path-like object to the target file.

    • +

  • scale (float, optional) – Initial guess for the scaling parameter. +Refinement is done only for parameter that are not None.

    • +

  • stretch (float, optional) – Initial guess for the stretching parameter.

    • +

  • smear (float, optional) – Initial guess for the smearing parameter.

    • +

  • plot (bool) – Show a plot of the morphed and target functions as well as the +difference curve (default: False).

    • +

  • kwargs (str, float, list, tuple, bool) – See the diffpy.morph website for full list of options.

    • +
+
+
Returns:
+

    +

  • morph_info (dict) – Summary of morph parameters (e.g. scale, stretch, smear, rmin, rmax) +and results (e.g. Pearson, Rw).

    • +

  • morph_table (list) – Function after morph where morph_table[:,0] is the abscissa and +morph_table[:,1] is the ordinate.

    • +
+

+
+
+
+ +
+
+diffpy.morph.morphpy.morph_arrays(morph_table, target_table, scale=None, stretch=None, smear=None, plot=False, **kwargs)[source]
+

Run diffpy.morph at Python level.

+
+
Parameters:
+
    +

  • morph_table (numpy.array) – Two-column array of (r, gr) for morphed function.

    • +

  • target_table (numpy.array) – Two-column array of (r, gr) for target function.

    • +

  • scale (float, optional) – Initial guess for the scaling parameter. +Refinement is done only for parameter that are not None.

    • +

  • stretch (float, optional) – Initial guess for the stretching parameter.

    • +

  • smear (float, optional) – Initial guess for the smearing parameter.

    • +

  • plot (bool) – Show a plot of the morphed and target functions as well as the +difference curve (default: False).

    • +

  • kwargs (str, float, list, tuple, bool) – See the diffpy.morph website for full list of options.

    • +
+
+
Returns:
+

    +

  • morph_info (dict) – Summary of morph parameters (e.g. scale, stretch, smear, rmin, rmax) +and results (e.g. Pearson, Rw).

    • +

  • morph_table (list) – Function after morph where morph_table[:,0] is the abscissa and +morph_table[:,1] is the ordinate.

    • +
+

+
+
+
+ +
+
+

diffpy.morph.morph_io module

+
+
+diffpy.morph.morph_io.build_morph_inputs_container(scale, stretch, smear_pdf, smear, hshift, vshift, squeeze)[source]
+

Helper function to extract input morphing parameters for CLI +morphs. Python morphs are handled separately.

+
+
Parameters:
+
    +

  • scale – opts.scale

    • +

  • stretch – opts.stretch

    • +

  • smear_pdf – opts.smear_pdf

    • +

  • smear – opts.smear

    • +

  • hshift – opts.hshift

    • +

  • vshift – opts.vshift

    • +

  • squeeze – opts.squeeze

    • +
+
+
Returns:
+

The dictionary of input morphing parameters. +Only one of smear and smear_pdf is included +(takes smear_pdf over smear when both exist). +Does not include hshift if a degree zero +or above squeeze is used. +Does not include stretch if a degree one +or above squeeze is used.

+
+
Return type:
+

dict

+
+
+
+ +
+
+diffpy.morph.morph_io.create_morphs_directory(save_directory)[source]
+

Create a directory for saving multiple morphed functions.

+

Takes in a user-given path to a directory save_directory and create a +subdirectory named Morphs. diffpy.morph will save all morphs into the +Morphs subdirectory while metadata about the morphs will be stored in +save_directory outside Morphs.

+
+
Parameters:
+

save_directory – Path to a directory. diffpy.morph will save all generated files within +this directory.

+
+
Returns:
+

The absolute path to the Morph subdirectory.

+
+
Return type:
+

str

+
+
+
+ +
+
+diffpy.morph.morph_io.custom_formatwarning(msg, *args, **kwargs)[source]
+
+ +
+
+diffpy.morph.morph_io.get_multisave_names(target_list: list, save_names_file=None, mm=False)[source]
+

Create or import a dictionary that specifies names to save morphs +as. First attempt to import names from a specified file. If names +for certain morphs not found, use default naming scheme: +‘Morph_with_Target_<target file name>.cgr’.

+

Used when saving multiple morphs.

+
+
Parameters:
+
    +

  • target_list (list) – Target (or Morph if mm enabled) functions used for each morph.

    • +

  • save_names_file – Name of file to import save names dictionary from (default None).

    • +

  • mm (bool) – Rather than multiple targets, multiple morphs are being done.

    • +
+
+
Returns:
+

The names to save each morph as. Keys are the target function file +names used to produce that morph.

+
+
Return type:
+

dict

+
+
+
+ +
+
+diffpy.morph.morph_io.handle_check_increase_warning(squeeze_morph)[source]
+
+ +
+
+diffpy.morph.morph_io.handle_extrapolation_warnings(morph)[source]
+
+ +
+
+diffpy.morph.morph_io.multiple_morph_output(morph_inputs, morph_results, target_files, field=None, field_list=None, save_directory=None, morph_file=None, target_directory=None, verbose=False, stdout_flag=False, mm=False)[source]
+

Helper function for printing details about a series of multiple +morphs. Handles both printing to terminal and printing to a file.

+
+
Parameters:
+
    +

  • morph_inputs (dict) – Input parameters given by the user.

    • +

  • morph_results (dict) – Resulting data after morphing.

    • +

  • target_files (list) – Files that acted as targets to morphs.

    • +

  • save_directory – Name of directory to save morphs in.

    • +

  • field – Name of field if data was sorted by a particular field. +Otherwise, leave blank.

    • +

  • field_list (list) – List of field values for each target function. +Generated by diffpy.morph.tools.field_sort().

    • +

  • morph_file – Name of the morphed function file. +Required to give summary data after saving to a directory.

    • +

  • target_directory – Name of the directory containing the target function files. +Required to give summary data after saving to a directory.

    • +

  • verbose (bool) – Print additional summary details when True (default False).

    • +

  • stdout_flag (bool) – Print to terminal when True (default False).

    • +

  • mm (bool) – Multiple morphs done with a single target rather than multiple +targets for a single morphed file. Swaps morph and target in the code.

    • +
+
+
+
+ +
+
+diffpy.morph.morph_io.single_morph_output(morph_inputs, morph_results, save_file=None, morph_file=None, xy_out=None, verbose=False, stdout_flag=False)[source]
+

Helper function for printing details about a single morph. +Handles both printing to terminal and printing to a file.

+
+
Parameters:
+
    +

  • morph_inputs (dict) – Parameters given by the user.

    • +

  • morph_results (dict) – Resulting data after morphing.

    • +

  • save_file – Name of file to print to. If None (default) print to terminal.

    • +

  • morph_file – Name of the morphed function file. Required when printing to a +non-terminal file.

    • +

  • xy_out (param) – List of the form [x_morph_out, y_morph_out]. x_morph_out is a List of +r values and y_morph_out is a List of gr values.

    • +

  • verbose (bool) – Print additional details about the morph when True (default False).

    • +

  • stdout_flag (bool) – Print to terminal when True (default False).

    • +
+
+
+
+ +
+
+diffpy.morph.morph_io.tabulate_results(multiple_morph_results)[source]
+

Helper function to make a data table summarizing details about +the results of multiple morphs.

+
+
Parameters:
+

multiple_morph_results – A collection of Dictionaries. Each Dictionary summarizes the +resultsof a single morph.

+
+
Returns:
+

tabulated_results – Keys in tabulated_results are the table’s column names and each +corresponding value is a list of data for that column.

+
+
Return type:
+

dict

+
+
+
+ +
+
+

diffpy.morph.refine module

+

refine – Refine a morph or morph chain

+
+
+class diffpy.morph.refine.Refiner(chain, x_morph, y_morph, x_target, y_target, tolerance=1e-08)[source]
+

Bases: object

+

Class for refining a Morph or MorphChain.

+

This is provided to allow for custom residuals and refinement algorithms.

+
+
+chain
+

The Morph or MorphChain to refine.

+
+ +
+
+x_morph, y_morph
+

Morphed arrays.

+
+ +
+
+x_target, y_target
+

Target arrays.

+
+ +
+
+pars
+

List of names of parameters to be refined.

+
+ +
+
+residual
+

The residual function to optimize. Default _residual. Can be assigned +to other functions.

+
+ +
+
+refine(*args, **kw)[source]
+

Refine the chain.

+

Additional arguments are used to specify which parameters are to be +refined. +If no arguments are passed, then all parameters will be refined. +Keywords pass initial values to the parameters, whether or not they +are refined.

+

This uses the leastsq algorithm from scipy.optimize.

+

This returns the final scalar residual value. +The parameters from the fit can be retrieved from the config +dictionary of the morph or morph chain.

+
+
Raises:
+
    +

  • ValueError – Exception raised if a minimum cannot be found.

    • +

  • ValueError – If the number of shared grid points between morphed function and + target function is smaller than the number of parameters.

    • +
+
+
+
+ +
+ +
+
+

diffpy.morph.morphapp module

+
+
+diffpy.morph.morphapp.create_option_parser()[source]
+
+ +
+
+diffpy.morph.morphapp.getPDFFromFile(fn)[source]
+
+ +
+
+diffpy.morph.morphapp.main()[source]
+
+ +
+
+diffpy.morph.morphapp.multiple_morphs(parser, opts, pargs, stdout_flag=True, python_wrap=False)[source]
+
+ +
+
+diffpy.morph.morphapp.multiple_targets(parser, opts, pargs, stdout_flag=True, python_wrap=False)[source]
+
+ +
+
+diffpy.morph.morphapp.single_morph(parser, opts, pargs, stdout_flag=True, python_wrap=False, pymorphs=None)[source]
+
+ +
+
+

diffpy.morph.log module

+

Configuration of loggers used in this package.

+

Logger instances:

+

plog – logger instance for normal operation

+
+
+diffpy.morph.log.set_verbosity(vb)[source]
+

Set verbosity of the diffpy.morph logger.

+
+
Parameters:
+

vb – Integer or one of (‘debug’, ‘info’, ‘warning’, ‘error’) strings.

+
+
Return type:
+

No return value.

+
+
+
+ +
+
+
+ + +
+
+ +
+
+
+
+ + + + \ No newline at end of file diff --git a/api/diffpy.morph.morph_helpers.html b/api/diffpy.morph.morph_helpers.html new file mode 100644 index 00000000..2c994e4d --- /dev/null +++ b/api/diffpy.morph.morph_helpers.html @@ -0,0 +1,238 @@ + + + + + + + + + diffpy.morph.morph_helpers package — diffpy.morph 0.0.1 documentation + + + + + + + + + + + + + + + + + + + + +
+ + +
+ +
+
+
+ +
+
+
+
+ +
+

diffpy.morph.morph_helpers package

+

List of helpers for certain morphing operations (currently only used +for smear).

+
+

Submodules

+
+

diffpy.morph.morph_helpers.transformrdftopdf module

+

Class TransformXtalRDFtoPDF – Transform crystal RDFs to PDFs.

+
+
+class diffpy.morph.morph_helpers.transformrdftopdf.TransformXtalRDFtoPDF(config=None)[source]
+

Bases: Morph

+

Transform crystal RDFs to PDFs.

+

Converts both morph data and target data RDFs to PDFs.

+

Configuration variables:

+
+
baselineslope – The slope of the PDF baseline. With the perfect scale,

the baseline slope is equal to -4*pi*rho0, where rho0 +is the density of the crystalline sample.

+
+
+

With s = baselineslope, +G(r) = R(r) / r + r * s

+
+
+morph(x_morph, y_morph, x_target, y_target)[source]
+

Return corresponding PDF given RDF.

+
+ +
+
+parnames = ['baselineslope']
+
+ +
+
+summary = 'Turn the PDF into the RDF for both the morph and target'
+
+ +
+
+xinlabel = 'r (A)'
+
+ +
+
+xoutlabel = 'r (A)'
+
+ +
+
+yinlabel = 'R (1/A)'
+
+ +
+
+youtlabel = 'G (1/A^2)'
+
+ +
+ +
+
+

diffpy.morph.morph_helpers.transformpdftordf module

+

Class TransformXtalPDFtoRDF – Transform crystal PDFs to RDFs.

+
+
+class diffpy.morph.morph_helpers.transformpdftordf.TransformXtalPDFtoRDF(config=None)[source]
+

Bases: Morph

+

Transform crystal PDFs to RDFs.

+

Converts both morph data and target data PDFs to RDFs.

+

Configuration variables:

+
+
baselineslope – The slope of the PDF baseline. With the perfect scale,

the baseline slope is equal to -4*pi*rho0, where rho0 +is the density of the crystalline sample.

+
+
+

With s = baselineslope, +R(r) = r * (G(r) - r * s)

+
+
+morph(x_morph, y_morph, x_target, y_target)[source]
+

Return corresponding RDF given PDF.

+
+ +
+
+parnames = ['baselineslope']
+
+ +
+
+summary = 'Turn the PDF into the RDF for both the morph and target'
+
+ +
+
+xinlabel = 'r (A)'
+
+ +
+
+xoutlabel = 'r (A)'
+
+ +
+
+yinlabel = 'G (1/A^2)'
+
+ +
+
+youtlabel = 'R (1/A)'
+
+ +
+ +
+
+
+ + +
+
+ +
+
+
+
+ + + + \ No newline at end of file diff --git a/api/diffpy.morph.morphs.html b/api/diffpy.morph.morphs.html new file mode 100644 index 00000000..bca3612d --- /dev/null +++ b/api/diffpy.morph.morphs.html @@ -0,0 +1,1311 @@ + + + + + + + + + diffpy.morph.morphs package — diffpy.morph 0.0.1 documentation + + + + + + + + + + + + + + + + + + + +
+ + +
+ +
+
+
+ +
+
+
+
+ +
+

diffpy.morph.morphs package

+

Definition of morphs.

+
+

Submodules

+
+

diffpy.morph.morphs.morphscale module

+

Class MorphScale – scale the morph data.

+
+
+class diffpy.morph.morphs.morphscale.MorphScale(config=None)[source]
+

Bases: Morph

+

Scale the morph.

+

This scales the morph.

+
+

Configuration Variables

+
+
scale

The scale to apply to y_target_in.

+
+
+
+
rtype:
+

No return.

+
+
+
+
+morph(x_morph, y_morph, x_target, y_target)[source]
+

Apply a scale factor.

+
+ +
+
+parnames = ['scale']
+
+ +
+
+summary = 'Scale morph by specified amount'
+
+ +
+
+xinlabel = 'r (A)'
+
+ +
+
+xoutlabel = 'r (A)'
+
+ +
+
+yinlabel = 'G (1/A^2)'
+
+ +
+
+youtlabel = 'G (1/A^2)'
+
+ +
+
+ +
+
+

diffpy.morph.morphs.morphshape module

+

Class MorphSphere – apply a spherical shape function to the morph class +MorphSpheroid – apply a spheroidal shape function to the morph.

+
+
+class diffpy.morph.morphs.morphshape.MorphSphere(config=None)[source]
+

Bases: Morph

+

Apply a spherical characteristic function to the morph.

+
+

Configuration Variables

+
+
radius

The radius of the sphere.

+
+
+
+
+morph(x_morph, y_morph, x_target, y_target)[source]
+

Apply a scale factor.

+
+ +
+
+parnames = ['radius']
+
+ +
+
+summary = 'Apply spherical characteristic function to morph'
+
+ +
+
+xinlabel = 'r (A)'
+
+ +
+
+xoutlabel = 'r (A)'
+
+ +
+
+yinlabel = 'G (1/A^2)'
+
+ +
+
+youtlabel = 'G (1/A^2)'
+
+ +
+
+ +
+
+class diffpy.morph.morphs.morphshape.MorphSpheroid(config=None)[source]
+

Bases: Morph

+

Apply a spherical characteristic function to the morph.

+
+

Configuration Variables

+
+
radius

The equatorial radius of the spheroid.

+
+
pradius

The polar radius of the spheroid.

+
+
+
+
+morph(x_morph, y_morph, x_target, y_target)[source]
+

Apply a scale factor.

+
+ +
+
+parnames = ['radius', 'pradius']
+
+ +
+
+summary = 'Apply spheroidal characteristic function to morph'
+
+ +
+
+xinlabel = 'r (A)'
+
+ +
+
+xoutlabel = 'r (A)'
+
+ +
+
+yinlabel = 'G (1/A^2)'
+
+ +
+
+youtlabel = 'G (1/A^2)'
+
+ +
+
+ +
+
+

diffpy.morph.morphs.morphshift module

+

Class MorphShift – shift the morph.

+
+
+class diffpy.morph.morphs.morphshift.MorphShift(config=None)[source]
+

Bases: Morph

+

Shift the morph.

+
+

Configuration Variables

+
+
vshift

The vertical shift to apply to the morph.

+
+
hshift

The horizontal shift to apply to the morph.

+
+
+

Note that a horizontal shift may cause edge effects, since the morph does +not know what lies beyond the edge of the signals.

+
+
+morph(x_morph, y_morph, x_target, y_target)[source]
+

Apply the shifts.

+
+ +
+
+parnames = ['hshift', 'vshift']
+
+ +
+
+summary = 'Shift morph by specified amount'
+
+ +
+
+xinlabel = 'r (A)'
+
+ +
+
+xoutlabel = 'r (A)'
+
+ +
+
+yinlabel = 'G (1/A^2)'
+
+ +
+
+youtlabel = 'G (1/A^2)'
+
+ +
+
+ +
+
+

diffpy.morph.morphs.morphfuncy module

+

Class MorphFuncy – apply a user-supplied python function to the +y-axis.

+
+
+class diffpy.morph.morphs.morphfuncy.MorphFuncy(config=None)[source]
+

Bases: Morph

+

Apply a custom function to the y-axis of the morph function.

+

General morph function that applies a user-supplied function to the +y-coordinates of morph data to make it align with a target.

+
+

Configuration Variables

+
+
function: callable

The user-supplied function that applies a transformation to the +y-coordinates of the data.

+
+
parameters: dict

A dictionary of parameters to pass to the function.

+
+
+
+
returns:
+
    +

  • A tuple (x_morph_out, y_morph_out, x_target_out, y_target_out)

    • +

  • where the target values remain the same and the morph data is

    • +

  • transformed according to the user-specified function and parameters

    • +

  • The morphed data is returned on the same grid as the unmorphed data

    • +
+
+
+

Example

+

Import the funcy morph function:

+
>>> from diffpy.morph.morphs.morphfuncy import MorphFuncy
+
+
+

Define or import the user-supplied transformation function:

+
>>> import numpy as np
+>>> def sine_function(x, y, amplitude, frequency):
+>>>     return amplitude * np.sin(frequency * x) * y
+
+
+

Provide initial guess for parameters:

+
>>> parameters = {'amplitude': 2, 'frequency': 2}
+
+
+

Run the funcy morph given input morph array (x_morph, y_morph)and target +array (x_target, y_target):

+
>>> morph = MorphFuncy()
+>>> morph.funcy_function = sine_function
+>>> morph.funcy = parameters
+>>> x_morph_out, y_morph_out, x_target_out, y_target_out =
+... morph.morph(x_morph, y_morph, x_target, y_target)
+
+
+

To access parameters from the morph instance:

+
>>> x_morph_in = morph.x_morph_in
+>>> y_morph_in = morph.y_morph_in
+>>> x_target_in = morph.x_target_in
+>>> y_target_in = morph.y_target_in
+>>> parameters_out = morph.funcy
+
+
+
+
+morph(x_morph, y_morph, x_target, y_target)[source]
+

Apply the user-supplied Python function to the y-coordinates +of the morph data.

+
+ +
+
+parnames = ['funcy_function', 'funcy']
+
+ +
+
+summary = 'Apply a Python function to the y-axis data'
+
+ +
+
+xinlabel = 'r (A)'
+
+ +
+
+xoutlabel = 'r (A)'
+
+ +
+
+yinlabel = 'G (1/A^2)'
+
+ +
+
+youtlabel = 'G (1/A^2)'
+
+ +
+
+ +
+
+

diffpy.morph.morphs.morphchain module

+

MorphChain – Chain of morphs executed in order.

+
+
+class diffpy.morph.morphs.morphchain.MorphChain(config, *args)[source]
+

Bases: list

+

Class for chaining morphs together.

+

This class is a queue of morphs that get executed in order via the ‘morph’ +method. This class derives from the built-in list, and list methods are +used to modify the queue.

+

This derives from list and relies on its methods where possible.

+
+

Instance Attributes

+
+
config: dict

All configuration variables.

+
+
+
+
+

Properties

+
+
x_morph_in

Last morph input x data.

+
+
y_morph_in

Last morph input y data.

+
+
x_morph_out

Last morph result x data.

+
+
y_morph_out

Last morph result y data.

+
+
x_target_in

Last target input x data.

+
+
y_target_in

Last target input y data.

+
+
x_target_out

Last target result x data.

+
+
y_target_out

Last target result y data.

+
+
xy_morph_in

Tuple of (x_morph_in, y_morph_in) from first morph.

+
+
xy_morph_out

Tuple of (x_morph_out, y_morph_out) from last morph.

+
+
xy_target_in

Tuple of (x_target_in, y_target_in) from first morph.

+
+
xy_target_out

Tuple of (x_target_out, y_target_out) from last morph.

+
+
xyallout

Tuple of (x_morph_out, y_morph_out, x_target_out, y_target_out) +from last morph.

+
+
parnames

Names of parameters collected from morphs (Read only).

+
+
+

Notes

+

The properties return tuples of None if there are no morphs.

+
+
+morph(x_morph, y_morph, x_target, y_target)[source]
+

Apply the chain of morphs to the input data.

+
+
Parameters:
+
    +

  • x_morph – Morphed arrays.

    • +

  • y_morph – Morphed arrays.

    • +

  • x_target – Target arrays.

    • +

  • y_target – Target arrays.

    • +
+
+
Returns:
+

A tuple of numpy arrays +(x_morph_out, y_morph_out, x_target_out, y_target_out).

+
+
Return type:
+

tuple

+
+
+

Notes

+

Config may be altered by the morphs.

+
+ +
+
+property parnames
+
+ +
+
+property x_morph_in
+
+ +
+
+property x_morph_out
+
+ +
+
+property x_target_in
+
+ +
+
+property x_target_out
+
+ +
+
+property xy_morph_in
+
+ +
+
+property xy_morph_out
+
+ +
+
+property xy_target_in
+
+ +
+
+property xy_target_out
+
+ +
+
+property xyallout
+
+ +
+
+property y_morph_in
+
+ +
+
+property y_morph_out
+
+ +
+
+property y_target_in
+
+ +
+
+property y_target_out
+
+ +
+
+ +
+
+

diffpy.morph.morphs.morphresolution module

+

Class MorphResolutionDamping – apply resolution broadening to the +morph.

+
+
+class diffpy.morph.morphs.morphresolution.MorphResolutionDamping(config=None)[source]
+

Bases: Morph

+

Apply resolution damping and broadening to the morph.

+
+

Configuration Variables

+
+
qdamp

Peak dampening term.

+
+
+

Notes

+

See the PDFgui manual for how this is used.

+
+
+morph(x_morph, y_morph, x_target, y_target)[source]
+

Apply a resolution damping.

+
+ +
+
+parnames = ['qdamp']
+
+ +
+
+summary = 'Apply resolution damping to the morph'
+
+ +
+
+xinlabel = 'r (A)'
+
+ +
+
+xoutlabel = 'r (A)'
+
+ +
+
+yinlabel = 'R (1/A)'
+
+ +
+
+youtlabel = 'R (1/A)'
+
+ +
+
+ +
+
+

diffpy.morph.morphs.morphstretch module

+

Class MorphStretch – stretch the morph.

+
+
+class diffpy.morph.morphs.morphstretch.MorphStretch(config=None)[source]
+

Bases: Morph

+

Smear the morph function.

+

This stretches (broadens) the morph.

+
+

Configuration Variables

+
+
stretch

The stretch factor to apply to y_morph_in. +This is applied such that a feature at r is moved to r * (1 + stretch).

+
+
+
+
+morph(x_morph, y_morph, x_target, y_target)[source]
+

Resample arrays onto specified grid.

+
+ +
+
+parnames = ['stretch']
+
+ +
+
+summary = 'Stretch morph by desired amount'
+
+ +
+
+xinlabel = 'r (A)'
+
+ +
+
+xoutlabel = 'r (A)'
+
+ +
+
+yinlabel = 'G (1/A^2)'
+
+ +
+
+youtlabel = 'G (1/A^2)'
+
+ +
+
+ +
+
+

diffpy.morph.morphs.morph module

+

Morph – base class for defining a morph.

+
+
+class diffpy.morph.morphs.morph.Morph(config=None)[source]
+

Bases: object

+

Base class for implementing a morph given a target.

+

Adapted from diffpy.pdfgetx to include two sets of arrays that get passed +through.

+

Attributes are taken from config when not found locally. The morph may +modify the config dictionary. This is the means by which to communicate +automatically modified attributes.

+
+

Class Attributes

+
+
summary

Short description of a morph.

+
+
xinlabel

Descriptive label for the x input array.

+
+
yinlabel

Descriptive label for the y input array.

+
+
xoutlabel

Descriptive label for the x output array.

+
+
youtlabel

Descriptive label for the y output array.

+
+
parnames: list

Names of configuration variables.

+
+
+
+
+

Instance Attributes

+
+
config: dict

All configuration variables.

+
+
x_morph_in

Last morph input x data.

+
+
y_morph_in

Last morph input y data.

+
+
x_morph_out

Last morph result x data.

+
+
y_morph_out

Last morph result y data.

+
+
x_target_in

Last target input x data.

+
+
y_target_in

Last target input y data.

+
+
x_target_out

Last target result x data.

+
+
y_target_out

Last target result y data.

+
+
+
+
+

Properties

+
+
xy_morph_in

Tuple of (x_morph_in, y_morph_in).

+
+
xy_morph_out

Tuple of (x_morph_out, y_morph_out).

+
+
xy_target_in

Tuple of (x_target_in, y_target_in).

+
+
xy_target_out

Tuple of (x_target_out, y_target_out).

+
+
xyallout

Tuple of (x_morph_out, y_morph_out, x_target_out, y_target_out).

+
+
+
+
+applyConfig(config)[source]
+

Process any configuration data from a dictionary.

+
+
Parameters:
+

config (dict) – Configuration dictionary.

+
+
Return type:
+

No return value.

+
+
+
+ +
+
+checkConfig()[source]
+

Verify data in self.config. No action by default.

+

To be overridden in a derived class.

+
+ +
+
+morph(x_morph, y_morph, x_target, y_target)[source]
+

Morph arrays morphed or target.

+

Identity operation. +This method should be overloaded in a derived class.

+
+
Parameters:
+
    +

  • x_morph – Morphed arrays.

    • +

  • y_morph – Morphed arrays.

    • +

  • x_target – Target arrays.

    • +

  • y_target – Target arrays.

    • +
+
+
Returns:
+

A tuple of numpy arrays +(x_morph_out, y_morph_out, x_target_out, y_target_out)

+
+
Return type:
+

tuple

+
+
+
+ +
+
+parnames = []
+
+ +
+
+plotInputs(xylabels=True)[source]
+

Plot input arrays using matplotlib.pyplot.

+
+
Parameters:
+

xylabels – Flag for updating x and y axes labels.

+
+
Returns:
+

A list of matplotlib line objects.

+
+
Return type:
+

list

+
+
+
+ +
+
+plotOutputs(xylabels=True, **plotargs)[source]
+

Plot output arrays using matplotlib.pyplot.

+
+
Parameters:
+
    +

  • xylabels (bool) – Flag for updating x and y axes labels.

    • +

  • plotargs – Arguments passed to the pylab plot function. +Note that “label” will be ignored.

    • +
+
+
Returns:
+

A list of matplotlib line objects.

+
+
Return type:
+

list

+
+
+
+ +
+
+set_extrapolation_info(x_true, x_extrapolate)[source]
+

Set extrapolation information of the concerned morphing +process.

+
+
Parameters:
+
    +

  • x_true (array) – original x values

    • +

  • x_extrapolate (array) – x values after a morphing process

    • +
+
+
+
+ +
+
+summary = 'identity transformation'
+
+ +
+
+xinlabel = 'x'
+
+ +
+
+xoutlabel = 'x'
+
+ +
+
+property xy_morph_in
+

Return a tuple of morph input arrays

+
+ +
+
+property xy_morph_out
+

Return a tuple of morph output arrays

+
+ +
+
+property xy_target_in
+

Return a tuple of target input arrays

+
+ +
+
+property xy_target_out
+

Return a tuple of target output arrays

+
+ +
+
+property xyallout
+

Return a tuple of all output arrays

+
+ +
+
+yinlabel = 'y'
+
+ +
+
+youtlabel = 'y'
+
+ +
+
+ +
+
+

diffpy.morph.morphs.morphsqueeze module

+

Class MorphSqueeze – Apply a polynomial to squeeze the morph +function.

+
+
+class diffpy.morph.morphs.morphsqueeze.MorphSqueeze(config=None)[source]
+

Bases: Morph

+

Squeeze the morph function.

+

This applies a polynomial to squeeze the morph non-linearly.

+
+

Configuration Variables

+
+
squeezeDictionary

The polynomial coefficients {a0, a1, …, an} for the squeeze +function where the polynomial would be of the form +a0 + a1*x + a2*x^2 and so on. The order of the polynomial is +determined by the length of the dictionary.

+
+
+
+
returns:
+
    +

  • A tuple (x_morph_out, y_morph_out, x_target_out, y_target_out)

    • +

  • where the target values remain the same and the morph data is

    • +

  • shifted according to the squeeze. The morphed data is returned on

    • +

  • the same grid as the unmorphed data.

    • +
+
+
+

Example

+

Import the squeeze morph function:

+
>>> from diffpy.morph.morphs.morphsqueeze import MorphSqueeze
+
+
+

Provide initial guess for squeezing coefficients:

+
>>> squeeze_coeff = {"a0":0.1, "a1":-0.01, "a2":0.005}
+
+
+

Run the squeeze morph given input morph array (x_morph, y_morph) and target +array (x_target, y_target):

+
>>> morph = MorphSqueeze()
+>>> morph.squeeze = squeeze_coeff
+>>> x_morph_out, y_morph_out, x_target_out, y_target_out =
+... morph(x_morph, y_morph, x_target, y_target)
+
+
+

To access parameters from the morph instance:

+
>>> x_morph_in = morph.x_morph_in
+>>> y_morph_in = morph.y_morph_in
+>>> x_target_in = morph.x_target_in
+>>> y_target_in = morph.y_target_in
+>>> squeeze_coeff_out = morph.squeeze
+
+
+
+
+extrap_index_high = None
+
+ +
+
+extrap_index_low = None
+
+ +
+
+morph(x_morph, y_morph, x_target, y_target)[source]
+

Apply a polynomial to squeeze the morph function.

+

The morphed data is returned on the same grid as the unmorphed +data.

+
+ +
+
+parnames = ['squeeze']
+
+ +
+
+squeeze_cutoff_high = None
+
+ +
+
+squeeze_cutoff_low = None
+
+ +
+
+strictly_increasing = None
+
+ +
+
+summary = 'Squeeze morph by polynomial shift'
+
+ +
+
+xinlabel = 'r (A)'
+
+ +
+
+xoutlabel = 'r (A)'
+
+ +
+
+yinlabel = 'G (1/A^2)'
+
+ +
+
+youtlabel = 'G (1/A^2)'
+
+ +
+
+ +
+
+

diffpy.morph.morphs.morphrgrid module

+

Class MorphRGrid – put morph and target on desired grid.

+
+
+class diffpy.morph.morphs.morphrgrid.MorphRGrid(config=None)[source]
+

Bases: Morph

+

Resample to specified r-grid.

+

This resamples both the morph and target arrays to be on the +specified grid.

+
+

Configuration Variables

+
+
xmin

The lower-bound on the x-range.

+
+
xmax

The upper-bound on the x-range (exclusive within tolerance of 1e-8).

+
+
xstep

The x-spacing.

+
+
+

Notes

+

If any of these is not defined or outside the bounds of the input +arrays, then it will be taken to be the most inclusive value from the +input arrays. These modified values will be stored as the above +attributes.

+
+
+morph(x_morph, y_morph, x_target, y_target)[source]
+

Resample arrays onto specified grid.

+
+ +
+
+parnames = ['xmin', 'xmax', 'xstep']
+
+ +
+
+summary = 'Interplolate data onto specified grid'
+
+ +
+
+xinlabel = 'r (A)'
+
+ +
+
+xmax_origin = None
+
+ +
+
+xmin_origin = None
+
+ +
+
+xoutlabel = 'r (A)'
+
+ +
+
+xstep_origin = None
+
+ +
+
+yinlabel = 'G (1/A^2)'
+
+ +
+
+youtlabel = 'G (1/A^2)'
+
+ +
+
+ +
+
+

diffpy.morph.morphs.morphishape module

+

Class MorphISphere – apply inverse spherical shape function class +MorphISpheroid – apply inverse spheroidal shape function.

+
+
+class diffpy.morph.morphs.morphishape.MorphISphere(config=None)[source]
+

Bases: Morph

+

Apply inverse spherical characteristic function to the morph.

+
+

Configuration Variables

+
+
iradius

The radius of the sphere.

+
+
+
+
+morph(x_morph, y_morph, x_target, y_target)[source]
+

Apply a scale factor.

+
+ +
+
+parnames = ['iradius']
+
+ +
+
+summary = 'Apply inverse spherical characteristic function to morph'
+
+ +
+
+xinlabel = 'r (A)'
+
+ +
+
+xoutlabel = 'r (A)'
+
+ +
+
+yinlabel = 'G (1/A^2)'
+
+ +
+
+youtlabel = 'G (1/A^2)'
+
+ +
+
+ +
+
+class diffpy.morph.morphs.morphishape.MorphISpheroid(config=None)[source]
+

Bases: Morph

+

Apply inverse spherical characteristic function to the morph.

+
+

Configuration Variables

+
+
iradius

The equatorial radius of the spheroid.

+
+
ipradius

The polar radius of the spheroid.

+
+
+
+
+morph(x_morph, y_morph, x_target, y_target)[source]
+

Apply a scale factor.

+
+ +
+
+parnames = ['iradius', 'ipradius']
+
+ +
+
+summary = 'Apply inverse spheroidal characteristic function to morph'
+
+ +
+
+xinlabel = 'r (A)'
+
+ +
+
+xoutlabel = 'r (A)'
+
+ +
+
+yinlabel = 'G (1/A^2)'
+
+ +
+
+youtlabel = 'G (1/A^2)'
+
+ +
+
+ +
+
+

diffpy.morph.morphs.morphsmear module

+

Class MorphSmear – smear the morph.

+
+
+class diffpy.morph.morphs.morphsmear.MorphSmear(config=None)[source]
+

Bases: Morph

+

Smear the morph function.

+

This smears (broadens) the peaks of the morph. Note that this operates +on the RDF. Inputs are not automatically converted to the RDF.

+
+

Configuration Variables

+
+
smear

The smear factor to apply to y_morph_in.

+
+
+
+
+morph(x_morph, y_morph, x_target, y_target)[source]
+

Resample arrays onto specified grid.

+
+ +
+
+parnames = ['smear']
+
+ +
+
+summary = 'Smear morph by desired amount'
+
+ +
+
+xinlabel = 'r (A)'
+
+ +
+
+xoutlabel = 'r (A)'
+
+ +
+
+yinlabel = 'R (1/A)'
+
+ +
+
+youtlabel = 'R (1/A)'
+
+ +
+
+ +
+
+
+ + +
+
+
+ +
+ +
+

© Copyright 2026, The Trustees of Columbia University in the City of New York.

+
+ + Built with Sphinx using a + theme + provided by Read the Docs. + + +
+
+
+
+
+ + + + \ No newline at end of file diff --git a/docs/Makefile b/docs/Makefile deleted file mode 100644 index 4dac79b8..00000000 --- a/docs/Makefile +++ /dev/null @@ -1,194 +0,0 @@ -# Makefile for Sphinx documentation -# - -# You can set these variables from the command line. -SPHINXOPTS = -SPHINXBUILD = sphinx-build -PAPER = -BUILDDIR = build -BASENAME = $(subst .,,$(subst $() $(),,diffpy.morph)) - -# User-friendly check for sphinx-build -ifeq ($(shell which $(SPHINXBUILD) >/dev/null 2>&1; echo $$?), 1) -$(error The '$(SPHINXBUILD)' command was not found. Make sure you have Sphinx installed, then set the SPHINXBUILD environment variable to point to the full path of the '$(SPHINXBUILD)' executable. Alternatively you can add the directory with the executable to your PATH. If you don't have Sphinx installed, grab it from http://sphinx-doc.org/) -endif - -# Internal variables. -PAPEROPT_a4 = -D latex_paper_size=a4 -PAPEROPT_letter = -D latex_paper_size=letter -ALLSPHINXOPTS = -d $(BUILDDIR)/doctrees $(PAPEROPT_$(PAPER)) $(SPHINXOPTS) source -# the i18n builder cannot share the environment and doctrees with the others -I18NSPHINXOPTS = $(PAPEROPT_$(PAPER)) $(SPHINXOPTS) source - -.PHONY: help clean html dirhtml singlehtml pickle json htmlhelp qthelp devhelp epub latex latexpdf text man changes linkcheck doctest gettext - -help: - @echo "Please use \`make ' where is one of" - @echo " html to make standalone HTML files" - @echo " dirhtml to make HTML files named index.html in directories" - @echo " singlehtml to make a single large HTML file" - @echo " pickle to make pickle files" - @echo " json to make JSON files" - @echo " htmlhelp to make HTML files and a HTML help project" - @echo " qthelp to make HTML files and a qthelp project" - @echo " devhelp to make HTML files and a Devhelp project" - @echo " epub to make an epub" - @echo " latex to make LaTeX files, you can set PAPER=a4 or PAPER=letter" - @echo " latexpdf to make LaTeX files and run them through pdflatex" - @echo " latexpdfja to make LaTeX files and run them through platex/dvipdfmx" - @echo " text to make text files" - @echo " man to make manual pages" - @echo " texinfo to make Texinfo files" - @echo " info to make Texinfo files and run them through makeinfo" - @echo " gettext to make PO message catalogs" - @echo " changes to make an overview of all changed/added/deprecated items" - @echo " xml to make Docutils-native XML files" - @echo " pseudoxml to make pseudoxml-XML files for display purposes" - @echo " linkcheck to check all external links for integrity" - @echo " doctest to run all doctests embedded in the documentation (if enabled)" - -clean: - rm -rf $(BUILDDIR)/* - -html: - $(SPHINXBUILD) -b html $(ALLSPHINXOPTS) $(BUILDDIR)/html - @echo - @echo "Build finished. The HTML pages are in $(BUILDDIR)/html." - -dirhtml: - $(SPHINXBUILD) -b dirhtml $(ALLSPHINXOPTS) $(BUILDDIR)/dirhtml - @echo - @echo "Build finished. The HTML pages are in $(BUILDDIR)/dirhtml." - -singlehtml: - $(SPHINXBUILD) -b singlehtml $(ALLSPHINXOPTS) $(BUILDDIR)/singlehtml - @echo - @echo "Build finished. The HTML page is in $(BUILDDIR)/singlehtml." - -pickle: - $(SPHINXBUILD) -b pickle $(ALLSPHINXOPTS) $(BUILDDIR)/pickle - @echo - @echo "Build finished; now you can process the pickle files." - -json: - $(SPHINXBUILD) -b json $(ALLSPHINXOPTS) $(BUILDDIR)/json - @echo - @echo "Build finished; now you can process the JSON files." - -htmlhelp: - $(SPHINXBUILD) -b htmlhelp $(ALLSPHINXOPTS) $(BUILDDIR)/htmlhelp - @echo - @echo "Build finished; now you can run HTML Help Workshop with the" \ - ".hhp project file in $(BUILDDIR)/htmlhelp." - -qthelp: - $(SPHINXBUILD) -b qthelp $(ALLSPHINXOPTS) $(BUILDDIR)/qthelp - @echo - @echo "Build finished; now you can run "qcollectiongenerator" with the" \ - ".qhcp project file in $(BUILDDIR)/qthelp, like this:" - @echo "# qcollectiongenerator $(BUILDDIR)/qthelp/$(BASENAME).qhcp" - @echo "To view the help file:" - @echo "# assistant -collectionFile $(BUILDDIR)/qthelp/$(BASENAME).qhc" - -devhelp: - $(SPHINXBUILD) -b devhelp $(ALLSPHINXOPTS) $(BUILDDIR)/devhelp - @echo - @echo "Build finished." - @echo "To view the help file:" - @echo "# mkdir -p $$HOME/.local/share/devhelp/$(BASENAME)" - @echo "# ln -s $(BUILDDIR)/devhelp $$HOME/.local/share/devhelp/$(BASENAME)" - @echo "# devhelp" - -epub: - $(SPHINXBUILD) -b epub $(ALLSPHINXOPTS) $(BUILDDIR)/epub - @echo - @echo "Build finished. The epub file is in $(BUILDDIR)/epub." - -latex: - $(SPHINXBUILD) -b latex $(ALLSPHINXOPTS) $(BUILDDIR)/latex - @echo - @echo "Build finished; the LaTeX files are in $(BUILDDIR)/latex." - @echo "Run \`make' in that directory to run these through (pdf)latex" \ - "(use \`make latexpdf' here to do that automatically)." - -latexpdf: - $(SPHINXBUILD) -b latex $(ALLSPHINXOPTS) $(BUILDDIR)/latex - @echo "Running LaTeX files through pdflatex..." - $(MAKE) -C $(BUILDDIR)/latex all-pdf - @echo "pdflatex finished; the PDF files are in $(BUILDDIR)/latex." - -latexpdfja: - $(SPHINXBUILD) -b latex $(ALLSPHINXOPTS) $(BUILDDIR)/latex - @echo "Running LaTeX files through platex and dvipdfmx..." - $(MAKE) -C $(BUILDDIR)/latex all-pdf-ja - @echo "pdflatex finished; the PDF files are in $(BUILDDIR)/latex." - -text: - $(SPHINXBUILD) -b text $(ALLSPHINXOPTS) $(BUILDDIR)/text - @echo - @echo "Build finished. The text files are in $(BUILDDIR)/text." - -man: - $(SPHINXBUILD) -b man $(ALLSPHINXOPTS) $(BUILDDIR)/man - @echo - @echo "Build finished. The manual pages are in $(BUILDDIR)/man." - -texinfo: - $(SPHINXBUILD) -b texinfo $(ALLSPHINXOPTS) $(BUILDDIR)/texinfo - @echo - @echo "Build finished. The Texinfo files are in $(BUILDDIR)/texinfo." - @echo "Run \`make' in that directory to run these through makeinfo" \ - "(use \`make info' here to do that automatically)." - -info: - $(SPHINXBUILD) -b texinfo $(ALLSPHINXOPTS) $(BUILDDIR)/texinfo - @echo "Running Texinfo files through makeinfo..." - make -C $(BUILDDIR)/texinfo info - @echo "makeinfo finished; the Info files are in $(BUILDDIR)/texinfo." - -gettext: - $(SPHINXBUILD) -b gettext $(I18NSPHINXOPTS) $(BUILDDIR)/locale - @echo - @echo "Build finished. The message catalogs are in $(BUILDDIR)/locale." - -changes: - $(SPHINXBUILD) -b changes $(ALLSPHINXOPTS) $(BUILDDIR)/changes - @echo - @echo "The overview file is in $(BUILDDIR)/changes." - -linkcheck: - $(SPHINXBUILD) -b linkcheck $(ALLSPHINXOPTS) $(BUILDDIR)/linkcheck - @echo - @echo "Link check complete; look for any errors in the above output " \ - "or in $(BUILDDIR)/linkcheck/output.txt." - -doctest: - $(SPHINXBUILD) -b doctest $(ALLSPHINXOPTS) $(BUILDDIR)/doctest - @echo "Testing of doctests in the sources finished, look at the " \ - "results in $(BUILDDIR)/doctest/output.txt." - -# Manual publishing to the gh-pages branch - -GITREPOPATH = $(shell cd $(CURDIR) && git rev-parse --git-dir) -GITREMOTE = origin -GITREMOTEURL = $(shell git config --get remote.$(GITREMOTE).url) -GITLASTCOMMIT = $(shell git rev-parse --short HEAD) - -publish: - @test -d build/html || \ - ( echo >&2 "Run 'make html' first!"; false ) - git show-ref --verify --quiet refs/heads/gh-pages || \ - git branch --track gh-pages $(GITREMOTE)/gh-pages - test -d build/gh-pages || \ - git clone -s -b gh-pages $(GITREPOPATH) build/gh-pages - cd build/gh-pages && \ - git pull $(GITREMOTEURL) gh-pages - rsync -acv --delete --exclude=.git --exclude=.rsync-exclude \ - --exclude-from=build/gh-pages/.rsync-exclude \ - --link-dest=$(CURDIR)/build/html build/html/ build/gh-pages/ - cd build/gh-pages && \ - git add --all . && \ - git diff --cached --quiet || \ - git commit -m "Sync with the source at $(GITLASTCOMMIT)." - cd build/gh-pages && \ - git push origin gh-pages diff --git a/docs/make.bat b/docs/make.bat deleted file mode 100644 index ac53d5bd..00000000 --- a/docs/make.bat +++ /dev/null @@ -1,36 +0,0 @@ -@ECHO OFF - -pushd %~dp0 - -REM Command file for Sphinx documentation - -if "%SPHINXBUILD%" == "" ( - set SPHINXBUILD=sphinx-build -) -set SOURCEDIR=source -set BUILDDIR=build -set SPHINXPROJ=PackagingScientificPython - -if "%1" == "" goto help - -%SPHINXBUILD% >NUL 2>NUL -if errorlevel 9009 ( - echo. - echo.The 'sphinx-build' command was not found. Make sure you have Sphinx - echo.installed, then set the SPHINXBUILD environment variable to point - echo.to the full path of the 'sphinx-build' executable. Alternatively you - echo.may add the Sphinx directory to PATH. - echo. - echo.If you don't have Sphinx installed, grab it from - echo.http://sphinx-doc.org/ - exit /b 1 -) - -%SPHINXBUILD% -M %1 %SOURCEDIR% %BUILDDIR% %SPHINXOPTS% -goto end - -:help -%SPHINXBUILD% -M help %SOURCEDIR% %BUILDDIR% %SPHINXOPTS% - -:end -popd diff --git a/docs/manual/Makefile b/docs/manual/Makefile deleted file mode 100644 index d0c3cbf1..00000000 --- a/docs/manual/Makefile +++ /dev/null @@ -1,20 +0,0 @@ -# Minimal makefile for Sphinx documentation -# - -# You can set these variables from the command line, and also -# from the environment for the first two. -SPHINXOPTS ?= -SPHINXBUILD ?= sphinx-build -SOURCEDIR = source -BUILDDIR = build - -# Put it first so that "make" without argument is like "make help". -help: - @$(SPHINXBUILD) -M help "$(SOURCEDIR)" "$(BUILDDIR)" $(SPHINXOPTS) $(O) - -.PHONY: help Makefile - -# Catch-all target: route all unknown targets to Sphinx using the new -# "make mode" option. $(O) is meant as a shortcut for $(SPHINXOPTS). -%: Makefile - @$(SPHINXBUILD) -M $@ "$(SOURCEDIR)" "$(BUILDDIR)" $(SPHINXOPTS) $(O) diff --git a/docs/manual/README.txt b/docs/manual/README.txt deleted file mode 100644 index 9044a013..00000000 --- a/docs/manual/README.txt +++ /dev/null @@ -1,3 +0,0 @@ -This directory included files to build a PDF and HTML version of the diffpy.morph user manual. -We are no longer maintaining the manual or this directory, but all files are intact for legacy reasons. -All relevant information from the manual has been migrated to the website at https://www.diffpy.org/diffpy.morph. diff --git a/docs/manual/acknowledgements.texinfo b/docs/manual/acknowledgements.texinfo deleted file mode 100644 index e45bf5f9..00000000 --- a/docs/manual/acknowledgements.texinfo +++ /dev/null @@ -1,15 +0,0 @@ -The PDFmorph app was developed by the Billinge group at Columbia University. -The examples in the tutorial part of the manual were made possible by data -collected by Soham Banerjee at Brookhaven National Laboratory, -Benjamin Frandsen during his PhD at Columbia University, -and Long Yang from Tonji University. - -The DiffPy development team is the set of all contributors to DiffPy projects. -Each member of the development team maintains copyright on their individual -contributions to the code base. For a detailed contribution history of -@code{PDFmorph}, see the git logs at @url{https://github.com/diffpy/diffpy.pdfmorph}. - -For more information about the application, please visit -@url{https://www.diffpy.org/diffpy.pdfmorph}. -Report any bugs to diffpy-users@@googlegroups.com or submit -an issue to @url{https://github.com/diffpy/diffpy.pdfmorph/issues}. diff --git a/docs/manual/disclaimer.texinfo b/docs/manual/disclaimer.texinfo deleted file mode 100644 index 107d2b55..00000000 --- a/docs/manual/disclaimer.texinfo +++ /dev/null @@ -1,10 +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/docs/manual/images/aspirin_smear.png b/docs/manual/images/aspirin_smear.png deleted file mode 100644 index 6cd276ed..00000000 Binary files a/docs/manual/images/aspirin_smear.png and /dev/null differ diff --git a/docs/manual/images/aspirin_stretch.png b/docs/manual/images/aspirin_stretch.png deleted file mode 100644 index 929279ea..00000000 Binary files a/docs/manual/images/aspirin_stretch.png and /dev/null differ diff --git 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a/docs/manual/images/nacl_example.png and /dev/null differ diff --git a/docs/manual/images/pdfmorph_example.agr b/docs/manual/images/pdfmorph_example.agr deleted file mode 100644 index aee5838a..00000000 --- a/docs/manual/images/pdfmorph_example.agr +++ /dev/null @@ -1,2312 +0,0 @@ -# Grace project file -# -@version 50122 -@page size 792, 612 -@page scroll 5% -@page inout 5% -@link page off -@map font 28 to "AvantGarde-Book", "AvantGarde-Book" -@map font 8 to "Courier", "Courier" -@map font 10 to "Courier-Bold", "Courier-Bold" -@map font 11 to "Courier-BoldOblique", "Courier-BoldOblique" -@map font 9 to "Courier-Oblique", "Courier-Oblique" -@map font 4 to "Helvetica", "Helvetica" -@map font 6 to "Helvetica-Bold", "Helvetica-Bold" -@map font 7 to "Helvetica-BoldOblique", "Helvetica-BoldOblique" -@map font 15 to "Helvetica-Narrow", "Helvetica-Narrow" -@map font 16 to "Helvetica-Narrow-Bold", "Helvetica-Narrow-Bold" -@map font 17 to "Helvetica-Narrow-BoldOblique", "Helvetica-Narrow-BoldOblique" -@map font 18 to "Helvetica-Narrow-Oblique", "Helvetica-Narrow-Oblique" -@map font 5 to "Helvetica-Oblique", "Helvetica-Oblique" -@map font 20 to "NewCenturySchlbk-Bold", "NewCenturySchlbk-Bold" -@map font 21 to "NewCenturySchlbk-BoldItalic", "NewCenturySchlbk-BoldItalic" -@map font 22 to "NewCenturySchlbk-Italic", "NewCenturySchlbk-Italic" -@map font 23 to "NewCenturySchlbk-Roman", "NewCenturySchlbk-Roman" -@map font 24 to "Palatino-Bold", "Palatino-Bold" -@map font 25 to "Palatino-BoldItalic", "Palatino-BoldItalic" -@map font 26 to "Palatino-Italic", "Palatino-Italic" -@map font 27 to "Palatino-Roman", "Palatino-Roman" -@map font 75 to "Symbol", "Symbol" -@map font 2 to "Times-Bold", "Times-Bold" -@map font 3 to "Times-BoldItalic", "Times-BoldItalic" -@map font 1 to "Times-Italic", "Times-Italic" -@map font 0 to "Times-Roman", "Times-Roman" -@map font 33 to "ZapfChancery-MediumItalic", "ZapfChancery-MediumItalic" -@map font 13 to "ZapfDingbats", "ZapfDingbats" -@map font 35 to "LMRoman10-Bold", "LMRoman10-Bold" -@map font 36 to "LMRoman10-BoldItalic", "LMRoman10-BoldItalic" -@map font 37 to "LMRoman10-BoldOblique", "LMRoman10-BoldOblique" -@map font 38 to "LMRoman10-CapsOblique", "LMRoman10-CapsOblique" -@map font 39 to "LMRoman10-CapsRegular", "LMRoman10-CapsRegular" -@map font 40 to "LMRoman10-Demi", "LMRoman10-Demi" -@map font 41 to "LMRoman10-DemiOblique", "LMRoman10-DemiOblique" -@map font 42 to "LMRoman10-Dunhill", "LMRoman10-Dunhill" -@map font 43 to "LMRoman10-DunhillOblique", "LMRoman10-DunhillOblique" -@map font 44 to "LMRoman10-Italic", "LMRoman10-Italic" -@map font 45 to "LMRoman10-Oblique", "LMRoman10-Oblique" -@map font 46 to "LMRoman10-Regular", "LMRoman10-Regular" -@map font 47 to "LMRoman10-Unslanted", "LMRoman10-Unslanted" -@map font 48 to "LMSans10-Bold", "LMSans10-Bold" -@map font 49 to "LMSans10-BoldOblique", "LMSans10-BoldOblique" -@map font 50 to "LMSans10-DemiCondensed", "LMSans10-DemiCondensed" -@map font 51 to "LMSans10-DemiCondensedOblique", "LMSans10-DemiCondensedOblique" -@map font 52 to "LMSans10-Oblique", "LMSans10-Oblique" -@map font 53 to "LMSans10-Regular", "LMSans10-Regular" -@map font 54 to "LMSansQuotation8-Bold", "LMSansQuotation8-Bold" -@map font 55 to "LMSansQuotation8-BoldOblique", "LMSansQuotation8-BoldOblique" -@map font 56 to "LMSansQuotation8-Oblique", "LMSansQuotation8-Oblique" -@map font 57 to "LMSansQuotation8-Regular", "LMSansQuotation8-Regular" -@map font 58 to "LMTypewriter10-CapsOblique", "LMTypewriter10-CapsOblique" -@map font 59 to "LMTypewriter10-CapsRegular", "LMTypewriter10-CapsRegular" -@map font 60 to "LMTypewriter10-Dark", "LMTypewriter10-Dark" -@map font 61 to "LMTypewriter10-DarkOblique", "LMTypewriter10-DarkOblique" -@map font 62 to "LMTypewriter10-Italic", "LMTypewriter10-Italic" -@map font 63 to "LMTypewriter10-Light", "LMTypewriter10-Light" -@map font 64 to "LMTypewriter10-LightCondensed", "LMTypewriter10-LightCondensed" -@map font 65 to "LMTypewriter10-LightCondensedOblique", "LMTypewriter10-LightCondensedOblique" -@map font 66 to "LMTypewriter10-LightOblique", "LMTypewriter10-LightOblique" -@map font 67 to "LMTypewriter10-Oblique", "LMTypewriter10-Oblique" -@map font 68 to "LMTypewriter10-Regular", "LMTypewriter10-Regular" -@map font 69 to "LMTypewriterVarWd10-Dark", "LMTypewriterVarWd10-Dark" -@map font 70 to "LMTypewriterVarWd10-DarkOblique", "LMTypewriterVarWd10-DarkOblique" -@map font 71 to "LMTypewriterVarWd10-Light", "LMTypewriterVarWd10-Light" -@map font 72 to "LMTypewriterVarWd10-LightOblique", "LMTypewriterVarWd10-LightOblique" -@map font 73 to "LMTypewriterVarWd10-Oblique", "LMTypewriterVarWd10-Oblique" -@map font 74 to "LMTypewriterVarWd10-Regular", "LMTypewriterVarWd10-Regular" -@map color 0 to (255, 255, 255), "white" -@map color 1 to (0, 0, 0), "black" -@map color 2 to (0, 0, 255), "blue" -@map color 3 to (255, 0, 0), "red" -@map color 4 to (0, 255, 0), "green" -@map color 5 to (188, 143, 143), "brown" -@map color 6 to (255, 165, 0), "orange" -@map color 7 to (148, 0, 211), "violet" -@map color 8 to (0, 255, 255), "cyan" -@map color 9 to (255, 0, 255), "magenta" -@map color 10 to (255, 255, 0), "yellow" -@map color 11 to (114, 33, 188), "indigo" -@map color 12 to (103, 7, 72), "maroon" -@map color 13 to (64, 224, 208), "turquoise" -@map color 14 to (0, 139, 0), "green4" -@map color 15 to (220, 220, 220), "grey 1" -@map color 16 to (195, 195, 195), "grey 2" -@map color 17 to (160, 160, 160), "grey 3" -@map color 18 to (125, 125, 125), "grey 4" -@map color 19 to (90, 90, 90), "grey 5" -@reference date 0 -@date wrap off -@date wrap year 1950 -@default linewidth 3.0 -@default linestyle 1 -@default color 1 -@default pattern 1 -@default font 4 -@default char size 1.000000 -@default symbol size 1.000000 -@default sformat "%.8g" -@background color 0 -@page background fill on -@timestamp off -@timestamp 0.03, 0.03 -@timestamp color 1 -@timestamp rot 0 -@timestamp font 4 -@timestamp char size 1.000000 -@timestamp def "Mon Apr 19 10:54:06 2010" -@r0 off -@link r0 to g0 -@r0 type above -@r0 linestyle 1 -@r0 linewidth 1.0 -@r0 color 1 -@r0 line 0, 0, 0, 0 -@r1 off -@link r1 to g0 -@r1 type above -@r1 linestyle 1 -@r1 linewidth 1.0 -@r1 color 1 -@r1 line 0, 0, 0, 0 -@r2 off -@link r2 to g0 -@r2 type above -@r2 linestyle 1 -@r2 linewidth 1.0 -@r2 color 1 -@r2 line 0, 0, 0, 0 -@r3 off -@link r3 to g0 -@r3 type above -@r3 linestyle 1 -@r3 linewidth 1.0 -@r3 color 1 -@r3 line 0, 0, 0, 0 -@r4 off -@link r4 to g0 -@r4 type above -@r4 linestyle 1 -@r4 linewidth 1.0 -@r4 color 1 -@r4 line 0, 0, 0, 0 -@g0 on -@g0 hidden false -@g0 type XY -@g0 stacked false -@g0 bar hgap 0.000000 -@g0 fixedpoint off -@g0 fixedpoint type 0 -@g0 fixedpoint xy 0.000000, 0.000000 -@g0 fixedpoint format general general -@g0 fixedpoint prec 6, 6 -@with g0 -@ world 0, -20, 10, 90 -@ stack world 0, 0, 0, 0 -@ znorm 1 -@ view 0.250000, 0.200000, 1.200000, 0.900000 -@ title "" -@ title font 4 -@ title size 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a/docs/manual/images/qs_tutorial_download.png and /dev/null differ diff --git a/docs/manual/make.bat b/docs/manual/make.bat deleted file mode 100644 index 9534b018..00000000 --- a/docs/manual/make.bat +++ /dev/null @@ -1,35 +0,0 @@ -@ECHO OFF - -pushd %~dp0 - -REM Command file for Sphinx documentation - -if "%SPHINXBUILD%" == "" ( - set SPHINXBUILD=sphinx-build -) -set SOURCEDIR=source -set BUILDDIR=build - -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% %O% -goto end - -:help -%SPHINXBUILD% -M help %SOURCEDIR% %BUILDDIR% %SPHINXOPTS% %O% - -:end -popd diff --git a/docs/manual/pdfmorph.pdf b/docs/manual/pdfmorph.pdf deleted file mode 100644 index da02eb9c..00000000 Binary files a/docs/manual/pdfmorph.pdf and /dev/null differ diff --git a/docs/manual/pdfmorph.texinfo b/docs/manual/pdfmorph.texinfo deleted file mode 100644 index e8d7b3a5..00000000 --- a/docs/manual/pdfmorph.texinfo +++ /dev/null @@ -1,1090 +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,ext} -@center @image{\f\, 5.5in,,\ext\} -@end macro - -@macro ReleaseDate{} -June 2024 -@end macro - -@exampleindent 2 - -@c start of header -@setfilename pdfmorph -@settitle PDFmorph, release 1.0.0, @ReleaseDate{} -@c end of header - -@c Part 1: copying -@copying -Copyright 2009-2024, Board of Trustees of Columbia University in the city of New York. -@end copying - -@c Part 2: title -@titlepage - -@title PDFmorph user guide -@subtitle 1.0.0 release -@subtitle @ReleaseDate{} -@author C. L. Farrow, C. J. Wright, P. Juhás, C.-H. Liu, T. Davis, -@author S. M. Román, A. Yang, and S. J. L. Billinge - -@page -@vskip 0pt plus 1filll -@c @insertcopying - -@ifhtml -@node acknowledgments -@end ifhtml -@heading Acknowledgments -@cindex acknowledgments -@include acknowledgements.texinfo - - -@page -@vskip 0pt plus 1filll -@majorheading Preface -@heading Redistribution -@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:: -* Installation:: -* Tutorials:: -* Available morphs:: -* PDFmorph options:: -* Index:: -@end menu - -@end ifhtml - -@page -@vskip 0pt plus 1filll -@node Introduction, Installation, Top, Top -@chapter Introduction -@cindex introduction - -@code{PDFmorph} is a Python package that increases the insight researchers can -obtain by comparing measured atomic pair distribution functions (PDFs) in a -model-independent way. It was originally designed to help a researcher -answer a question: "Has my material undergone a phase transition between -these two measurements?" - -A common approach to compare two PDFs is to plot the difference curve below -the two PDFs. However, a significant signal can be seen in the difference curve -due to benign effects such as thermal expansion (peak shifts), increased thermal -motion (peak broadening), or a change in scale due to differences in the incident -flux when computing the PDFs for example. Other commonly-used dissimilarity metrics -such as the weighted Rietveld reliability factor @math{R_W} are also inflated by -these effects. @code{PDFmorph} does its best to correct for these benign effects -prior to computing the @math{R_W} and plotting the difference curve. - -To use @code{PDFmorph}, supply one PDF as the "target" (suggested to the one collected -under higher temperature) and a second PDF to be morphed. The user can choose from -a list of morphs to apply, which includes "stretching" (scaling the @math{r}-axis, -the abscissa, to simulate isotropic expansion/compression), "smearing" (peak broadening -by convlution with a Gaussian), and "scaling" (scaling the ordinate axis). By default, -@code{PDFmorph} will refine the intensity of the morphs to best match the morphed to -the target PDF. All morphed PDFs generated by @code{PDFmorph} can easily be saved and -exported (see the @code{--save} option in @ref{PDFmorph options}). - -@code{PDFmorph} includes other morphs including those that factor in nanoparticle -shape effects. For a full list of available morphs, see @ref{Available morphs}. -For a quick tutorial on using @code{PDFmorph}, see @ref{Quick start tutorial}. -For a full list of command-line options, see @ref{PDFmorph options}. - -Finally, we note that though @code{PDFmorph} could be used on other spectra, -it has not been extensively tested beyond the PDF. - -@page -@vskip 0pt plus 1filll -@node Installation, Tutorials, Introduction, Top -@chapter Installation -@cindex installation - -@menu -* Availability:: -* Requirements:: -* Installation instructions:: -@end menu - -@node Availability, Requirements, Installation, Installation -@section Availability -@cindex availability - -@code{PDFmorph} is open source and distributed under the BSD license. -It runs on Windows, Mac OS, Linux, and all major Unix systems. -The source code is freely available at @url{https://github.com/diffpy/diffpy.pdfmorph}. - -If you come across any bugs in the application, please open an -@url{https://github.com/diffpy/diffpy.pdfmorph/issues, issue} or email -diffpy-dev@@googlegroups.com. - -@node Requirements, Installation instructions, Availability, Installation -@section Requirements -@cindex requirements - -@code{PDFmorph} is currently run from the command-line, so it is recommended that users -first familiarize themselves with their operating system's command-line interface. - -@code{PDFmorph} currently requires Python 3.10 or higher to run. It also makes use of -the following third party libraries: -@itemize @bullet -@item @url{https://numpy.org, NumPy} - Python's fast scientific computing library -@item @url{https://matplotlib.org, Matplotlib} - Python plotting library -@item @url{https://scipy.org, SciPy} - Python's technical computing library -@item @url{https://www.diffpy.org/diffpy.utils, diffpy.utils} -- @url{https://www.diffpy.org, DiffPy} general utility functions -@end itemize -These dependencies will be installed automatically if you use the conda installation -procedure described in the following section (@ref{Installation instructions}). - -@node Installation instructions, , Requirements, Installation -@section Installation instructions -@cindex installation instrunctions - -We recommend installing the package and its dependencies using conda. -Miniconda, a minimal installer for conda, can be downloaded -@url{https://docs.anaconda.com/free/miniconda, here}. -Once Miniconda is installed, run @code{conda} on the command-line - to test that it has been installed properly. - -To create and activate a conda environment to use @code{PDFmorph}, run the following command. -@example -conda create -n pdfmorph_env python=3 --yes -conda activate pdfmorph_env -@end example - -A conda environment must be active to use the packages within. -In future sessions, make sure to run @code{conda activate pdfmorph_env} to activate the -environment before interacting with the @code{PDFmorph} program. - -Once active, you can install @code{PDFmorph} into your environment from the -@url{https://conda-forge.org, conda-forge} channel of Anaconda packages by running -@example -conda config --add channels conda-forge -conda install diffpy.pdfmorph -@end example -This installation only needs to be done once. The next time you activate the environment, -these packages will already be installed. To see a list of all installed packages within -an environment, run -@example -conda list -@end example - -When you are finished with the session, exit the environment by running -@example -conda deactivate pdfmorph_env -@end example - -If you do not wish to use conda to install, @code{PDFmorph} is also available on the -@url{https://pypi.org, Python Package Index} or can be installed from source -at @url{https://github.com/diffpy/diffpy.pdfmorph}. Note that these installation -methods will require you to first install the dependencies listed in the previous section -(@ref{Requirements}). - -@page -@vskip 0pt plus 1filll -@node Tutorials, Available morphs, Installation, Top -@chapter Tutorials -@cindex tutorials - -@menu -* Quick start tutorial:: -* Extra tutorials:: -@end menu - -This section includes a quick start tutorial to acquaint users with the core -features of @code{PDFmorph}. Also included are a few extra tutorials -covering some more specific @code{PDFmorph} functionalities. - -Before you start this tutorial, make sure you have installed all necessary software -and dependencies (@ref{Installation instructions}). If you are looking for a full -summary of @code{PDFmorph} command-line options, see @ref{PDFmorph options} or -run @code{pdfmorph --help} in a @code{PDFmorph}-equipped @code{conda} environment. - -@node Quick start tutorial, Extra tutorials, Tutorials, Tutorials -@section Quick start tutorial -@cindex quick start tutorial - -In this tutorial, we will demonstrate how to use @code{PDFmorph} to compare two PDFs -measured from the same material at different temperatures. The morphs showcased include -"stretch", "scale", and "smear". Throughout this tutorial, entries surrounded by angle -brackets @code{<>} represent placeholder names. The user is free to use their own names -in stead of those provided. - -@enumerate -@item Open your terminal (Linux and MacOS) or Command Prompt (Windows). -@item If not already active, activate your @code{conda} environment with @code{PDFmorph} installed using -@example -conda activate -@end example -@itemize -@item See @ref{Installation} for how to set up a @code{conda} environment with @code{PDFmorph} installed. -@item If you need to list your available @code{conda} environments, run -@example -conda env list -@end example -@end itemize -@item Create a directory to store the tutorial PDF files using -@example -mkdir -@end example -and enter the directory with the @code{cd} command -@example -cd -@end example -@item Download the @url{https://www.diffpy.org/diffpy.pdfmorph/tutorialfiles.html, -quick start tutorial files @code{tutorialData.zip}} -into your current directory and extract the files. After this is done, -type @code{ls} in the command-line to list your current directory contents -and make sure there is a directory named @code{tutorialData}. -@itemize -@item The files in this dataset were collected by Soham Banerjee at Brookhaven National Laboratory in Upton, -New York. Note that these files have a @code{.gr} extension, indicating that they are measured PDFs. -The @code{.cgr} file extension indicates a calculated PDF such as those generated by the -@url{https://www.diffpy.org/products/pdfgui.html, PDFgui} program. -@item Each file is PDF data collected on Iridium Telluride with 20% Rhodium Doping @math{IrRhTe_2} at different -temperatures with the first file (01) collected at @math{10K} and the last (44) at @math{300K}. -The samples increase in temperature as their numbers increase. The "C" in their names indicates that they -have undergone cooling. -@end itemize -@item Enter the @code{tutorialData} directory using the @code{cd} command and -find the data labeled @code{darkSub_rh20_C_##.gr} within this directory. -@float Figure,fig3.1-1 -@ScreenShot{images/qs_tutorial_download,png} -@caption{Entering the @code{tutorialData} directory and searching -for the PDF data (Linux Terminal Output).} -@end float -@item Let us try try using the @code{PDFmorph} program to plot two PDFs against each other. -Type the following command into the command-line -@example -pdfmorph darkSub_rh20_C_01.gr darkSub_rh20_C_44.gr -@end example -Underneath the two PDFs, we can see a substantial difference curve and large @math{R_W} value of @math{0.407} -@float Figure,fig3.1-2 -@ScreenShot{images/qs_tutorial_unmorphed,png} -@caption{Using @code{PDFmorph} to compare two PDFs without morphing.} -@end float -@item Now, we will start the morphing process. -@itemize -@item Note that the morphs will apply only to the first PDF provided (which will be -@code{darkSub_rh20_C_01.gr} in our case). We will henceforth refer to the first PDF as the "morphed" -and the second (unmorphed) PDF as the "target". Our goal will be to apply morphs to see if we can reduce the -difference between the morphed and target PDFs. -@item In this tutorial, we will apply the scale factor, Gaussian smear, and stretch morphs. -To learn more about why we wish to apply these three morphs in particular, -see @ref{Temperature-related morphs}. -@end itemize -@item We will begin by applying a scaling factor of @math{2} by typing the command -@example -pdfmorph darkSub_rh20_C_01.gr darkSub_rh20_C_44.gr --scale=2 -a -@end example -Now, the difference is much larger @math{R_W=1.457}. We should modify our initial value -for the scaling factor until we see a reduction in @math{R_W}. We can try @math{0.9} -@example -pdfmorph darkSub_rh20_C_01.gr darkSub_rh20_C_44.gr --scale=0.9 -a -@end example -and see that the difference has dropped to @math{R_W=0.351}, lower than when comparing the unmorphed PDF. -For @code{PDFmorph} to optimize the scale factor, drop the @code{-a} option -@example -pdfmorph darkSub_rh20_C_01.gr darkSub_rh20_C_44.gr --scale=0.9 -@end example -Given a reasonable initial guess, @code{PDFmorph} will find the optimal value for each morph. -In this example, @code{PDFmorph} should display @code{scale=0.799025} meaning it has found this -to be the optimal value for the scale factor. The difference @math{R_W=0.330} has further decreased. -@itemize -@item The @code{-a} option prevents @code{PDFmorph} from refining the morph. -It is the choice of the user whether or not to run values before removing @code{-a} when analyzing data with -@code{PDFmorph}. By including it, you can attempt to manually move towards convergence before allowing the -program to optimize by removing it; when including it, you may reach a highly optimized value on the first -guess or diverge greatly. -@end itemize -@float Figure,fig3.1-3 -@ScreenShot{images/qs_tutorial_scaled,png} -@caption{@code{PDFmorph} has found an optimal value (minimizes @math{R_W}) for the scale factor.} -@end float -@item Now we will add on a Gaussian smear morph with an initial smear factor of @math{0.5}. The absolute value -of the smear factor is the standard deviation of the Gaussian that is convoluted with the morphed PDF. -@example -pdfmorph darkSub_rh20_C_01.gr darkSub_rh20_C_44.gr --scale=0.8 \ ---smear=0.5 -a -@end example -@itemize -@item The @code{\} in the above command is only used to break our long command into multiple lines for readability -on this document. In your Terminal/Command Prompt, you can write the entire command in a single line. -@end itemize -We have tailored our initial scale factor to be close to the optimal value given by @code{PDFmorph}, -but we should see that the @math{R_W=0.897} has increased substantially due to the smear factor. Remove the -@math{-a} from above and run it again to refine the smear factor. -@itemize -@item Note that the warnings that the Terminal/Command Prompt displays are largely numerical in nature and -do not indicate a physically irrelevant guess. These are somewhat superficial and in most cases can be ignored. -@end itemize -After refining, we should see that @math{R_W} has dropped back to @math{0.330}, and the optimized smear factor is -quite small (@code{smear = 0.002940}) indicating that the smear has hardly had an effect on our PDF. -To see an effect, restrict the @code{rmin} and @code{rmax} values by typing -@example -pdfmorph darkSub_rh20_C_01.gr darkSub_rh20_C_44.gr --scale=0.8 \ ---smear=0.5 --rmin=1.5 --rmax=30 -@end example -The optimized smear factor is now a non-insignificant @code{smear=-0.084138} and @math{R_W=0.204}. -@itemize -@item We restricted the @math{r} (abscissa) values because some of the Gaussian smear effects are only -visible in a fixed @math{r} range. We chose this @math{r} range by noting where most of our relevant -data was that was not exponentially decayed by instrumental shortcomings. -@item Also note that a negative smear factor is equivalent to its absolute value. You can see that -@example -pdfmorph darkSub_rh20_C_01.gr darkSub_rh20_C_44.gr --scale=0.8 \ ---smear=-0.84138 --rmin=1.5 --rmax=30 -a -@end example -and -@example -pdfmorph darkSub_rh20_C_01.gr darkSub_rh20_C_44.gr --scale=0.8 \ ---smear=+0.84138 --rmin=1.5 --rmax=30 -a -@end example -give the exact same results. -@end itemize -@item Finally, we will examine the stretch morph. The @math{r} axis will be stretched by -@math{1+s} where @math{s} is the stretch factor. -@example -pdfmorph darkSub_rh20_C_01.gr darkSub_rh20_C_44.gr --scale=0.8 \ ---smear=-0.84 --stretch=0.5 --rmin=1.5 --rmax=30 -a -@end example -Again, the @math{R_W} has increased. Before letting @code{PDFmorph} refine automatically, -try seeing which direction (higher or lower) the initial stretch factor should go to decrease -@math{R_W}. If you cannot, type -@example -pdfmorph darkSub_rh20_C_01.gr darkSub_rh20_C_44.gr --scale=0.8 \ ---smear=-0.84 --stretch=0.005 --rmin=1.5 --rmax=30 -a -@end example -to observe a decreased difference and remove the @code{-a} to get the optimized -stretch factor of @code{stretch=0.001762} and smaller @math{R_W=0.117}. -We have reached the optimal fit for our PDF! -@float Figure,fig3.1-4 -@ScreenShot{images/qs_tutorial_morphed,png} -@caption{The optimal fit after applying the scale, smear, and stretch morphs.} -@end float -@item To save your new morphed PDF as a file named @code{morph.gr}, use the save command -@example -pdfmorph darkSub_rh20_C_01.gr darkSub_rh20_C_44.gr --scale=0.8 \ ---smear=-0.84 --stretch=0.005 --rmin=1.5 --rmax=30 \ ---save=morph.gr -@end example -Type @code{ls} to confirm a new file named @code{morph.gr} has been saved. -@item Now, try it on your own! -If you have personally collected or otherwise readily available PDF data, -try this process to see if you can morph your PDFs to one another. -Note that many of the parameters provided in this tutorial are unique to it, so be -cautious about your choices and made sure that they remain physically relevant. -@end enumerate - -@node Extra tutorials, , Quick start tutorial, Tutorials -@section Extra tutorials -@cindex extra tutorials - -@menu -* Performing multiple morphs:: -* Nanoparticle shape effect:: -@end menu - -PDFmorph has some more functionalities not showcased in the basic workflow above -(run @code{pdfmorph –-help} for an overview of all @code{PDFmorph} functionalities). -Tutorials for some of these are included below. -Additional files are used for these tutorials. Please download and extract -the @url{https://www.diffpy.org/diffpy.pdfmorph/tutorialfiles.html, -extra tutorial data @code{additionalData.zip}} before proceeding. - -@node Performing multiple morphs, Nanoparticle shape effect, Extra tutorials, Extra tutorials -@subsection Performing multiple morphs -@cindex performing multiple morphs - -It may be useful to morph a PDF against multiple targets: for example, you may want -to morph a PDF against a sequence of PDFs measured at various temperatures to determine -whether a phase change has occurred. PDFmorph currently allows users to morph a PDF -against all files in a selected directory and plot resulting @math{R_W} values from each morph. -It is advised that the lowest temperature PDF be that morphed and the higher temperature PDFs -act as targets as the smear morph is only able to account for increases in thermal motion. - -@enumerate -@item Within @code{additionalData}, enter (using @code{cd}) the @code{morphMultiple} directory. -Inside, you will find multiple PDFs of @math{SrFe_2As_2} measured at various temperatures. -@itemize -@item These PDFs come from @url{https://github.com/Billingegroup/pdfttp_data, -@emph{Atomic Pair Distribution Function Analysis: A Primer}} by Simon Billinge and -Kirsten Jensen. Contributions to the dataset have been made by Benjamin Frandsen and -Long Yang. -@end itemize -@float Figure,fig3.2.1-1 -@ScreenShot{images/ex_tutorial_download,png} -@caption{The files within the @code{morphMultiple} directory.} -@end float -@item Let us start by getting the @math{R_W} of @code{SrFe2As2_150K.gr} -compared to the other, higher-temperature PDFs in the directory. Run -@example -pdfmorph SrFe2As2_150K.gr . --multiple-targets -@end example -@itemize -@item The @code{--multiple-targets} tag tells @code{PDFmorph} to compare the morphed file -@code{SrFe2As2_150K.gr} against all PDFs in a directory. The directory we have -supplied is @code{.}, which is shorthand for the current working directory. -In our case, this is the @code{morphMultiple} directory. -@end itemize -@float Figure,fig3.2.1-2 -@ScreenShot{images/ex_tutorial_bar,png} -@caption{Bar chart of @math{R_W} values for each target file. Target files are -listed in ASCII sort order.} -@end float -@item After running this we get a chart of @math{R_W} values for the morphed file -compared to each target file. By default, a bar chart is generated. However, this plot -can be difficult to interpret. We may instead wish to generate a line chart of @math{R_W} -values against some numerical abscissa such as temperature. At the top of each @code{.gr} -file in this directory is a list of parameters. These are of the form -@code{ = } and are located above the @code{r} versus @code{gr} -table. Included in these parameters is the temperature at which each PDF was measured at. -@float Figure,fig3.2.1-3 -@ScreenShot{images/ex_tutorial_params,png} -@caption{Parameters located at the top of the @code{SrFe2As2_150K.gr} file. Some parameters -included are temperature, wavelength, and composition.} -@end float -@item By running -@example -pdfmorph SrFe2As2_150K.gr . --multiple-targets --sort-by=temperature -@end example -we can sort the plotted @math{R_W} values by the temperature parameter included within each file. -@itemize -@item When the value of the parameter given to @code{--sort-by} is numerical, a line plot is generated. -@item Otherwise, a bar chart with the parameter values sorted in ASCII sort order is generated. -You can observe this behavior by using @code{inputfile} as the @code{--sort-by} parameter -instead of @code{temperature}. -@end itemize -@float Figure,fig3.2.1-4 -@ScreenShot{images/ex_tutorial_temp,png} -@caption{The @math{R_W} plotted against the temperature the target PDF was measured at.} -@end float -@item Between @math{192K} and @math{198K}, the @math{R_W} has a sharp change, which may be indicative of -a phase change. To be more certain, let us apply morphs to take into account isotropic expansion and differences -in incident flux (stretching and scaling). -@example -pdfmorph SrFe2As2_150K.gr . --scale=1 --stretch=0 --multiple-targets \ ---sort-by=temperature -@end example -The change in @math{R_W} has become more pronounced. -@itemize -@item Note that we are not applying the smear morph in this example as it takes a long time to refine and does -not significantly change the @math{R_W} values in this example. -@end itemize -@item We can also change what is being plotted in the ordinate using @code{--plot-parameter}. In our case, -it is useful to look at the @code{stretch} factor -@example -pdfmorph SrFe2As2_150K.gr . --scale=1 --stretch=0 --multiple-targets \ ---sort-by=temperature --plot-parameter=stretch -@end example -We can see that the stretch factor generally increases, but from @math{192K} to @math{198K}, there is no increase. -This means @code{PDFmorph} found that isotropic lattice expansion due to latent thermal effects (indicated -by an increase in the stretch factor) does not account for the change in @math{R_W} in this region. This is -highly suggestive of an alternative source of the dissimilarity such as a phase transition. In fact, there is a structural -phase transition from orthorhombic below @math{192K} to tetragonal above @math{198K}! More sophisticated analysis -can be done with @url{https://www.diffpy.org/products/pdfgui, PDFgui}. -@float Figure,fig3.2.1-5 -@ScreenShot{images/ex_tutorial_stretch,png} -@caption{The refined stretch factor for each target PDF. There is very little change between @math{192K} and -@math{198K}.} -@end float -@item Finally, let us save all the morphed PDFs into a directory named @code{savedMorphs}. -@example -pdfmorph SrFe2As2_150K.gr . --scale=1 --stretch=0 --multiple-targets \ ---sort-by=temperature --plot-parameter=stretch \ ---save=savedMorphs -@end example -Entering the directory with @code{cd} and viewing its contents with @code{ls}, -we see a file named @code{Morph_Reference_Table.txt} with data about the input morph -parameters and refined output parameters and a directory named @code{Morphs} containing -all the morphed PDFs. See the @code{--save-names-file} option to see how you can -set the names for these saved morphs! -@end enumerate - -@node Nanoparticle shape effect, , Performing multiple morphs, Extra tutorials -@subsection Nanoparticle shape effect -@cindex nanoparticle shape effect - -@menu -* Spherical shape:: -* Spheroidal shape:: -@end menu - -A nanoparticle’s finite size and shape can affect the shape of its PDF. -We can use PDFmorph to morph a bulk material PDF to simulate these shape effects. -Currently, the supported nanoparticle shapes include only spheres and spheroids. - -@itemize -@item Within the @code{additionalData} directory, @code{cd} into the @code{morphShape} -subdirectory. Inside, you will find a sample Nickel bulk material PDF @code{Ni_bulk.gr}. -This PDF comes from @url{https://github.com/Billingegroup/pdfttp_data, -@emph{Atomic Pair Distribution Function Analysis: A Primer}}. -Also in the directory are multiple @code{.cgr}, which are calculated Nickel nanoparticle -PDFs. -@float Figure,fig3.2.2-1 -@ScreenShot{images/ex_tutorial_shape_download,png} -@caption{The files within the @code{morphShape} directory.} -@end float -@item In the following sections, we apply shape effect morphs on the bulk material to -reproduce the calculated PDFs. -@end itemize - -Note that there are also support for morphing a nanoparticle PDF into bulk. For more information -see @ref{PDFmorph options}. When applying these inverse morphs it is recommended to set -@code{--rmax=psize} where @code{psize} is the longest diameter of the nanoparticle as data -beyond @code{psize} is noise. - -@node Spherical shape, Spheroidal shape, Nanoparticle shape effect, Nanoparticle shape effect -@subsubsection Spherical shape -@cindex spherical shape morph - -@enumerate -@item The @code{Ni_nano_sphere.cgr} file contains a generated spherical nanoparticle with unknown -radius. First, let us plot @code{Ni_bulk.gr} against @code{Ni_nano_sphere.cgr}. -@example -pdfmorph Ni_bulk.gr Ni_nano_sphere.cgr -@end example -@item Despite the two being the same material, the @math{R_W} is quite large. -To reduce the Rw, we will apply spherical shape effects onto the PDF. -However, in order to do so, we first need the radius of the spherical nanoparticle. -@item A nanoparticle cannot have bonds longer than the particle size. Thus, for @math{r} -beyond the spherical diameter, we expect the PDF amplitude to be close to zero. -On our plot, the nanoparticle PDF amplitude falls to zero around @math{r=22}. -Thus, the nanoparticle radius should be about half of that, or around @math{11}. -@float Figure,fig3.2.2.1-1 -@ScreenShot{images/ex_tutorial_shape_sphere_zoomed,png} -@caption{The PDF amplitude goes to zero between @math{r=21} and @math{r=22}.} -@end float -@item We are ready to perform a morph applying spherical shape effects. -To do so, we use the @code{--radius} parameter -@example -pdfmorph Ni_bulk.gr Ni_nano_sphere.cgr --radius=11 -a -@end example -We can see that the @math{R_W} value has decreased significantly from -@math{R_W = 1.422} to @math{R_W = 0.085232}. -@item Finally, let us refine by running the same command without the @code{-a} tag. -The refined radius should be @code{radius=12.183129}. -@end enumerate - -@node Spheroidal shape, , Spherical shape, Nanoparticle shape effect -@subsubsection Spheroidal shape -@cindex spheroidal shape morph - -@enumerate -@item The @code{Ni_nano_spheroid.cgr} file contains a calculated spheroidal Niickel nanoparticle. -Again, we can begin by plotting the bulk material against our nanoparticle. -@example -pdfmorph Ni_bulk.gr Ni_nano_spheroid.cgr -@end example -@item The nanoparticle shape of the calculated PDF is an oblate spheroid with equatorial -radius of about @math{12} and polar radius of about @math{6} (this information is contained -within the @code{Ni_nano_spheroid.cgr} file). To apply the spheroidal shape effects onto the -bulk, run -@example -pdfmorph Ni_bulk.gr Ni_nano_spheroid.cgr --radius=12 --pradius=6 -a -@end example -@itemize -@item The @code{--radius} option corresponds to the equatorial radius. -@item The @code{--pradius} option corresponds to the polar radius. -@end itemize -@item Run the same command without @code{-a} to refine. Refining should give -@code{radius=12.183129} and @code{pradius=6.279252}. -@end enumerate - -@page -@vskip 0pt plus 1filll -@node Available morphs, PDFmorph options, Quick start tutorial, Top -@chapter Available morphs -@cindex available morphs - -@menu -* Temperature-related morphs:: -* Shape-related morphs:: -@end menu - -In this section, we detail the available morphs and the theory behind when they can -(and should) be applied. For specifics on how to use these options in @code{PDFmorph}, -check out @ref{PDFmorph options} and the @ref{Tutorials}. - -@node Temperature-related morphs, Shape-related morphs, Available morphs, Available morphs -@section Temperature-related morphs -@cindex temperature-related morphs - -Comparing two PDFs of the same material measured at different temperatures can produce large -@math{R_W}s and signals in the difference curves. Though this can be due to a structural phase -transition across the measurements, structure-preserving changes such as isotropic expansion/compression -and thermal peak broadening/thinning can produce just as large @math{R_W} values. - -The following morph options are related to our discussion: -@itemize -@item @code{--stretch=STRETCH} - Stretch the abscissa by a factor @math{1+@code{STRETCH}}. -@item @code{--scale=SCALE} - Scale the plotted function by a factor @code{SCALE}. -@item @code{--smear=SMEAR} - Broaden the PDF peaks with a Gaussian smear of width (standard deviation) -@code{SMEAR}. -@end itemize - -@node Isotropic expansion, Thermal broadening, Temperature-related morphs, Temperature-related morphs -@subsection Isotropic expansion -@cindex isotropic expansion - -The effects of isotropic expansion/compression can be accounted for by scaling and stretching the PDF. -To prove this, we will make use of the (total) radial distribution function (RDF), denoted @math{R(r)}. -This function is related to the PDF through -@displaymath -G(r) = {R(r) \over r} - 4 \pi r \rho_0 \gamma_0(r), -@end displaymath -where @math{\rho_0} is the atomic number density the and @math{\gamma_0(r)} is the nanoparticle form factor -(see @ref{Shape-related morphs}). A partial RDF @math{R_i(r)} is defined such that @math{R_i(r)dr} gives -the number of atoms in the spherical shell bounded by @math{r} and @math{r + dr} centered at atom @math{i}. -The total RDF for an atomic system is the average of the partial RDFs of each atom in the system -@footnote{Farrow, C.L. and Billinge, S.J.L. (2009), Relationship between the atomic pair distribution -function and small-angle scattering: implications for modeling of nanoparticles. Acta Cryst. A, 65: 232-239. -@url{https://doi.org/10.1107/S0108767309009714}}. -@displaymath -R(r) = {1 \over @#\;atoms}\sum^{atoms}_{i} R_i(r). -@end displaymath -Therefore, the integral of the RDF from @math{a} to @math{b} gives the number of atomic pairs per atom with -a separation distance between @math{a} and @math{b}. - -When a material expands isotropically by a factor @math{\alpha}, all distances between pairs of atoms -increase by a factor of @math{\alpha} (expansion by a factor of @math{0 < \alpha < 1} is considered compression). -Therefore, the number of atomic pairs with separation distance between @math{a} and @math{b} before the expansion -should equal the number of atomic pairs with separation distance between @math{\alpha a} and @math{\alpha b} after. -Defining @math{R(r)} to be the RDF pre-expansion and @math{R'(r)} to be that post-expansion, -@displaymath -\int_a^b R(r)dr = \int_{\alpha a}^{\alpha b} R'(r)dr. -@end displaymath -A change of variables tells us -@displaymath -\int_a^b R(r)dr = \int_{\alpha a}^{\alpha b} {R(r/\alpha) \over \alpha}dr, -@end displaymath -and since these relations hold for all choices of @math{a \leq b}, -@displaymath -R'(r) = {R(r/\alpha) \over \alpha}. -@end displaymath - -The corresponding PDFs are -@displaymath -G(r) = {R(r) \over r} - 4\pi r\rho_0\gamma_0(r) -@end displaymath -pre-expansion, and -@displaymath -G'(r) = {R'(r) \over r} - 4\pi r \rho'_0\gamma'_0(r) = {{R(r/\alpha)} \over {\alpha r}} - 4\pi r \rho'_0\gamma'_0(r) -@end displaymath -post-expansion. Due to the expansion, the volume of the material has increased by @math{\alpha^3}, while the total number -of atoms remains the same, meaning -@displaymath -\rho'_0 = {1 \over \alpha^3}\rho_0, -@end displaymath -and the nanoparticle form function is scaled -@displaymath -\gamma_0'(r) = \gamma_0(r/\alpha) -@end displaymath -(see the bottom of @ref{Shape-related morphs}). - -Finally, we can conclude that the PDF after expansion follows -@displaymath -G'(r) = {{R(r/\alpha)} \over {\alpha r}} - 4\pi r {{\rho_0} \over {\alpha^3}} \gamma_0(r / \alpha) -= {{G(r/\alpha)} \over \alpha^2}, -@end displaymath -which is the original PDF scaled by a factor @math{1/\alpha^2} and stretched by @math{\alpha}. - -@node Thermal broadening, , Isotropic expansion, Temperature-related morphs -@subsection Thermal broadening -@cindex thermal broadening - -Peaks in the radial distribution functions (see @ref{Isotropic expansion}) obtained from measured PDFs have -approximately Gaussian shapes due to Debye-Waller effects. The variance of each peak is the mean square -atomic displacement factor (ADP), denoted @math{@={u^2}} which can depend on dynamic (temperature-dependent) -and static factors. Models, such as the Debye model, generally separate the two: @math{@={u^2} = -A(T) + A_{static}}, where @math{A(T)} increases with temperature. - -When a material consists of atoms with similar masses, the @math{A(T)} at each peak is approximately the -same at a fixed temperature (motivated below). Therefore, an increase in temperature only serves to increase -the ADP (and thus the variance of each Gaussian peak) by some fixed constant @math{\zeta^2}. -@code{PDFmorph} simulates this effect by converting the morphed PDF into an RDF, -convolving the RDF with a Gaussian of variance @math{\zeta^2} centered at @math{r=0}, -and converting back to a PDF. The convolution step increases the variance of each peak by @math{\zeta^2} exactly -@footnote{Bromiley, P. (2003). Products and Convolutions of Gaussian Distributions.}. - -Using the Debye model @footnote{Dinnebier, R.E. and Billinge, S.J.L. (2018). Overview and principles of -powder diffraction. In International Tables for Crystallography (eds C.P. Brock, T. Hahn, H. Wondratschek, -U. Müller, U. Shmueli, E. Prince, A. Authier, V. Kopský, D.B. Litvin, E. Arnold, D.M. Himmel, M.G. Rossmann, -S.R. Hall, B. McMahon, M.I. Aroyo, C.J. Gilmore, J.A. Kaduk, H. Schenk, C.J. Gilmore, J.A. Kaduk and H. Schenk). -@url{https://doi.org/10.1107/97809553602060000935}}, we can motivate the statement that @math{A(T)} is -similar for a material composed of similar-mass atoms. The model shows -@displaymath -A(T) = {{3h^2T^2} \over {4\pi^2Mk_B\theta_D^3}}\int_0^{\theta_D/T} {{x} \over {e^x - 1}} dx -+ {{3h^2} \over {16\pi^2Mk_B\theta_D}}, -@end displaymath -where @math{M} is the mass of the oscillating atom, -@math{\theta_D} is the Debye temperature of the (crystal) material, and @math{h} and @math{k_B} are Planck's -constant and Boltzmann's constant respectively. Thus, when the @math{M} for each atom is similar, -@math{A(T)} is also similar. Note also that @math{A(T)} is monotonically increasing -as a function of temperature. - -@node Shape-related morphs, , Temperature-related morphs, Available morphs -@section Shape-related morphs -@cindex shape-related morphs - -The shape and size of a nanoparticle can affect its electronic and optical properties -@footnote{Singh, M., Goyal, M., & Devlal, K. (2018). Size and shape effects on the band gap of semiconductor -compound nanomaterials. Journal of Taibah University for Science, 12(4), 470–475. -@url{https://doi.org/10.1080/16583655.2018.1473946}}. -@code{PDFmorph} contains tools to help a researcher identify the shape and size of a nanoparticle PDF given a PDF of a -bulk sample. The researcher should select a shape-related morph (listed below) associated with a particular shape and -provide the bulk sample PDF as the morphed PDF and nanoparticle PDF as the target. @code{PDFmorph} will then multiply the -nanoparticle form factor @math{\gamma(r)} for that particular shape to the bulk PDF and refine the parameters -(e.g. the radius for a spherical shape) to best match the target. Significant difference curve signals or @math{R_W}s -indicate large deviations from the desired shape, while small signals allow the user to extract size parameters -(e.g. the radius of the sphere) from the fit. - -This approach has been used to estimate diameters of spherical CdSe nanoparticles consistent -with those obtained from transmission electron microscopy, ultraviolet-visible spectroscopy, and photoluminescense -measurements @footnote{Masadeh, A. S., Božin, E. S., Farrow, C. L., Paglia, G., Juhas, P., Billinge, S. J. L., Karkamkar, -A., & Kanatzidis, M. G. (2007). Quantitative size-dependent structure and strain determination of CdSe nanoparticles -using atomic pair distribution function analysis. Phys. Rev. B, 76(11), 115413. -@url{https://doi.org/10.1103/PhysRevB.76.115413}}. - -The available shape morphs are listed below: -@itemize -@item @code{--radius=RADIUS} - Multiply the PDF by the nanoparticle form factor for a sphere of radius @code{RADIUS}. -If used with @code{--pradius}, multiply the PDF by the nanoparticle form factor for a spheroid of equatorial radius -@code{RADIUS} and polar radius @code{PRADIUS}. -@itemize -@item The sphere form factor was computed by Kodama et al. @footnote{Kodama, K., Iikubo, S., Taguchi, T., & -Shamoto, S. (2006). Finite size effects of nanoparticles on the atomic pair distribution functions. -Acta Crystallographica Section A, 62(6), 444–453. @url{https://doi.org/10.1107/S0108767306034635}}. -@end itemize -@item @code{--pradius=PRADIUS} - Multiply the PDF by the nanoparticle form factor for a spheroid of equatorial radius -@code{RADIUS} and polar radius @code{PRADIUS}. -@itemize -@item The spheroid form factor was computed by Lei et al. @footnote{Lei, M., de Graff, A. M. R., Thorpe, M. F., Wells, -S. A., & Sartbaeva, A. (2009). Uncovering the intrinsic geometry from the atomic pair distribution function of -nanomaterials. Phys. Rev. B, 80(2), 024118. @url{https://doi.org/10.1103/PhysRevB.80.024118}}. -@end itemize -@item @code{--iradius=IRADIUS} - Divide the PDF by the nanoparticle form factor for a sphere of radius @code{IRADIUS}. -If used with @code{--ipradius}, divide the PDF by the nanoparticle form factor for a spheroid of equatorial radius -@code{IRADIUS} and polar radius @code{IPRADIUS}. -@item @code{--ipradius=IPRADIUS} - Divide the PDF by the nanoparticle form factor for a spheroid of equatorial radius -@code{IRADIUS} and polar radius @code{IPRADIUS}. -@end itemize - -In the rest of this section, we will detail how the nanoparticle form factor is computed. -We first need to define the shape function @math{s\vec{r}}, which is @math{1} within the nanoparticle and -@math{0} outside. The unaveraged particle form factor @math{\gamma_0(\vec{r})} is the autocorrelation -of this shape function averaged over the nanoparticle volume @math{V}. -@displaymath -\gamma_0(\vec{r}) = {1 \over V} \int \int \int s(\vec{r}')s(\vec{r}'+\vec{r})d\vec{r}'. -@end displaymath -In this manual, we refer to the angle-averaged version, denoted @math{\gamma_0(r)}, as the nanoparticle form factor. -@displaymath -\gamma_0(r) = {{\int d\phi \int d\theta \sin(\theta)r^2\gamma_0(\vec{r})} \over {\int d\phi \int d\theta r^2\sin(\theta)}}. -@end displaymath -This form factor is particularly useful as one can approximate the nanoparticle PDF @math{G_{nano}(r)} -by multiplying the proper nanoparticle form factor with the bulk PDF @math{G_{bulk}(r)} -@footnote{Farrow, C.L. and Billinge, S.J.L. (2009), Relationship between the atomic pair distribution function and -small-angle scattering: implications for modeling of nanoparticles. Acta Cryst. A, 65: 232-239. -@url{https://doi.org/10.1107/S0108767309009714}} -as follows -@displaymath -G_{nano}(r) = \gamma(r)G_{bulk}(r). -@end displaymath - -Finally, an important property of the nanoparticle form factor @math{\gamma_0(r)} that we use in @ref{Isotropic expansion} -is that, after undergoing isotropic expansion by a factor @math{\alpha}, the new form factor @math{\gamma'(r)} is a stretched -version of the original form factor: @math{\gamma'_0(r) = \gamma_0(r / \alpha)}. To show this, consider the new shape function -@math{s'(\alpha \vec{r}) = s(\vec{r})} as each point @math{\vec{r}} pre-expansion is mapped to a point @math{\alpha\vec{r}} -post-expansion. The volume of the nanoparticle also increases by a factor @math{\alpha^3}, so -@displaymath -\gamma'_0(\vec{r}) = {1 \over {\alpha^3 V}} \int \int \int s'(\vec{r}')s'(\vec{r}'+\vec{r})d\vec{r}'. -@end displaymath -Applying a change of variables @math{\vec{r}' \rightarrow \vec{r}' / \alpha} gives -@displaymath -\gamma'_0(\vec{r}) = {1 \over {\alpha^3 V}} \int \int \int s'(\alpha \vec{r}')s'(\alpha \vec{r}'+\vec{r})\alpha^3d\vec{r}', -@end displaymath -and substituting @math{s'(\alpha \vec{r}) = s(\vec{r})} gives -@displaymath -\gamma'_0(\vec{r}) = {1 \over V} \int \int \int s(\vec{r}')s(\vec{r}'+\vec{r}/\alpha)d\vec{r}' -= \gamma_0(\vec{r} / \alpha). -@end displaymath -Taking the angle-averaged integrals gives the desired relation @math{\gamma'_0(r) = \gamma'_0(r/\alpha)}. - -@page -@vskip 0pt plus 1filll -@node PDFmorph options, Index, Available morphs, Top -@chapter PDFmorph options -@cindex pdfmorph options - -In this section we describe all the options available to use in the -@code{PDFmorph} program. Without options, the @code{PDFmorph} program -is run with the command -@example -pdfmorph -@end example -@noindent where morphs will be applied to the morphed PDF in attempt to minimize -the residual with the target PDF. - -@noindent @code{-h, --help} -@* @indent Show a brief summary of all the options listed in this section. - -@noindent @code{-V, --version} -@* @indent Show the program version (does not run the program). - -@noindent @code{-s NAME, --save=NAME} -@* @indent Save the morphed PDF into a file named @code{NAME}. You can use -@code{-} to save to @code{stdout} instead. -When you have the @code{--multiple-targets} tag enabled, multiple morphed PDFs are -generated. Using this command with the @code{--multiple-targets} tag will save all -these morphs into a directory named @code{NAME} as well as a @code{.txt} -file summary of refined morph parameters (if applicable) and @math{R_W} -for each morph done. To specify names for each saved PDF file, use the -@code{--save-names-file} option. - -@noindent @code{-v, --verbose} -@* @indent Increase the amount of information saved to the file(s) generated -by @code{--save}. Without this option enabled, only the morphed PDF table will be -saved (the table of @math{r} and corresponding @math{G(r)} values). When enabled, -information about the input and refined morph parameters (when applicable) and -the @math{R_W} and Pearson correlation coefficient will be saved as parameters -above the PDF table. - -@noindent @code{--rmin=RMIN} -@* @indent The minimum @math{r}-value to use for PDF comparisons and manipulations. - -@noindent @code{--rmax=RMAX} -@* @indent The maximum @math{r}-value to use for PDF comparisons and manipulations. - -@noindent @code{--pearson} -@* @indent When enabled, refinement will seek only to maximize the Pearson correlation -coefficient between the two PDFs. - -@noindent @code{--addpearson} -@* @indent When enabled, refinement will seek to both maximize the Pearson correlation -coefficient and minimize the residual between the two PDFs. - -@noindent @titlefont{Morphs and manipulations} - -These options select the morphs and manipulations that are to be applied to -the morphed PDF. The passed values will be refined unlesss specifically excluded with the -@code{--apply} or @code{--exclude} options. If no morphs are selected, the morphed PDF will -be unchanged and plotted against the target PDF. - -@noindent @code{-a, --apply} -@* @indent Apply the morph but do not refine the morph parameter value. -When this is not enabled, @code{PDFmorph} will automatically refine the -morph parameters for all morph options below. - -@noindent @code{-x MORPH, --exclude=MORPH} -@* @indent Do not refine the morph named @code{MORPH}. Note that the input @code{MORPH} -must be lower case and match exactly the name of the morph option that you wish not to refine. -For example, running -@example -pdfmorph --scale=2 --smear=0.1 --exclude=scale -@end example -@noindent will scale the morphed PDF by exactly @math{2}, but will refine the -parameter @math{0.1} for smear. However, @code{--exclude=Scale} will not stop -@code{--scale=2} from being refined. - -@noindent @code{--scale=SCALE} -@* @indent Apply a scale factor @code{SCALE} to the function being plotted. For instance, -scaling @math{G(r)} by @code{SCALE} will return @math{@code{SCALE}*G(r)}. - -@noindent @code{--smear=SMEAR} -@* @indent Smear the PDF peaks with a Gaussian of width (standard deviation) @math{abs(@code{SMEAR})}. -This input can be negative, but will have the same effect as its absolute value. This function is designed -only for use on PDFs. This operation assumes the RDF (see @ref{Available morphs}) peaks are approximately -Gaussian and works by converting the PDF to an RDF, convoluting a Gaussian of width @code{SMEAR} with the RDF, -and converting back to the PDF. This conversion requires a parameter @code{BASELINESLOPE} which will be -refined if not provided by the user in the @code{--slope} option. - -@noindent @code{--stretch} -@* @indent Stretch the function being plotted along the abscissa by a factor of @math{1 + @code{STRETCH}}. -For example, if the original function is @math{G(r)}, the stretch returns @math{g(r/(1+@code{STRETCH}))}. -The returned PDF will always only be defined between @code{RMIN} and @code{RMAX} (see @code{--rmin} -and @code{--rmax}). The @code{STRETCH} coefficient must be larger than @math{-1} and values in the -range @math{(-1, 0)} will compress the function and set the remaining portion of the function up to -@code{RMAX} as zero. - -@noindent @code{--slope=BASELINESLOPE} -@* @indent The slope of the baseline used when applying the smear factor. Unless excluded using @code{--apply} -or @code{--exclude}, it will be refined whenever @code{--smear} is used, even if @code{--smear} is not being refined. -The equation @math{@code{BASELINESLOPE}=4 \pi r \rho_0 \gamma_0)} can be used if the atomic number density -@math{\rho_0} and the nanoparticle form factor @math{\gamma_0} is known for the morphed PDF. - -@noindent @code{--qdamp=QDAMP} -@* @indent Dampen the PDF by a factor @code{QDAMP}. A limited @math{Q}-resolution of the diffractometer -requires us to apply a Gaussian dampening envelope centered at @math{r=0} with width (standard deviation) -@code{QDAMP}. This envelop is directly multiplied to the PDF. - -@noindent @code{--radius=RADIUS} -@* @indent Apply the nanoparticle form factor @math{\gamma_0} for a sphere of radius @code{RADIUS}. -If @code{PRADIUS} is also specified, instead apply the characteristic function of a spheroid with -equatorial radius @code{RADIUS} and polar radius @code{PRADIUS}. - -@noindent @code{--pradius=PRADIUS} -@* @indent If @code{RADIUS} is also specified, see @code{--radius}. Otherwise, apply the characteristic -function of a sphere with radius @code{PRADIUS}. - -@noindent @code{--iradius=IRADIUS} -@* @indent Apply the inverse characteristic function @math{1/\gamma_0} of a sphere of radius @code{IRADIUS}/ -If @code{IPRADIUS} is also specified, instead apply the characteristic function of a spheroid with -equatorial radius @code{IRADIUS} and polar radius @code{PRADIUS}. - -@noindent @code{--ipradius=IPRADIUS} -@* @indent If @code{IRADIUS} is also specified, see @code{--iradius}. Otherwise, apply the characteristic -function of a sphere with radius @code{IPRADIUS}. - -@noindent @titlefont{@b{Plot options}} - -These options control plotting. The morphed and target PDFs will be plotted against each other with a -difference curve shown below. The following changes occur when @code{--multiple-targets} is enabled. -(1) The @math{R_W} for each morphed PDF compared to the target will be plotted unless -another parameter is specified by @code{--plot-parameter}. (2) The plot will be a bar chart -where the abscissa names are the file names of the target PDFs unless otherwise specified by -@code{--sort-by}. If the parameter given to @code{--sort-by} has numerical value, the plot -will be a line chart; otherwise, a bar chart the parameter values as the abscissa names will -be plotted. By default, ASCII sort order is used for the bar chart abscissa names, but -@code{--reverse} can be used to reverse the order. - -@noindent @code{-n, --noplot} -@* @indent Do not display a plot if enabled. Otherwise, show a plot. - -@noindent @code{--mlabel=MLABEL} -@* @indent Set the label for the morphed PDF to @code{MLABEL} on the plot. If not specified, -the morphed file name will be used as the label. - -@noindent @code{--tlabel=TLABEL} -@* @indent Set the label for the target PDF to @code{TLABEL} on the plot. If not specified, -the target file name will be used as the label. - -@noindent @code{--pmin=PMIN} -@* @indent The minimum @math{r}-value (abscissa) to plot. If not specified, @code{RMIN} will be used. - -@noindent @code{--pmax=PMAX} -@* @indent @indent The maximum @math{r}-value (abscissa) to plot. If not specified, @code{RMAX} will be used. - -@noindent @code{--maglim=MAGLIM} -@* @indent The function @math{G(r)} will be magnified by @code{MAG} for @math{r>@code{MAGLIM}}. This may -be useful as PDF amplitude can get very small for large @math{r}. No magnification will take place if -@code{--maglim} is not specified. - -@noindent @code{--mag=MAG} -@* @indent See @code{--maglim}. No magnification will take place if @code{--maglim} is not specified. - -@noindent @code{--lwidth=LWIDTH} -@* @indent Set the line thickness of the plotted curves. If not specified, it will default to @math{1.5}. - -@noindent @titlefont{@b{Multiple morphs}} - -@code{PDFmorph} allows one to morph one PDF against multiple different targets when @code{--multiple-targets} -is enabled. See @code{-s} and the description under "Plot options" for how saving and plotting -change when @code{--multiple-targets} is enabled. - -@noindent @code{--multiple-targets} -@* @indent Changes usage of @code{PDFmorph} to -@example -pdfmorph -@end example -@noindent where the PDF in the file @code{MORPHED_FILE} will be morphed with each (PDF) file -in the directory @code{TARGET_DIRECTORY} as the target. Files in @code{TARGET_DIRECTORY} will -be sorted in ASCII sort order order unless a sorting parameter is specified by @code{sort-by}. - -@noindent @code{--sort-by=FIELD} -@* @indent Used with @code{--multiple-targets}. Sort the files in @code{TARGET_DIRECTORY} by some parameter -named @code{FIELD}. Parameters can be specified within each target PDF file by lines of the form -@code{ = } in the header (anywhere above the @math{r} versus @math{G(r)} -data table). @code{PDFmorph} will attempt to find a parameter named @code{FIELD} using a -case-insensitive search. Numerical @code{PARAM_VALUE} will be sorted in ascending order and -non-numerical ones will be sorted in ASCII sort order. - -@noindent @code{--reverse} -@* @indent Used with @code{--multiple-targets}. Sort the files in @code{TARGET_DIRECTORY} in reverse -ASCII sort order. If a parameter is given by @code{--sort-by}, reverse the order given by -@code{--sort-by}. - -@noindent @code{--serial-file=SERIALFILE} -@* @indent Used with @code{--multiple-targets} and @code{--sort-by}. Look for @code{FIELD} in a serial -file named @code{SERIALFILE} instead. Only serial file types supported by -@url{https://www.diffpy.org/diffpy.utils, diffpy.utils} such as @code{.json} are allowed. - -@noindent @code{--save-names-file=NAMESFILE} -@* @indent Used with @code{--multiple-targets} and @code{-s}. Specify names for each manipulated PDF when -saving using a serial file named @code{NAMESFILE}. The format of @code{NAMESFILE} should be -as follows: (1) Each target PDF file name is an entry in @code{NAMESFILE}. (2) For each entry, -there should be a key @code{save_morph_as} whose value specified the name to save the manipulated -PDF as. An example @code{.json} @code{NAMESFILE} is below. -@example -@{ - "target1.gr": @{ - "save_morph_as": "name.extension" - @}, - "target2.gr": @{ - "save_morph_as": "another_name.extension", - "other_information": "[optional]" - @}, - "target3.gr": @{ - "SaVe_MoRph_As": "this_also_works.extension", - "note": "Capitalization does NOT matter. This is case insensitive." - @} -@} -@end example -@noindent Only serial file types supported by @url{https://www.diffpy.org/diffpy.utils, diffpy.utils} -such as @code{.json} are allowed. - -@noindent @code{--plot-parameter=PLOTPARAM} -@* @indent Used with @code{--multiple-targets} and when plotting is enabled. Choose a parameter @code{PLOTPARAM} -to plot for each morph. When not specified, the @math{R_W} values for each morphed PDF compared to the -target PDFs will be plotted. This option is not case sensitive meaning @code{--plot-parameter=Scale} and -@code{--plot-parameter=scale} will both cause the parameter @code{scale} to be plotted. - -@c End TexInfo file -@node Index, Top -@unnumbered Index - -@printindex cp - -@bye diff --git a/docs/manual/redistribution.texinfo b/docs/manual/redistribution.texinfo deleted file mode 100644 index 03169398..00000000 --- a/docs/manual/redistribution.texinfo +++ /dev/null @@ -1,13 +0,0 @@ -Redistribution and use in source and binary forms, with or without -modification, are permitted provided that the following conditions are met: - -@itemize -@item Redistributions of source code must retain the above copyright notice, this -list of conditions and the following disclaimer. -@item 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. -@item 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. -@end itemize diff --git a/docs/source/conf.py b/docs/source/conf.py deleted file mode 100644 index 64a5c046..00000000 --- a/docs/source/conf.py +++ /dev/null @@ -1,328 +0,0 @@ -#!/usr/bin/env python -# -*- coding: utf-8 -*- -# -# diffpy.morph 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 -# containing dir. -# -# Note that not all possible configuration values are present in this -# autogenerated file. -# -# 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.morph") -except Exception: - fullversion = "No version found. The correct version will appear in the released version." # noqa: E501 - -# Import modules referenced in documentation -# (resolves `WARNING: autodoc: failed to import module`) -autodoc_mock_imports = [ - "diffpy.utils", -] - -# 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 -# 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 = "Sangjoon Lee, Simon Billinge, Billinge Group members" - -# -- General configuration ------------------------------------------------ - -# If your documentation needs a minimal Sphinx version, state it here. -# needs_sphinx = '1.0' - -# Add any Sphinx extension module names here, as strings. They can be -# extensions coming with Sphinx (named 'sphinx.ext.*') or your custom -# ones. -extensions = [ - "sphinx.ext.autodoc", - "sphinx.ext.napoleon", - "sphinx.ext.todo", - "sphinx.ext.viewcode", - "sphinx.ext.intersphinx", - "sphinx_rtd_theme", - "sphinx_copybutton", - "m2r", -] - -# Add any paths that contain templates here, relative to this directory. -templates_path = ["_templates"] - -# The suffix(es) of source filenames. -# You can specify multiple suffix as a list of string: -# -source_suffix = [".rst", ".md"] - -# The encoding of source files. -# source_encoding = 'utf-8-sig' - -# The master toctree document. -master_doc = "index" - -# General information about the project. -project = "diffpy.morph" -copyright = "%Y, The Trustees of Columbia University in the City of New York" - -# 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. - -# The short X.Y version. -version = "".join(fullversion.split(".post")[:1]) -# The full version, including alpha/beta/rc tags. -release = fullversion - -# The language for content autogenerated by Sphinx. Refer to documentation -# for a list of supported languages. -# language = None - -# There are two options for replacing |today|: either, you set today to some -# non-false value, then it is used: -# today = '' -today = time.strftime("%B %d, %Y", time.localtime()) -year = today.split()[-1] -# Else, today_fmt is used as the format for a strftime call. -# today_fmt = '%B %d, %Y' -# 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"] - -# The reST default role (used for this markup: `text`) to use for all -# documents. -# default_role = None - -# If true, '()' will be appended to :func: etc. cross-reference text. -# add_function_parentheses = True - -# If true, the current module name will be prepended to all description -# unit titles (such as .. function::). -# add_module_names = True - -# If true, sectionauthor and moduleauthor directives will be shown in the -# output. They are ignored by default. -# show_authors = False - -# The name of the Pygments (syntax highlighting) style to use. -pygments_style = "sphinx" - -# A list of ignored prefixes for module index sorting. -modindex_common_prefix = ["diffpy.morph"] - -# Display all warnings for missing links. -nitpicky = True - -# -- Options for HTML output ---------------------------------------------- - -# The theme to use for HTML and HTML Help pages. See the documentation for -# a list of builtin themes. -# -html_theme = "sphinx_rtd_theme" - -html_context = { - "display_github": True, - "github_user": "diffpy", - "github_repo": "diffpy.morph", - "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. -# -html_theme_options = { - "navigation_with_keys": "true", -} - -# Add any paths that contain custom themes here, relative to this directory. -# html_theme_path = [] - -# The name for this set of Sphinx documents. If None, it defaults to -# " v documentation". -# html_title = None - -# A shorter title for the navigation bar. Default is the same as html_title. -# html_short_title = None - -# The name of an image file (relative to this directory) to place at the top -# of the sidebar. -# html_logo = None - -# The name of an image file (within the static path) to use as favicon of the -# docs. This file should be a Windows icon file (.ico) being 16x16 or 32x32 -# pixels large. -# html_favicon = None - -# Add any paths that contain custom static files (such as style sheets) here, -# relative to this directory. They are copied after the builtin static files, -# so a file named "default.css" will overwrite the builtin "default.css". -# html_static_path = ['_static'] - -# 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 = [] - -# If not '', a 'Last updated on:' timestamp is inserted at every page bottom, -# using the given strftime format. -# html_last_updated_fmt = '%b %d, %Y' - -# If true, SmartyPants will be used to convert quotes and dashes to -# typographically correct entities. -# html_use_smartypants = True - -# Custom sidebar templates, maps document names to template names. -# html_sidebars = {} - -# Additional templates that should be rendered to pages, maps page names to -# template names. -# html_additional_pages = {} - -# If false, no module index is generated. -# html_domain_indices = True - -# If false, no index is generated. -# html_use_index = True - -# If true, the index is split into individual pages for each letter. -# html_split_index = False - -# If true, links to the reST sources are added to the pages. -# html_show_sourcelink = True - -# If true, "Created using Sphinx" is shown in the HTML footer. Default is True. -# html_show_sphinx = True - -# If true, "(C) Copyright ..." is shown in the HTML footer. Default is True. -# html_show_copyright = True - -# If true, an OpenSearch description file will be output, and all pages will -# contain a tag referring to it. The value of this option must be the -# base URL from which the finished HTML is served. -# html_use_opensearch = '' - -# This is the file name suffix for HTML files (e.g. ".xhtml"). -# html_file_suffix = None - -# Output file base name for HTML help builder. -basename = "diffpy.morph".replace(" ", "").replace(".", "") -htmlhelp_basename = basename + "doc" - - -# -- Options for LaTeX output --------------------------------------------- - -latex_elements = { - # The paper size ('letterpaper' or 'a4paper'). - # 'papersize': 'letterpaper', - # The font size ('10pt', '11pt' or '12pt'). - # 'pointsize': '10pt', - # Additional stuff for the LaTeX preamble. - # 'preamble': '', -} - -# Grouping the document tree into LaTeX files. List of tuples -# (source start file, target name, title, -# author, documentclass [howto, manual, or own class]). -latex_documents = [ - ( - "index", - "diffpy.morph.tex", - "diffpy.morph Documentation", - ab_authors, - "manual", - ), -] - -# The name of an image file (relative to this directory) to place at the top of -# the title page. -# latex_logo = None - -# For "manual" documents, if this is true, then toplevel headings are parts, -# not chapters. -# latex_use_parts = False - -# If true, show page references after internal links. -# latex_show_pagerefs = False - -# If true, show URL addresses after external links. -# latex_show_urls = False - -# Documents to append as an appendix to all manuals. -# latex_appendices = [] - -# If false, no module index is generated. -# latex_domain_indices = True - - -# -- Options for manual page output --------------------------------------- - -# One entry per manual page. List of tuples -# (source start file, name, description, authors, manual section). -man_pages = [ - ( - "index", - "diffpy.morph", - "diffpy.morph Documentation", - ab_authors, - 1, - ) -] - -# If true, show URL addresses after external links. -# man_show_urls = False - - -# -- Options for Texinfo output ------------------------------------------- - -# Grouping the document tree into Texinfo files. List of tuples -# (source start file, target name, title, author, -# dir menu entry, description, category) -texinfo_documents = [ - ( - "index", - "diffpy.morph", - "diffpy.morph Documentation", - ab_authors, - "diffpy.morph", - "One line description of project.", - "Miscellaneous", - ), -] - -# Documents to append as an appendix to all manuals. -# texinfo_appendices = [] - -# If false, no module index is generated. -# texinfo_domain_indices = True - -# How to display URL addresses: 'footnote', 'no', or 'inline'. -# texinfo_show_urls = 'footnote' - -# If true, do not generate a @detailmenu in the "Top" node's menu. -# texinfo_no_detailmenu = False - - -# Example configuration for intersphinx: refer to the Python standard library. -# intersphinx_mapping = {'http://docs.python.org/': None} diff --git a/docs/source/images/ex_tutorial_bar.png b/docs/source/images/ex_tutorial_bar.png deleted file mode 100644 index 260b0a7e..00000000 Binary files a/docs/source/images/ex_tutorial_bar.png and /dev/null differ diff --git a/docs/source/images/ex_tutorial_temp.png b/docs/source/images/ex_tutorial_temp.png deleted file mode 100644 index c9bdedc3..00000000 Binary files a/docs/source/images/ex_tutorial_temp.png and /dev/null differ diff --git a/docs/source/images/qs_tutorial_morphed.png b/docs/source/images/qs_tutorial_morphed.png deleted file mode 100644 index 96458a59..00000000 Binary files a/docs/source/images/qs_tutorial_morphed.png and /dev/null differ diff --git a/docs/source/images/qs_tutorial_scaled.png b/docs/source/images/qs_tutorial_scaled.png deleted file mode 100644 index ff50a254..00000000 Binary files a/docs/source/images/qs_tutorial_scaled.png and /dev/null differ diff --git a/docs/source/images/qs_tutorial_unmorphed.png b/docs/source/images/qs_tutorial_unmorphed.png deleted file mode 100644 index 1747d318..00000000 Binary files a/docs/source/images/qs_tutorial_unmorphed.png and /dev/null differ diff --git a/environment.yml b/environment.yml deleted file mode 100644 index 582b2ccc..00000000 --- a/environment.yml +++ /dev/null @@ -1,6 +0,0 @@ -name: diffpy.morph -channels: - - conda-forge -dependencies: - - python=3 - - pip diff --git a/funcxy.html b/funcxy.html new file mode 100644 index 00000000..d2871f3c --- /dev/null +++ b/funcxy.html @@ -0,0 +1,275 @@ + + + + + + + + + Using funcxy with Commonly-Used Diffraction Software — diffpy.morph 0.0.1 documentation + + + + + + + + + + + + + + + + + + +
+ + +
+ +
+
+
+
    +
    • +
  • Using funcxy with Commonly-Used Diffraction Software
    • +
  • + Edit on GitHub +
    • +
+
+
+
+
+ +
+

Using funcxy with Commonly-Used Diffraction Software

+

The general xy morph funcxy can be used to tune parameters +of many popular diffraction software functions.

+

Below, we give templates for how one can use funcxy +with PDFgetx3 +and PyFai.

+
+

Getting a Better PDF with PDFgetx3

+

In PDFgetx3, the PDFGetter takes in a 1D diffraction +pattern I(Q) and returns a PDF G(r).

+
+
There are many parameters you can specify, such as
    +

  • qmin: Lower Q-cutoff for the Fourier transform giving the PDF

    • +

  • qmax: Upper Q-cutoff for the Fourier transform giving the PDF

    • +

  • qmaxinst: Upper Q-boundary for meaningful signal

    • +

  • rpoly: Approximately the low-r bound of meaningful G(r) values

    • +
+
+
+

Furthermore, you can supply a background file backgroundfile +and subtract a scaled version of the background file by the +scaling factor bgscale.

+

We will showcase an example of how one would refine over the +PDFGetter parameters using funcxy to obtain a PDF.

+

Let’s say you have a measured I(Q) with Q in angstroms of +glass (composition SiO2) named sample.chi taken on a +kapton background. We want to match a target calculated PDF G(r) +stored in a file named target.cgr. +Let’s also say we have a measured I(Q) of the +kapton background background.chi.

+
from diffpy.pdfgetx.pdfgetter import PDFGetter
+from diffpy.morph.morphpy import morph_arrays
+from diffpy.utils.parsers.loaddata import loadData
+
+pg = PDFGetter()
+
+backgroundfile = "background.chi"
+composition = "SiO2"
+
+
+def wrap(x, y, **kwargs):
+    xy_out = pg.__call__(
+                    x=x, y=y, dataformat="QA",
+                    composition=composition,
+                    backgroundfile=backgroundfile,
+                    **kwargs
+                )
+    r = xy_out[0]
+    gr = xy_out[1]
+    return (r, gr)
+
+
+sample_iq = loadData("sample.chi")
+target_gr = loadData("target.cgr")
+params_to_morph = {
+    "bgscale": 1.0,
+    "qmin": 0.0, "qmax": 25.0,
+    "qmaxinst": 25.0, "rpoly": 0.9
+}
+
+morph_info, morphed_gr = morph_arrays(
+                                sample_iq, target_gr,
+                                funcxy=(wrap, params_to_morph)
+                            )
+
+
+

You can now plot morphed_gr against your target_gr to see +how well your morphing refinement of the PDF-getting parameters +as done! +To see what the refined values of the parameters are, +print out morph_info. +You can freely add and remove entries in +params_to_morph to include or not include them as +parameters to refine over.

+

If you expect to see thermal effect differences between your +measured PDF and target_gr, you can also include +the stretch, scale, and smear morphs in your +call to morph_arrays.

+
+
+

Performing Detector Calibration with PyFai

+

When performing azimuthal integration, it is important to +ensure your beam center and detector distances are calibrated. +However, it is possible that they have shifted +across measurements. Here, we will use morphing to the rescue!

+

Let’s say we just measured a diffraction pattern stored +as a NumPy object in diffraction_image.npy, but some +of the detector geometries are off. +Our azimuthally integrated sample.chi looks a bit off. +Before this measurement, you measured an amazing +I(Q) pattern target.chi with a perfectly calibrated +sample-to-detector distance and beam center. +We will use morphing to try to match the integration of +the 2D pattern to the target 1D function.

+

For the integration, we will need some information, such as +the wavelength of the beam, +the size of each pixel in the 2D image +(pixel1 is the horizontal length in meters and +pixel2 is the vertical length in meters), +and a guess of the beam center. +This information can be found on the +PyFai documentation. +For our example, let’s say we have a 1024``x``1024 pixel image +where each pixel is a 100 micron by 100 micron region, and +our wavelength was 1.11 angstroms.

+
import numpy as np
+import pyFAI.integrator.azimuthal as pyfai
+import pyFAI.detectors as pfd
+from diffpy.morph.morphpy import morph_arrays
+from diffpy.utils.parsers.loaddata import loadData
+
+pattern_2d = np.load("diffraction_image.npy")
+wavelength = 0.1110e-9  # in m
+pixel1 = 1e-4  # in m
+pixel2 = 1e-4  # in m
+cent_x = 511   # in number of pixels
+cent_y = 511   # in number of pixels
+
+ai = pyfai.AzimuthalIntegrator()
+ai.wavelength = wavelength
+detector = pfd.Detector()
+detector.max_shape = pattern_2d.shape
+
+
+def wrap(x, y, sample_to_detector_dist, cent_offset_x, cent_offset_y):
+    detector.pixel1 = pixel1
+    detector.pixel2 = pixel2
+    ai.detector = detector
+
+    ai.setFit2D(
+        directDist=sample_to_detector_dist,
+        centerX=cent_x+cent_offset_x,
+        centerY=cent_y+cent_offset_y
+    )
+
+    return ai.integrate1d_ng(
+            pattern_2d,
+            npt=1000, unit="q_A^-1",
+            method="mean"
+        )
+
+
+params_to_morph = {
+    "sample_to_detector_dist": 60,  # in mm
+    "cent_offset_x": 0,  # in number of pixels
+    "cent_offset_y": 0  # in number of pixels
+}
+
+sample_chi = loadData("sample.chi")
+target_chi = loadData("target.chi")
+
+morph_info, morphed_chi = morph_arrays(
+                                sample_chi, target_chi,
+                                funcxy=(wrap, params_to_morph)
+                            )
+
+
+

You can now plot morphed_chi against your target_chi +to see if the refinement has helped in the calibration! +To see the calibrated values, you can print out morph_info.

+

If you would like to morph over other PyFai parameters +(e.g. rot1, tilt, wavelength), +you can adjust the wrapper function wrap to take in +these parameters.

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

© Copyright 2026, The Trustees of Columbia University in the City of New York.

+
+ + Built with Sphinx using a + theme + provided by Read the Docs. + + +
+
+
+
+
+ + + + \ No newline at end of file diff --git a/genindex.html b/genindex.html new file mode 100644 index 00000000..090a848a --- /dev/null +++ b/genindex.html @@ -0,0 +1,902 @@ + + + + + + + + Index — diffpy.morph 0.0.1 documentation + + + + + + + + + + + + + + + + + + +
+ + +
+ +
+
+
+ +
+
+
+
+ + +

Index

+ +
+ A + | B + | C + | D + | E + | F + | G + | H + | L + | M + | N + | P + | R + | S + | T + | X + | Y + +
+

A

+ + +
+ +

B

+ + +
+ +

C

+ + + +
+ +

D

+ + + +
    +
  • deserialize() (in module diffpy.morph.tools) +
    • +
  • + diffpy.morph + +
    • +
  • + diffpy.morph.log + +
    • +
  • + diffpy.morph.morph_api + +
    • +
  • + diffpy.morph.morph_helpers + +
    • +
  • + diffpy.morph.morph_helpers.transformpdftordf + +
    • +
  • + diffpy.morph.morph_helpers.transformrdftopdf + +
    • +
  • + diffpy.morph.morph_io + +
    • +
  • + diffpy.morph.morphapp + +
    • +
  • + diffpy.morph.morphpy + +
    • +
  • + diffpy.morph.morphs + +
    • +
  • + diffpy.morph.morphs.morph + +
    • +
  • + diffpy.morph.morphs.morphchain + +
    • +
    +
  • + diffpy.morph.morphs.morphfuncy + +
    • +
  • + diffpy.morph.morphs.morphishape + +
    • +
  • + diffpy.morph.morphs.morphresolution + +
    • +
  • + diffpy.morph.morphs.morphrgrid + +
    • +
  • + diffpy.morph.morphs.morphscale + +
    • +
  • + diffpy.morph.morphs.morphshape + +
    • +
  • + diffpy.morph.morphs.morphshift + +
    • +
  • + diffpy.morph.morphs.morphsmear + +
    • +
  • + diffpy.morph.morphs.morphsqueeze + +
    • +
  • + diffpy.morph.morphs.morphstretch + +
    • +
  • + diffpy.morph.plot + +
    • +
  • + diffpy.morph.refine + +
    • +
  • + diffpy.morph.tools + +
    • +
+ +

E

+ + + +
+ +

F

+ + +
+ +

G

+ + + +
+ +

H

+ + + +
+ +

L

+ + +
+ +

M

+ + + +
+ +

N

+ + +
+ +

P

+ + + +
+ +

R

+ + + +
+ +

S

+ + +
+ +

T

+ + + +
+ +

X

+ + + +
+ +

Y

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

© Copyright 2026, The Trustees of Columbia University in the City of New York.

+
+ + Built with Sphinx using a + theme + provided by Read the Docs. + + +
+
+
+
+
+ + + + \ No newline at end of file diff --git a/index.html b/index.html new file mode 100644 index 00000000..9bb491e4 --- /dev/null +++ b/index.html @@ -0,0 +1,195 @@ + + + + + + + + + diffpy.morph documentation — diffpy.morph 0.0.1 documentation + + + + + + + + + + + + + + + + + + + +
+ + +
+ +
+
+
+ +
+
+
+
+ +
+

diffpy.morph documentation

+

diffpy.morph - Tools for manipulating and comparing PDF profiles

+
+
Software version 0.0.1
+
Last updated February 12, 2026.
+
+
+

Introduction

+

diffpy.morph is a Python package that increases the insight +researchers can obtain from measured atomic pair distribution functions +(PDFs) in a model-independent way. It was designed to help a +researcher answer the question: “Has my material undergone a phase +transition between these two measurements?”

+

One approach is to compare the two PDFs in a plot and view the +difference curve underneath. However, significant signal can be seen in +the difference curve from benign effects such as thermal expansion (peak +shifts) and increased thermal motion (peak broadening) or a change in +scale due to differences in incident flux, for example. diffpy.morph will +do its best to correct for these benign effects before computing and +plotting the difference curve. One measured PDF (typically that +collected under higher temperature) is identified as the target PDF and +the second PDF is then morphed by “stretching” (changing the r-axis to +simulate a uniform lattice expansion), “smearing” (broadening peaks +through a uniform convolution to simulate increased thermal motion), and +“scaling” (self-explanatory). diffpy.morph will vary the amplitude of the +morphing transformations to obtain the best fit between the morphed and +the target PDFs, then plot them on top of each other with the difference +plotted below.

+

There are also a few other morphing transformations in the program. +If no morphing transformation is specified, diffpy.morph will return just +the plotted functions.

+

Finally, we note that though diffpy.morph should work on other spectra +that are not from diffraction, it has not been extensively tested beyond 1D +diffraction patterns and PDFs.

+

To get started, please visit the quickstart tutorial. +For those looking to see more advanced features, you can read our +advanced tutorials. +Finally, for those seeking to integrate diffpy.morph into their +Python scripts, check out the morphpy page.

+
+

Authors

+

diffpy.morph is developed by members of the Billinge Group at +Columbia University and Brookhaven National Laboratory including +Christopher L. Farrow, Christopher J. Wright, Pavol Juhás, Chia-Hao +(Timothy) Liu, Andrew Yang, and Simon J. L. Billinge. +For a detailed list of contributors see +https://github.com/diffpy/diffpy.morph/graphs/contributors.

+
+
+

Installation

+

See the README +file included with the distribution.

+
+
+

Acknowledgements

+

diffpy.morph is built and maintained with scikit-package.

+
+
+

Table of contents

+
+ +
+
+
+

Indices

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

© Copyright 2026, The Trustees of Columbia University in the City of New York.

+
+ + Built with Sphinx using a + theme + provided by Read the Docs. + + +
+
+
+
+
+ + + + \ No newline at end of file diff --git a/license.html b/license.html new file mode 100644 index 00000000..ec18af5f --- /dev/null +++ b/license.html @@ -0,0 +1,144 @@ + + + + + + + + + License — diffpy.morph 0.0.1 documentation + + + + + + + + + + + + + + + + + + + + +
+ + +
+ +
+
+
+ +
+
+
+
+ +
+

License

+
+

OPEN SOURCE LICENSE AGREEMENT

+

BSD 3-Clause License

+

Copyright (c) 2024-2025, 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. +

  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. +

  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.

    4. +
+

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.

+
+
+ + +
+
+ +
+
+
+
+ + + + \ No newline at end of file diff --git a/morphpy.html b/morphpy.html new file mode 100644 index 00000000..0efb6f2b --- /dev/null +++ b/morphpy.html @@ -0,0 +1,634 @@ + + + + + + + + + Using diffpy.morph in Python — diffpy.morph 0.0.1 documentation + + + + + + + + + + + + + + + + + + + + + +
+ + +
+ +
+
+
+ +
+
+
+
+ +
+

Using diffpy.morph in Python

+

On top of the command-line (CLI) usage described in the quickstart tutorial, +diffpy.morph also supports Python integration. +All functionality supported on the CLI is also available for Python. +This page is intended for those acquainted with the basic morphs +described in the aforementioned quickstart tutorial who want to use diffpy.morph in their +Python scripts.

+

For those looking to use the Python-specific morph MorphFuncxy (described below) +with commonly used diffraction software like PDFgetx3 +and PyFai are directed to the +funcxy tutorials.

+
+

Python Morphing Functions

+
+
    +

  1. In the quickstart tutorial, you were asked to try a combined scale, stretch, and smear +morph on the files darkSub_rh20_C_01.gr and darkSub_rh20_C_44.gr using the command-line +command

    +
    diffpy.morph --scale=0.8 --smear=-0.08 --stretch=0.005 --xmin=1.5 --xmax=30 darkSub_rh20_C_01.gr darkSub_rh20_C_44.gr
+
    +
    +
    2. +

  2. To do the same on Python, we must first create a new Python script in the same directory as the +data files darkSub_rh20_C_01.gr and darkSub_rh20_C_44.gr.

    3. +

  3. Then, in that script, import

    +
    from diffpy.morph.morphpy import morph
+
    +
    +
    4. +
+
    +

  1. Finally, we run the morph function

    +
    morph_info, morph_table = morph("darkSub_rh20_C_01.gr", "darkSub_rh20_C_44.gr", scale=0.8, smear_pdf=-0.08, stretch=0.005, xmin=1.5, xmax=30)
+
    +
    +
      +

    • The morph function takes in two file names (or paths). You can also provide various parameters +for morphing (see the Full Parameter List below).

      • +

    • If, let’s say, the file darkSub_rh20_C_01.gr is in a subdirectory subdir/darkSub_rh20_C_01.gr, +you should replace "darkSub_rh20_C_01.gr" in the above example with "subdir/darkSub_rh20_C_01.gr".

      • +
    +
    2. +

  2. The morph function returns a dictionary morph_info and a numpy array morph_table.

    +
      +

    • morph_info contains all morphs as keys (e.g. "scale", "stretch", "smear") with +the optimized morphing parameters found by diffpy.morph as values. morph_info also contains +the Rw and Pearson correlation coefficients found post-morphing. Try printing print(morph_info) +and compare the values stored in this dictionary to those given by the CLI output!

      • +

    • morph_table is a two-column array of the morphed function interpolated onto the grid of the +target function (e.g. in our example, it returns the contents of darkSub_rh20_C_01.gr after +the morphs are applied interpolated onto the grid of darkSub_rh20_C_44.gr).

      • +
    +
    3. +

  3. Notice that most parameters you are able to use are the same as the options provided in the command-line +interface version of diffpy.morph. For example, the --apply option becomes the apply=True parameter.

    4. +

  4. With that, you have already mastered the basics of using diffpy.morph on Python!

    5. +

  5. Note that instead of passing two files to diffpy.morph, you might instead want to directly +pass arrays. For example, rather than passing darkSub_rh20_C_01.gr, I may want to pass +a two-column array named ds_rh20_c_01_array containing the data table contents of the file +darkSub_rh20_C_01.gr. In this case, we have a separate function

    +
    from diffpy.morph.morphpy import morph_arrays
+
    +
    +
    6. +

  6. Assuming we have loaded the data in darkSub_rh20_C_01.gr into ds_rh20_c_01_array and +darkSub_rh20_C_44.gr into ds_rh20_c_44_array, we can apply the same morph as step 3 +by running

    +
    morph_info, morph_table = morph_arrays(ds_rh20_c_01_array, ds_rh20_c_44_array, scale=0.8, smear_pdf=-0.08, stretch=0.5, xmin=1.5, xmax=30)
+
    +
    +
    7. +

  7. Notice that the two-column format of the input to morph_arrays is the same as the +output of morph and morph_arrays. It is VERY IMPORTANT that the data is in two-column format +rather than the traditional two-row format. This is to reflect the file formats conventionally +used to store PDFs. Again, try printing print(morph_info) and compare!

    8. +

  8. For a full list of parameters used by (both) morph and morph_arrays, see the Full Parameter List +section below.

    9. +
+
+
+
+

Full Parameter List

+
+

General Parameters

+
+
save: str or path

Save the morphed function to a the file passed to save. Use ‘-’ for stdout.

+
+
get_diff: bool

Return the difference function (morphed function minus target function) instead of +the morphed function (default). When save is enabled, the difference function +is saved instead of the morphed function.

+
+
verbose: bool

Print additional header details to saved files. These include details about the morph +inputs and outputs.

+
+
xmin: float

Minimum x-value (abscissa) to use for function comparisons.

+
+
xmax: float

Maximum x-value (abscissa) to use for function comparisons.

+
+
tolerance: float

Specify least squares refiner tolerance when optimizing for morph parameters. Default: 1e-8.

+
+
pearson: bool

The refiner instead maximizes agreement in the Pearson function +(default behavior is to minimize the residual). +Note that this is insensitive to scale.

+
+
addpearson: bool

Maximize agreement in the Pearson function as well as minimizing the residual.

+
+
+
+
+

Manipulations

+

These parameters select the manipulations that are to be applied to the +function. The passed values will be refined unless specifically +excluded with the apply or exclude parameters.

+
+
apply: bool

Apply morphs but do not refine.

+
+
exclude: list of str

Exclude a manipulations from refinement by name +(e.g. exclude=[“scale”, “stretch”] excludes the scale and stretch morphs).

+
+
scale: float

Apply scale factor.

+

This multiplies the function ordinate by scale.

+
+
stretch: float

Stretch function grid by a fraction stretch.

+

This multiplies the function grid by 1+stretch.

+
+
squeeze: list of float

Squeeze function grid given a polynomial +p(x) = squeeze[0]+squeeze[1]*x+…+squeeze[n]*x^n.

+

n is dependent on the number +of values in the user-inputted comma-separated list. +The morph transforms the function grid from x to x+p(x). +When this parameter is given, hshift is disabled. +When n>1, stretch is disabled.

+
+
smear: float

Smear the peaks with a Gaussian of width smear.

+

This is done by convolving the function with a Gaussian +with standard deviation smear. If both smear and +smear_pdf are used, only smear_pdf will be +applied.

+
+
smear_pdf: float

Convert PDF to RDF. Then, smear peaks with a Gaussian +of width smear_pdf. Convert back to PDF. If both smear and +smear_pdf are used, only smear_pdf will be +applied.

+
+
slope: float

Slope of the baseline used in converting from PDF to RDF.

+

This is used with the option smear_pdf. The slope will +be estimated if not provided.

+
+
hshift: float

Shift the function horizontally by hshift to the right.

+
+
vshift: float

Shift the function vertically by vshift upward.

+
+
qdamp: float

Dampen PDF by a factor qdamp.

+
+
radius: float

Apply characteristic function of sphere with radius +given by parameter radius.

+

If pradius is also specified, instead apply +characteristic function of spheroid with equatorial +radius radius and polar radius pradius.

+
+
pradius: float

Apply characteristic function of spheroid with +equatorial radius given by above parameter radius and polar radius pradius.

+

If only pradius is specified, instead apply +characteristic function of sphere with radius pradius.

+
+
iradius: float

Apply inverse characteristic function of sphere with +radius iradius.

+

If ipradius is also specified, instead +apply inverse characteristic function of spheroid with +equatorial radius iradius and polar radius ipradius.

+
+
ipradius: float

Apply inverse characteristic function of spheroid with +equatorial radius iradius and polar radius ipradius.

+

If only ipradius is specified, instead apply inverse +characteristic function of sphere with radius ipradius.

+
+
funcy: tuple (function, dict)

Apply a function to the y-axis of the (two-column) data.

+

This morph applies the function funcy[0] with parameters given in funcy[1]. +The function funcy[0] take in as parameters both the abscissa and ordinate +(i.e. take in at least two inputs with as many additional parameters as needed). +The y-axis values of the data are then replaced by the return value of funcy[0].

+

For example, let’s start with a two-column table with abscissa x and ordinate y. +let us say we want to apply the function

+
def linear(x, y, a, b, c):
+    return a * x + b * y + c
+
+
+

This example function above takes in both the abscissa and ordinate on top of +three additional parameters a, b, and c. +To use the funcy parameter with parameter values a=1.0, b=2.0, and c=3.0, +we would pass funcy=(linear, {"a": 1.0, "b": 2.0, "c": 3.0}). +For an explicit example, see the Python-Specific Morphs section below.

+
+
funcx: tuple (function, dict)

Apply a function to the x-axis of the (two-column) data.

+

This morph works fundamentally differently from the other grid morphs +(e.g. stretch and squeeze) as it directly modifies the grid of the +morph function. +The other morphs maintain the original grid and apply the morphs by interpolating +the function ***.

+

This morph applies the function funcx[0] with parameters given in funcx[1]. +The function funcx[0] take in as parameters both the abscissa and ordinate +(i.e. take in at least two inputs with as many additional parameters as needed). +The x-axis values of the data are then replaced by the return value of funcx[0]. +Note that diffpy.morph requires the x-axis be monotonic increasing +(i.e. for i < j, x[i] < x[j]): as such, +if funcx[0] is not a monotonic increasing function of the provided x-axis data, +the error x must be a strictly increasing sequence will be thrown.

+

For example, let’s start with a two-column table with abscissa x and ordinate y. +let us say we want to apply the function

+
def exponential(x, y, amp, decay):
+    return abs(amp) * (1 - 2**(-decay * x))
+
+
+

This example function above takes in both the abscissa and ordinate on top of +three additional parameters amp and decay. +(Even though the ordinate is not used in the function, +it is still required that the function take in both acscissa and ordinate.) +To use the funcx parameter with parameter values amp=1.0 and decay=2.0, +we would pass funcx=(exponential, {"amp": 1.0, "decay:: 2.0}). +For an explicit example, see the Python-Specific Morphs section below.

+
+
funcxy: tuple (function, dict)

Apply a function the (two-column) data.

+

This morph applies the function funcxy[0] with parameters given in funcxy[1]. +The function funcxy[0] take in as parameters both the abscissa and ordinate +(i.e. take in at least two inputs with as many additional parameters as needed). +The two columns of the data are then replaced by the two return values of funcxy[0].

+

For example, let’s start with a two-column table with abscissa x and ordinate y. +let us say we want to apply the function

+
def shift(x, y, hshift, vshift):
+    return x + hshift, y + vshift
+
+
+

This example function above takes in both the abscissa and ordinate on top of +two additional parameters hshift and vshift. +To use the funcy parameter with parameter values hshift=1.0 and vshift=2.0, +we would pass funcy=(shift, {"hshift": 1.0, "vshift": 1.0}). +For an example use-case, see the Python-Specific Morphs section below.

+
+
+
+
+
+

Python-Specific Morphs

+

Some morphs in diffpy.morph are supported only in Python. Here, we detail +how they are used and how to call them.

+
+

MorphFunc: Applying custom functions

+

In these tutorial, we walk through how to use the MorphFunc morphs +(MorphFuncy, MorphFuncx, MorphFuncxy) +with some example transformations.

+

Unlike other morphs that can be run from the command line, +MorphFunc moprhs require a Python function and is therefore +intended to be used through Python scripting.

+
+

MorphFuncy:

+

The MorphFuncy morph allows users to apply a custom Python function +to the y-axis values of a dataset, enabling flexible and user-defined +transformations.

+

Let’s try out this morph!

+
+
    +

  1. Import the necessary modules into your Python script:

    +
    from diffpy.morph.morphpy import morph_arrays
+import numpy as np
+
    +
    +
    2. +

  2. Define a custom Python function to apply a transformation to the data. +The function must take x and y (1D arrays of the same length) +along with named parameters, and return a transformed y array of the +same length. +For this example, we will use a simple linear transformation that +scales the input and applies an offset:

    +
    def linear_function(x, y, scale, offset):
+    return (scale * x) * y + offset
+
    +
    +
    3. +

  3. In this example, we use a sine function for the morph data and generate +the target data by applying the linear transformation with known scale +and offset to it:

    +
    x_morph = np.linspace(0, 10, 101)
+y_morph = np.sin(x_morph)
+x_target = x_morph.copy()
+y_target = np.sin(x_target) * 20 * x_target + 0.8
+
    +
    +
    4. +

  4. Setup and run the morph using the morph_arrays(...). +morph_arrays expects the morph and target data as 2D arrays in +two-column format [[x0, y0], [x1, y1], ...]. This will apply +the user-defined function and refine the parameters to best align the +morph data with the target data. This includes both the transformation +parameters (our initial guess) and the transformation function itself:

    +
    morph_params, morph_table = morph_arrays(np.array([x_morph, y_morph]).T, np.array([x_target, y_target]).T,
+funcy=(linear_function,{'scale': 1.2, 'offset': 0.1}))
+
    +
    +
    5. +

  5. Extract the fitted parameters from the result:

    +
    fitted_params = morph_params["funcy"]
+print(f"Fitted scale: {fitted_params['scale']}")
+print(f"Fitted offset: {fitted_params['offset']}")
+
    +
    +
    6. +
+
+

As you can see, the fitted scale and offset values match the ones used +to generate the target (scale=20 & offset=0.8). This example shows how +MorphFuncy can be used to fit and apply custom transformations. Now +it’s your turn to experiment with other custom functions that may be useful +for analyzing your data.

+
+
+

MorphFuncx:

+

The MorphFuncx morph allows users to apply a custom Python function +to the x-axis values of a dataset, similar to the MorphFuncy morph.

+

One caveat to this morph is that the x-axis values must remain monotonic +increasing, so it is possible to run into errors when applying this morph. +For example, if your initial grid is [-1, 0, 1], and your function is +lambda x, y: x**2, the grid after the function is applied will be +[1, 0, 1], which is no longer monotonic increasing. +In this case, the error x must be a strictly increasing sequence +will be thrown.

+

Let’s try out this morph!

+
+
    +

  1. Import the necessary modules into your Python script:

    +
    from diffpy.morph.morphpy import morph_arrays
+import numpy as np
+
    +
    +
    2. +

  2. Define a custom Python function to apply a transformation to the data. +The function must take x and y (1D arrays of the same length) +along with named parameters, and return a transformed x array of the +same length. Recall that this function must maintain the monotonic +increasing nature of the x array.

    +

    For this example, we will use a simple exponential function transformation that +greatly modifies the input:

    +
    def exp_function(x, y, scale, rate):
+    return np.abs(scale) * np.exp(np.abs(rate) * x)
+
    +
    +

    Notice that, though the function only uses the x input, +the function signature takes in both x and y.

    +
    3. +

  3. Like in the previous example, we will use a sine function for the morph +data and generate the target data by applying the decay transfomration +with a known scale and rate:

    +
    x_morph = np.linspace(0, 10, 1001)
+y_morph = np.sin(x_morph)
+x_target = x_target = 20 * np.exp(0.8 * x_morph)
+y_target = y_morph.copy()
+
    +
    +
    4. +

  4. Setup and run the morph using the morph_arrays(...). +morph_arrays expects the morph and target data as 2D arrays in +two-column format [[x0, y0], [x1, y1], ...]. This will apply +the user-defined function and refine the parameters to best align the +morph data with the target data. This includes both the transformation +parameters (our initial guess) and the transformation function itself:

    +
    morph_params, morph_table = morph_arrays(np.array([x_morph, y_morph]).T, np.array([x_target, y_target]).T,
+funcx=(decay_function, {'scale': 1.2, 'rate': 1.0}))
+
    +
    +
    5. +

  5. Extract the fitted parameters from the result:

    +
    fitted_params = morph_params["funcx"]
+print(f"Fitted scale: {fitted_params['scale']}")
+print(f"Fitted rate: {fitted_params['rate']}")
+
    +
    +
    6. +
+
+

Again, we should see that the fitted scale and offset values match the ones used +to generate the target (scale=20 & rate=0.8).

+

For fun, you can plot the original function to the morphed function to see +how much the

+
+
+

MorphFuncxy:

+

The MorphFuncxy morph allows users to apply a custom Python function +to a dataset that modifies both the x and y column values. +This is equivalent to applying a MorphFuncx and MorphFuncy +simultaneously.

+

This morph is useful when you want to apply operations that modify both +the grid and function value. +Examples of using MorphFuncxy with PyFai azimuthal integration +and PDFgetx3 PDF calculation are included here.

+

For this tutorial, we will go through two examples. One simple one +involving shifting a function in the x and y directions, and +another involving a Fourier transform.

+
+
    +

  1. Let’s start by taking a simple sine function.

    +
    import numpy as np
+morph_x = np.linspace(0, 10, 101)
+morph_y = np.sin(morph_x)
+morph_table = np.array([morph_x, morph_y]).T
+
    +
    +
    2. +

  2. Then, let our target function be that same sine function shifted +to the right by 0.3 and up by 0.7.

    +
    target_x = morph_x + 0.3
+target_y = morph_y + 0.7
+target_table = np.array([target_x, target_y]).T
+
    +
    +
    3. +

  3. While we could use the hshift and vshift morphs, +this would require us to refine over two separate morph +operations. We can instead perform these morphs simultaneously +by defining a function:

    +
    def shift(x, y, hshift, vshift):
+    return x + hshift, y + vshift
+
    +
    +
    4. +

  4. Now, let’s try finding the optimal shift parameters using the MorphFuncxy morph. +We can try an initial guess of hshift=0.0 and vshift=0.0.

    +
    from diffpy.morph.morphpy import morph_arrays
+initial_guesses = {"hshift": 0.0, "vshift": 0.0}
+info, table = morph_arrays(morph_table, target_table, funcxy=(shift, initial_guesses))
+
    +
    +
    5. +

  5. Finally, to see the refined hshift and vshift parameters, we extract them from info.

    +
    print(f"Refined hshift: {info["funcxy"]["hshift"]}")
+print(f"Refined vshift: {info["funcxy"]["vshift"]}")
+
    +
    +
    6. +
+
+

Now for an example involving a Fourier transform.

+
+
    +

  1. Let’s say you measured a signal of the form \(f(x)=\exp\{\cos(\pi x)\}\). +Unfortunately, your measurement was taken against a noisy sinusoidal +background of the form \(n(x)=A\sin(Bx)\), where A, B are unknown. +For our example, let’s say (unknown to us) that A=2 and B=1.7.

    +
    import numpy as np
+n = 201
+dx = 0.01
+measured_x = np.linspace(0, 2, n)
+
+def signal(x):
+    return np.exp(np.cos(np.pi * x))
+
+def noise(x, A, B):
+    return A * np.sin(B * x)
+
+measured_f = signal(measured_x) + noise(measured_x, 2, 1.7)
+morph_table = np.array([measured_x, measured_f]).T
+
    +
    +
    2. +

  2. Your colleague remembers they previously computed the Fourier transform +of the function and has sent that to you.

    +
    # We only consider the region where the grid is positive for simplicity
+target_x = np.fft.fftfreq(n, dx)[:n//2]
+target_f = np.real(np.fft.fft(signal(measured_x))[:n//2])
+target_table = np.array([target_x, target_f]).T
+
    +
    +
    3. +

  3. We can now write a noise subtraction function that takes in our measured +signal and guesses for parameters A, B, and computes the Fourier +transform post-noise-subtraction.

    +
    def noise_subtracted_ft(x, y, A, B):
+    n = 201
+    dx = 0.01
+    background_subtracted_y = y - noise(x, A, B)
+
+    ft_x = np.fft.fftfreq(n, dx)[:n//2]
+    ft_f = np.real(np.fft.fft(background_subtracted_y)[:n//2])
+
+    return ft_x, ft_f
+
    +
    +
    4. +

  4. Finally, we can provide initial guesses of A=0 and B=1 to the +MorphFuncxy morph and see what refined values we get.

    +
    from diffpy.morph.morphpy import morph_arrays
+initial_guesses = {"A": 0, "B": 1}
+info, table = morph_arrays(morph_table, target_table, funcxy=(background_subtracted_ft, initial_guesses))
+
    +
    +
    5. +

  5. Print these values to see if they match with the true values of +of A=2.0 and B=1.7!

    +
    print(f"Refined A: {info["funcxy"]["A"]}")
+print(f"Refined B: {info["funcxy"]["B"]}")
+
    +
    +
    6. +
+
+

You can also use this morph to help find optimal parameters +(e.g. rpoly, qmin, qmax, bgscale) for computing +PDFs of materials with known structures. +One does this by setting the MorphFuncxy function to a PDF +computing function such as +PDFgetx3. +The input (morphed) 1D function should be the 1D diffraction data +one wishes to compute the PDF of and the target 1D function +can be the PDF of a target material with similar geometry. +More information about this will be released in the diffpy.morph +manuscript, and we plan to integrate this feature automatically into +PDFgetx3 soon.

+
+
+
+
+ + +
+
+ +
+
+
+
+ + + + \ No newline at end of file diff --git a/news/TEMPLATE.rst b/news/TEMPLATE.rst deleted file mode 100644 index 790d30b1..00000000 --- a/news/TEMPLATE.rst +++ /dev/null @@ -1,23 +0,0 @@ -**Added:** - -* - -**Changed:** - -* - -**Deprecated:** - -* - -**Removed:** - -* - -**Fixed:** - -* - -**Security:** - -* diff --git a/news/allow_none.rst b/news/allow_none.rst deleted file mode 100644 index 24df1b41..00000000 --- a/news/allow_none.rst +++ /dev/null @@ -1,23 +0,0 @@ -**Added:** - -* - -**Changed:** - -* - -**Deprecated:** - -* - -**Removed:** - -* - -**Fixed:** - -* In morphpy, when a parameter is set to None, it will not be used as an option. - -**Security:** - -* diff --git a/news/docs-workflow.rst b/news/docs-workflow.rst deleted file mode 100644 index 63f80149..00000000 --- a/news/docs-workflow.rst +++ /dev/null @@ -1,23 +0,0 @@ -**Added:** - -* No news added: fixing workflow for docs release - -**Changed:** - -* - -**Deprecated:** - -* - -**Removed:** - -* - -**Fixed:** - -* - -**Security:** - -* diff --git a/news/error-message.rst b/news/error-message.rst deleted file mode 100644 index aa3db216..00000000 --- a/news/error-message.rst +++ /dev/null @@ -1,23 +0,0 @@ -**Added:** - -* - -**Changed:** - -* Program no longer gives SystemExit. Proper errors are assigned to each case. - -**Deprecated:** - -* - -**Removed:** - -* - -**Fixed:** - -* - -**Security:** - -* diff --git a/news/matrix-testing.rst b/news/matrix-testing.rst deleted file mode 100644 index a911f813..00000000 --- a/news/matrix-testing.rst +++ /dev/null @@ -1,23 +0,0 @@ -**Added:** - -* No news added: run matrix test on dispatch - -**Changed:** - -* - -**Deprecated:** - -* - -**Removed:** - -* - -**Fixed:** - -* - -**Security:** - -* diff --git a/news/save_pdf.rst b/news/save_pdf.rst deleted file mode 100644 index b01e6998..00000000 --- a/news/save_pdf.rst +++ /dev/null @@ -1,23 +0,0 @@ -**Added:** - -* - -**Changed:** - -* Default labels for saving are now [x] and [fx] instead of [r] and [gr]. - -**Deprecated:** - -* - -**Removed:** - -* - -**Fixed:** - -* - -**Security:** - -* diff --git a/news/squeeze_tests.rst b/news/squeeze_tests.rst deleted file mode 100644 index 7d73a2bf..00000000 --- a/news/squeeze_tests.rst +++ /dev/null @@ -1,23 +0,0 @@ -**Added:** - -* No news: fixing tests, no user-facing changes. - -**Changed:** - -* - -**Deprecated:** - -* - -**Removed:** - -* - -**Fixed:** - -* - -**Security:** - -* diff --git a/objects.inv b/objects.inv new file mode 100644 index 00000000..65459981 Binary files /dev/null and b/objects.inv differ diff --git a/py-modindex.html b/py-modindex.html new file mode 100644 index 00000000..b21d9e9e --- /dev/null +++ b/py-modindex.html @@ -0,0 +1,256 @@ + + + + + + + + Python Module Index — diffpy.morph 0.0.1 documentation + + + + + + + + + + + + + + + + + + + + + +
+ + +
+ +
+
+
+
    +
    • +
  • Python Module Index
    • +
  • +
    • +
+
+
+
+
+ + +

Python Module Index

+ +
+ . | + d +
+ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + +
 
+ .
    + diffpy.morph.log +
    + diffpy.morph.morph_api +
    + diffpy.morph.morph_helpers +
    + diffpy.morph.morph_helpers.transformpdftordf +
    + diffpy.morph.morph_helpers.transformrdftopdf +
    + diffpy.morph.morph_io +
    + diffpy.morph.morphapp +
    + diffpy.morph.morphpy +
    + diffpy.morph.morphs +
    + diffpy.morph.morphs.morph +
    + diffpy.morph.morphs.morphchain +
    + diffpy.morph.morphs.morphfuncy +
    + diffpy.morph.morphs.morphishape +
    + diffpy.morph.morphs.morphresolution +
    + diffpy.morph.morphs.morphrgrid +
    + diffpy.morph.morphs.morphscale +
    + diffpy.morph.morphs.morphshape +
    + diffpy.morph.morphs.morphshift +
    + diffpy.morph.morphs.morphsmear +
    + diffpy.morph.morphs.morphsqueeze +
    + diffpy.morph.morphs.morphstretch +
    + diffpy.morph.plot +
    + diffpy.morph.refine +
    + diffpy.morph.tools +
 
+ d
+ diffpy +
    + diffpy.morph +
+ + +
+
+
+ +
+ +
+

© Copyright 2026, The Trustees of Columbia University in the City of New York.

+
+ + Built with Sphinx using a + theme + provided by Read the Docs. + + +
+
+
+
+
+ + + + \ No newline at end of file diff --git a/pyproject.toml b/pyproject.toml deleted file mode 100644 index 84737816..00000000 --- a/pyproject.toml +++ /dev/null @@ -1,88 +0,0 @@ -[build-system] -requires = ["setuptools>=62.0", "setuptools-git-versioning>=2.0"] -build-backend = "setuptools.build_meta" - -[project] -name = "diffpy.morph" -dynamic=['version', 'dependencies'] -authors = [ - { name="Simon J.L. Billinge group", email="simon.billinge@gmail.com" }, -] -maintainers = [ - { name="Simon J.L. Billinge group", email="simon.billinge@gmail.com" }, -] -description = "Python package for manipulating and comparing 1D signals." -keywords = ['diffpy', 'pdf', 'data interpretation'] -readme = "README.rst" -requires-python = ">=3.11, <3.14" -classifiers = [ - 'Development Status :: 5 - Production/Stable', - 'Environment :: Console', - 'Intended Audience :: Developers', - 'Intended Audience :: Science/Research', - 'License :: OSI Approved :: BSD License', - 'Operating System :: MacOS :: MacOS X', - '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', - 'Topic :: Scientific/Engineering :: Physics', - 'Topic :: Scientific/Engineering :: Chemistry', -] - -[project.scripts] -"diffpy.morph" = "diffpy.morph.morphapp:main" - -[project.urls] -Homepage = "https://github.com/diffpy/diffpy.morph/" -Issues = "https://github.com/diffpy/diffpy.morph/issues/" - -[tool.setuptools-git-versioning] -enabled = true -template = "{tag}" -dev_template = "{tag}" -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 = [] # 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/pip.txt"]} - -[tool.codespell] -exclude-file = ".codespell/ignore_lines.txt" -ignore-words = ".codespell/ignore_words.txt" -skip = "*.cif,*.dat,*agr" - -[tool.docformatter] -recursive = true -wrap-summaries = 72 -wrap-descriptions = 72 - -[tool.black] -line-length = 79 -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 -)/ -''' diff --git a/quickstart.html b/quickstart.html new file mode 100644 index 00000000..ceab5c35 --- /dev/null +++ b/quickstart.html @@ -0,0 +1,331 @@ + + + + + + + + + Quickstart — diffpy.morph 0.0.1 documentation + + + + + + + + + + + + + + + + + + + + +
+ + +
+ +
+
+
+ +
+
+
+
+ +
+

Quickstart

+

Welcome! This will be a quick tutorial to accquaint users with diffpy.morph +and some of what it can do on the command-line. +Tutorials for more advanced features can be found on the advanced tutorials page. +For those wishing to integrate diffpy.morph into their Python scripts, +see the morphpy tutorial.

+

To see more details and definitions about +the morphs please see the publication describing diffpy.morph.

+

To be published:

+
    +
  • +
+

As we described in the README and installation instructions, please make +sure that you are familiar with working with your command line terminal +before using this application.

+

Before you’ve started this tutorial, please ensure that you’ve installed +all necessary software and dependencies.

+

In this tutorial, we will demonstrate how to use diffpy.morph to compare +two +PDFs measured from the same material at different temperatures. +The morphs showcased include “stretch”, “scale”, and “smear”.

+
+

Basic diffpy.morph Workflow

+
+
    +

  1. Open your Terminal or Command Prompt.

    2. +

  2. If it’s not active already, activate your diffpy.morph-equipped +conda environment by typing in

    +
    conda activate <diffpy_morph_env>
+
    +
    +
      +

    • If you need to list your available conda environments, +run the command conda info --envs or +conda env list

      • +

    • Run the diffpy.morph --help command and read over the +info on that page for a brief overview of some of what we will +explore in this tutorial.

      • +
    +
    3. +

  3. Using the mkdir command, create a directory where you’ll +store the tutorial PDF files and use the cd command to change +into that directory. You can download the tutorial files +here. +Then, cd into the quickstartData directory.

    +
      +

    • The files in this dataset were collected by Soham Banerjee +at Brookhaven National Laboratory in Upton, New York.

      • +

    • The files are PDF data collected on Iridium Telluride with +20% Rhodium Doping (IrRhTe2) with the first file (01) collected +at 10K and the last (44) at 300K. The samples increase in +temperature as their numbers increase. The “C” in their names +indicates that they have undergone cooling.

      • +

    • Note that these files have the .gr extension, which +indicates that they are measured PDFs. The .cgr file +extension indicates that a file is a calculated PDF, such as +those generated by the +PDFgui +program.

      • +
    +
    4. +

  4. First, we will run the diffpy.morph application without any morphing +and only using one PDF. Type the following command into your +command line

    +
    diffpy.morph darkSub_rh20_C_01.gr darkSub_rh20_C_01.gr
+
    +
    +

    This should produce two PDF curves which are congruent, resulting +in a flat green line underneath them.

    +
    5. +

  5. Now, we will see diffpy.morph run with two different PDFs and no +morphing. Type the following command into your command line

    +
    diffpy.morph darkSub_rh20_C_01.gr darkSub_rh20_C_44.gr
+
    +
    +

    Without morphing, the difference Rw = 0.407. This indicates that +the two PDFs vary drastically.

    +
      +

    • While running the diffpy.morph command, it is important +to remember that the first PDF file argument you provide +(in this case, darkSub_rh20_C_01.gr) is the PDF which +will get morphed, while the second PDF file argument you +provide (here, darkSub_rh20_C_44.gr) is the PDF which +acts as the model and does not get morphed. Hereinafter, +we will refer to the first PDF argument as the “morph” +and the second as the “target”, as the diffpy.morph display +does.

      • +
    +
    6. +
+
+_images/qs_tutorial_unmorphed.png +
+

Using diffpy.morph to compare two different PDFs without morphing.

+
+
+
    +

  1. Now, we will start the morphing process, which requires us to +provide initial guesses for our scaling factor, Gaussian smear, +and stretch, separately. We will start with the scaling factor. +Begin by typing the command

    +
    diffpy.morph --scale=2 -a darkSub_rh20_C_01.gr darkSub_rh20_C_44.gr
+
    +
    +

    Now, the difference Rw = 1.457, a significant increase from our +value previously. We must modify our initial value for the +scaling factor and do so until we see a reduction in the +difference Rw from the unmorphed value. Type

    +
    diffpy.morph --scale=0.9 -a darkSub_rh20_C_01.gr darkSub_rh20_C_44.gr
+
    +
    +

    The difference Rw is now 0.351, lower than our unmorphed +example’s value. To see diffpy.morph optimize the scale factor, +simply drop -a from the command and type

    +
    diffpy.morph --scale=0.9 darkSub_rh20_C_01.gr darkSub_rh20_C_44.gr
+
    +
    +

    diffpy.morph, given a reasonable initial guess, will use find the +optimal value for each morphing feature. Here, we see that +diffpy.morph displays scale = 0.799025 in the command prompt, +meaning that it has found this to be the most optimal value for +the scale factor. The difference Rw = 0.330, indicating a +better fit than our reasonable initial guess.

    +
      +

    • It is the choice of the user whether or not to run values +before removing -a when analyzing data with diffpy.morph. +By including it, you allow the possibility to move towards +convergence before allowing the program to optimize by +removing it; when including it, you may reach a highly +optimized value on the first guess or diverge greatly. +In this tutorial, we will use it every time to check +for convergence.

      • +
    +
    2. +
+
+_images/qs_tutorial_scaled.png +
+

diffpy.morph found an optimal value for the scale factor.

+
+
+
    +

  1. Now, we will examine the Gaussian smearing factor. We provide an +initial guess by typing

    +
    diffpy.morph --scale=0.8 --smear-pdf=0.5 -a darkSub_rh20_C_01.gr darkSub_rh20_C_44.gr
+
    +
    +

    And viewing the results. We’ve tailored our scale factor to be +close to the value given by diffpy.morph, but see that the difference +Rw has increased substantially due to our smear value. One +approach, as described above, is to remove the -a from the +above command and run it again.

    +
      +

    • Note: The warnings that the Terminal/Command Prompt +displays are largely numerical in nature and do not +indicate a physically irrelevant guess. These are somewhat +superficial and in most cases can be ignored.

      • +
    +

    We see that this has had hardly any effect on our PDF. To see +an effect, we restrict the xmin and xmax values to +reflect relevant data range by typing

    +
    diffpy.morph --scale=0.8 --smear-pdf=0.5 --xmin=1.5 --xmax=30 darkSub_rh20_C_01.gr darkSub_rh20_C_44.gr
+
    +
    +

    Now, we see that the difference Rw = 0.204 and that the optimized +smear=-0.084138.

    +
      +

    • We restricted the x-axis (r) values because some of the Gaussian +smear effects are only visible in a fixed x range. We +chose this x range by noting where most of our relevant +data was that was not exponentially decayed by +instrumental shortcomings.

      • +
    +
    2. +
+

We are getting closer to an acceptably close fit to our data!

+
    +

  1. Finally, we will examine the stretch factor. Provide an initial +guess by typing

    +
    diffpy.morph --scale=0.8 --smear-pdf=-0.08 --stretch=0.005 --xmin=1.5 --xmax=30 -a darkSub_rh20_C_01.gr darkSub_rh20_C_44.gr
+
    +
    +

    And noting that the difference has increased. Before continuing, +see if you can see which direction (higher or lower) our initial +estimate for the stretch factor needs to go and then removing +the -a to check optimized value!

    +

    If you cannot, type

    +
    diffpy.morph --scale=0.8 --smear-pdf=-0.08 --stretch=0.005 --xmin=1.5 --xmax=30 -a darkSub_rh20_C_01.gr darkSub_rh20_C_44.gr
+
    +
    +

    to observe decreased difference and then remove -a to see +the optimized --stretch=0.001762. We have now reached +the optimal fit for our PDF!

    +
    2. +
+
+_images/qs_tutorial_morphed.png +
+

The optimal fit after applying the scale, smear, and stretch morphs.

+
+
+
    +

  1. Now, try it on your own! If you have personally collected or +otherwise readily available PDF data, try this process to see if +you can morph your PDFs to one another. Many of the parameters +provided in this tutorial are unique to it, so be cautious about +your choices and made sure that they remain physically relevant.

    2. +
+
+

Enjoy the software!

+
+
+

Bug Reports

+

Please enjoy using our software! If you come across any bugs in the +application, please report them to diffpy-users@googlegroups.com.

+
+
+ + +
+
+ +
+
+
+
+ + + + \ No newline at end of file diff --git a/release.html b/release.html new file mode 100644 index 00000000..90bab64e --- /dev/null +++ b/release.html @@ -0,0 +1,268 @@ + + + + + + + + + Release notes — diffpy.morph 0.0.1 documentation + + + + + + + + + + + + + + + + + + + + +
+ + +
+ +
+
+
+ +
+
+
+
+ +
+

Release notes

+
+

0.3.1

+

Fixed:

+
    +

  • Applying a function with no extrapolation no longer produces an error.

    • +
+
+
+

0.3.0

+

Added:

+
    +

  • Tutorials for wrapping PDFgetx3 and PyFai with funcxy.

    • +

  • morphfuncx added: apply a function to the grid of your morphed function; this function should maintain the monotonic increasing nature of the grid

    • +

  • morphfuncxy added: apply a general function which can modify both the ordinate and abscissa; useful when applying fourier transform or integration functions

    • +

  • There is now an option to save the difference curve. This is computed on the common interval between the two curves.

    • +

  • Raise ValueError if the number of shared grid points between morphed and target functions is less than the number of parameters.

    • +

  • Enable diffpy.morph to detect extrapolation.

    • +

  • Warnings added to squeeze morph if the squeeze causes the grid to become non-monotonic.

    • +
+

Changed:

+
    +

  • Removed PDF-specific language from all plotting functions.

    • +

  • The interpolation of the morphed/objective function onto the target function grid is now done at the end of the morphing chain. Prior, it was done before. This change is desirable as the target function grid may be much smaller/larger than that of the objective, but a morph (e.g. stretch) accounts for that difference. Then, we ensure the morph is done before we regrid for comparison.

    • +

  • Changed tutorial language away from PDF-specific names

    • +

  • Names of rmin, rmax, rstep renamed to xmin, xmax, xstep

    • +

  • Removed PDF-specific labels from plotting functions

    • +

  • Exclude option in morphpy now takes in a list of morphs to exclude rather than excluding a single morph.

    • +

  • For diffpy.morph developers: both morphpy functions now have shared code in a separate function for easier maintenance.

    • +
+

Fixed:

+
    +

  • Tutorial examples for funcxy and pyfai now run properly.

    • +

  • Docstring for kwargs updated from dict to Any since various input types from kwargs are possible (e.g. a list/tuple for squeeze, a tuple for funcy, a float for smear-pdf). This should remove the warning that inputs are not dicts.

    • +

  • When transforming from the RDF to PDF in the smear-pdf morph, we incorrectly referenced the target grid zero point, when we should be referencing the morph grid zero point. This would lead to the morph PDF being set to zero on a point corresponding to when the target PDF grid value is zero. The correct behavior is for the morph PDF to be set to zero when the morph PDF grid value is zero. This has been fixed.

    • +

  • All morph inputs are now outputted for multiple morphs/targets.

    • +

  • Docstrings updated for better clarity.

    • +

  • MorphRGrid can now handle grids denser than 1e-08. Previously, it was possible that multiple points on the intersection range could be excluded.

    • +

  • Only give user extrapolation warning after refinement.

    • +
+

Security:

+
    +

  • Removed subprocess calls in test functions.

    • +
+
+
+

0.2.0

+

Added:

+
    +

  • Added a tutorial for MorphFuncy

    • +

  • Functionality for refining lists and dictionaries

    • +

  • Add docformatter config to pyproject.toml

    • +

  • Python interfacing to call PDFmorph

    • +

  • Returns dictionary of morph metrics (dict) and the r, gr pair for plotting or further manipulation

    • +

  • General morph function that applies a user-supplied Python function to the y-coordinates of morph data

    • +

  • Spelling check via Codespell in pre-commit

    • +

  • Coverage report in each PR

    • +

  • Added tutorial for MorphSqueeze and MorphFuncy

    • +

  • Polynomial squeeze of x-axis of morphed data

    • +

  • –multiple-morphs: morph multiple files against a single target

    • +

  • New –smear option applies the smear morph directly to the function (without transforming to RDF).

    • +

  • Support for python 3.13

    • +

  • manual information is added into online docs.

    • +

  • Option to set tolerance for the morph refinement (default 1e-08).

    • +

  • Squeeze morph now added to CLI.

    • +

  • Error thrown when squeeze morph given improper inputs.

    • +

  • Shifting morph for vertical and horizontal shifts.

    • +
+

Changed:

+
    +

  • Paths to diffpy.utils.parsers functions made explicitly to the file level.

    • +

  • Changed docstrings location for MorphFuncy and MorphSqueeze

    • +

  • Typo fixes in documentation.

    • +

  • Tutorial documentation files split into three sections.

    • +

  • –multiple changed to –multiple-targets for clarity

    • +

  • Former –smear option renamed to –smear-pdf (converts PDF to RDF before applying the smear morph).

    • +

  • Renamed PDFmorph to diffpy.morph

    • +

  • Stretch disabled when squeeze is above polynomial order 0.

    • +

  • Horizontal shift morph disabled when squeeze is enabled.

    • +

  • Squeeze morph now removes duplicate/repeated and trailing commas before parsing.

    • +

  • Swap colors for morph and target. Morph is now blue and target red.

    • +
+

Fixed:

+
    +

  • add temperature field to tutorial/additionalData.

    • +

  • Multiple morphs/targets used to break given multiple subdirectories.

    • +

  • reduce the line width limit to 79

    • +

  • Support scikit-package Level 5 standard (https://scikit-package.github.io/scikit-package/).

    • +

  • import loadData and deserialize_data directly to integrate with diffpy.utils(3.6.0)

    • +
+

Removed:

+
    +

  • diffpy.morph manual removed.

    • +

  • Support for python 3.10

    • +

  • manual.

    • +
+
+
+

0.1.3

+

Added:

+
    +

  • Add GitHub action to build wheel, release, upload.

    • +

  • Add issue and bug report templates.

    • +
+

Changed:

+
    +

  • README file installation instructions updated.

    • +
+

Fixed:

+
    +

  • Mathematical error in manual

    • +
+
+
+

0.1.2

+

Changed:

+
    +

  • downgraded matplotlib requirement to matplotlib-base

    • +

  • updated imports of bg-mpl-stylesheets for latest release of that code

    • +
+
+
+

0.1.1

+
+
+

0.1.1

+

Fixed:

+
    +

  • README title so that it is valid syntax for uploading to PyPi

    • +
+
+
+

0.1.0

+

Added:

+
    +

  • Add ability to perform multiple morphs in one call using –multiple. +* A FILE is morphed against every file in a given DIRECTORY. +* Can sort PDFs by some field parameter in the header using –sort-by. +* Can also find the field from some serialized metadata file using –serial-file.

    • +

  • pdfmorph python function call, which reproduce the application

    • +
+

Changed:

+
    +

  • Can now use –verbose tag to limit amount of header information

    • +
+
+
+

v0.0.1

+

Changed:

+
    +

  • Fixed rever GH address

    • +
+
+
+ + +
+
+ +
+
+
+
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\ No newline at end of file diff --git a/src/diffpy/__init__.py b/src/diffpy/__init__.py deleted file mode 100644 index d8e13db0..00000000 --- a/src/diffpy/__init__.py +++ /dev/null @@ -1,14 +0,0 @@ -#!/usr/bin/env python -############################################################################## -# -# (c) 2025 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.morph/graphs/contributors -# -# See LICENSE.rst for license information. -# -############################################################################## diff --git a/src/diffpy/morph/__init__.py b/src/diffpy/morph/__init__.py deleted file mode 100644 index c2baddb1..00000000 --- a/src/diffpy/morph/__init__.py +++ /dev/null @@ -1,26 +0,0 @@ -#!/usr/bin/env python -############################################################################## -# -# (c) 2025 The Trustees of Columbia University in the City of New York. -# All rights reserved. -# -# File coded by: Sangjoon Lee, Simon Billinge, Billinge Group members. -# -# See GitHub contributions for a more detailed list of contributors. -# https://github.com/diffpy/diffpy.morph/graphs/contributors -# -# See LICENSE.rst for license information. -# -############################################################################## -"""Python package for manipulating and comparing 1D signals.""" - -# key used when saving multiple morphs -__save_morph_as__ = "save_morph_as" - -# package version -from diffpy.morph.version import __version__ # noqa - -# silence the pyflakes syntax checker -assert __version__ or True - -# End of file diff --git a/src/diffpy/morph/log.py b/src/diffpy/morph/log.py deleted file mode 100644 index c1919566..00000000 --- a/src/diffpy/morph/log.py +++ /dev/null @@ -1,53 +0,0 @@ -#!/usr/bin/env python -############################################################################## -# -# diffpy.morph by DANSE Diffraction group -# Simon J. L. Billinge -# (c) 2010 Trustees of the Columbia University -# in the City of New York. All rights reserved. -# -# File coded by: Pavol Juhas, Chris Farrow -# -# See AUTHORS.txt for a list of people who contributed. -# See LICENSE.txt for license information. -# -############################################################################## -"""Configuration of loggers used in this package. - -Logger instances: - -plog -- logger instance for normal operation -""" - -import logging - -# logging configuration -plog = logging.getLogger("diffpy.morph") - - -def set_verbosity(vb): - """Set verbosity of the diffpy.morph logger. - - Parameters - ---------- - vb - Integer or one of ('debug', 'info', 'warning', 'error') strings. - - Returns - ------- - No return value. - """ - try: - if type(vb) is str: - level = int(getattr(logging, vb.upper(), vb)) - else: - level = int(vb) - except (TypeError, AttributeError): - emsg = "invalid value of verbose %r" % vb - raise ValueError(emsg) - plog.setLevel(level) - plog.info("log level set to %r", level) - return - - -# End of file diff --git a/src/diffpy/morph/morph_api.py b/src/diffpy/morph/morph_api.py deleted file mode 100644 index 25374cce..00000000 --- a/src/diffpy/morph/morph_api.py +++ /dev/null @@ -1,303 +0,0 @@ -#!/usr/bin/env python -############################################################################## -# -# diffpy.morph by DANSE Diffraction group -# Simon J. L. Billinge -# (c) 2018 Trustees of the Columbia University -# in the City of New York. All rights reserved. -# -# File coded by: Timothy Liu -# -# See AUTHORS.txt for a list of people who contributed. -# See LICENSE.txt for license information. -# -############################################################################## - - -import sys - -if sys.version_info.major < 3: - # old import for py2.7 - from collections import Iterable -else: - from collections.abc import Iterable - -import matplotlib.pyplot as plt - -from diffpy.morph import morph_helpers, morphs -from diffpy.morph import refine as ref -from diffpy.morph import tools - -# map of operation dict -# TODO: include morphing on psize -_morph_step_dict = dict( - scale=morphs.MorphScale, - stretch=morphs.MorphStretch, - smear=[ - morph_helpers.TransformXtalPDFtoRDF, - morphs.MorphSmear, - morph_helpers.TransformXtalRDFtoPDF, - ], - qdamp=morphs.MorphResolutionDamping, - squeeze=morphs.MorphSqueeze, - funcy=morphs.MorphFuncy, -) -_default_config = dict( - scale=None, - stretch=None, - smear=None, - baselineslope=None, - qdamp=None, - squeeze=None, - funcy=None, -) - - -def morph_default_config(**kwargs): - """Function to generate default morph configuration. - - Parameters - ---------- - kwargs - extra keyword arguments passed to the default morph config - - Returns - ------- - morph_default_config: dict - A dictionary of morph configuration - - Examples - -------- - morph_cfg = morph_default_config(scale=1.01) - """ - rv = dict(_default_config) - # protect against foreign keys - for k in kwargs.keys(): - if k not in rv: - e = "operation: %s is not currently supported!" % k - raise ValueError(e) - rv.update(**kwargs) - - return rv - - -def morph( - x_morph, - y_morph, - x_target, - y_target, - xmin=None, - xmax=None, - xstep=None, - pearson=False, - add_pearson=False, - fixed_operations=None, - refine=True, - verbose=False, - **kwargs, -): - """Function to perform PDF morphing. - - Parameters - ---------- - x_morph: numpy.array - An array of morphed x values, i.e., those will be manipulated by - morphing. - y_morph: numpy.array - An array of morphed y values, i.e., those will be manipulated by - morphing. - x_target: numpy.array - An array of target x values, i.e., those will be kept constant by - morphing. - y_morph: numpy.array - An array of target y values, i.e., those will be kept constant by - morphing. - xmin: float, optional - A value to specify lower x-limit of morph operations. - xmax: float, optional - A value to specify upper x-limit of morph operations. - xstep: float, optional - A value to specify xstep of morph operations. - pearson: Bool, optional - Option to include Pearson coefficient as a minimizing target - during morphing. Default to False. - add_pearson: Bool, optional - Option to include **both** Pearson coefficient and Rw as - minimizing targets during morphing. Default to False. - fixed_operations: list, optional - A list of string specifying operations will be keep fixed during - morphing. Default is None. - refine: bool, optional - Option to execute the minimization step in morphing. If False, - the morphing will be applied with parameter values specified in - `morph_config`. Default to True. - verbose: bool, optional - Option to print full result after morph. Default to False. - kwargs: dict, optional - A dictionary with morph parameters as keys and initial - values of morph parameters as values. Currently supported morph - parparameters are: - - - 'scale' - - 'stretch' - - 'smear' - - 'baselineslope' - - 'qdamp' - - 'squeeze' - - 'funcy' - - Returns - ------- - morph_rv_dict: dict - A dictionary contains following key-value pairs: - - - morph_chain: diffpy.morph.morphs.morphchain.MorphChain - The instance of processed morph chain. - Calling - ``x_morph, y_morph, x_target, y_target = morph_chain.xyallout`` - will conveniently return morphed data and reference data - - morphed_cfg: dict - A dictionary of refined morphing parameters - - rw: float - The agreement factor between morphed data and reference - data - - pcc: float - The pearson correlation coefficient between morphed - data and referenced data - - Examples - -------- - # morphing (x_morph, y_morph) pair to (x_target, y_target) pair with - scaling from diffpy.morph.morph_api import morph, - morph_default_config, plot_morph - - morph_cfg = morph_default_config(scale=1.01) - morph_rv_dict = morph(x_morph, y_morph, x_target, y_target, **morph_cfg) - - # plot morhing result - plot_morph(morph_rv_dict['morph_chain']) - - # print morphing parameters, pearson correlation coefficient, Rw - print(morph_rv_dict['morphed_cfg']) - print(morph_rv_dict['pcc']) - print(morph_rv_dict['rw']) - """ - refpars = [] - # input config - rv_cfg = dict(kwargs) - # configure morph operations - active_morphs = [ - k - for k, v in rv_cfg.items() - if (v is not None) and k in _morph_step_dict - ] - rv_cfg["xmin"] = xmin - rv_cfg["xmax"] = xmax - rv_cfg["xstep"] = xstep - # configure smear, guess baselineslope when it is not provided - if rv_cfg.get("smear") is not None and rv_cfg.get("baselineslope") is None: - rv_cfg["baselineslope"] = -0.5 - # config dict defines initial guess of parameters - chain = morphs.MorphChain(rv_cfg) - # rgrid - chain.append(morphs.MorphRGrid()) - # configure morph chain - for k in active_morphs: - morph_cls = _morph_step_dict[k] - if k == "smear": - [chain.append(el()) for el in morph_cls] - refpars.append("baselineslope") - elif k == "funcy": - morph_inst = morph_cls() - morph_inst.function = rv_cfg.get("funcy_function", None) - if morph_inst.function is None: - raise ValueError( - "Must provide a 'function' when using 'parameters'" - ) - chain.append(morph_inst) - else: - chain.append(morph_cls()) - refpars.append(k) - # exclude fixed options - if fixed_operations: - if not isinstance(fixed_operations, Iterable): - fixed_operations = [fixed_operations] - for opt in fixed_operations: - refpars.remove(opt) - # define refiner - refiner = ref.Refiner(chain, x_morph, y_morph, x_target, y_target) - if pearson: - refiner.residual = refiner._pearson - if add_pearson: - refiner.residual = refiner._add_pearson - # execute morphing - if refpars and refine: - # This works better when we adjust scale and smear first. - if "smear" in refpars: - rptemp = ["smear"] - if "scale" in refpars: - rptemp.append("scale") - refiner.refine(*rptemp) - # Refine all params - refiner.refine(*refpars) - else: - # no operation if refine=False or refpars is empty list - chain(x_morph, y_morph, x_target, y_target) - - # summary - rw = tools.getRw(chain) - pcc = tools.get_pearson(chain) - # restore rgrid - chain[0] = morphs.Morph() - chain(x_morph, y_morph, x_target, y_target) - # print output - if verbose: - if fixed_operations: - print("== INFO: Following steps are fixed during morphing ==:\n") - print("\n".join(fixed_operations)) - print("== INFO: Refined morph parameters ==:\n") - output = "\n".join( - ["# %s = %f" % (k, v) for k, v in rv_cfg.items() if v is not None] - ) - output += "\n# Rw = %f" % rw - output += "\n# Pearson = %f" % pcc - print(output) - - rv_dict = dict(morph_chain=chain, morphed_config=rv_cfg, rw=rw, pcc=pcc) - return rv_dict - - -def plot_morph(chain, ax=None, **kwargs): - """Plot the morphed PDF and the target PDF of a morphing operation. - - Open a new figure unless a specific axis is provided for plotting. - - Parameters - ---------- - chain: diffpy.morph.morphs.morphchain.MorphChain - An instance of processed morph chain. - ax: matplotlib.axes.Axes, optional - An instance of Axes class to plot the morphing result. - If ax is None, instances of new Figure and Axes will be created. - Default to None. - kwargs: - Additional keyword arguments will be passed to ``ax.plot(...**kwargs)`` - - Returns - ------- - l_list: list - A list of ``matplotlib.lines.Line2D`` objects representing the - plotted data. - """ - if ax is None: - fig, ax = plt.subplots() - rfit, grfit = chain.xy_morph_out - rdat, grdat = chain.xy_target_out - l_list = ax.plot(rfit, grfit, label="morph", **kwargs) - l_list += ax.plot(rdat, grdat, label="target", **kwargs) - ax.set_xlim([chain.config["xmin"], chain.config["xmax"]]) - ax.legend() - # ax.set_xlabel(r"r ($\mathrm{\AA}$)") - # ax.set_ylabel(r"G ($\mathrm{\AA}^{-2}$)") - - return l_list diff --git a/src/diffpy/morph/morph_helpers/__init__.py b/src/diffpy/morph/morph_helpers/__init__.py deleted file mode 100644 index c59dd2f5..00000000 --- a/src/diffpy/morph/morph_helpers/__init__.py +++ /dev/null @@ -1,23 +0,0 @@ -#!/usr/bin/env python -############################################################################## -# -# diffpy.morph by DANSE Diffraction group -# Simon J. L. Billinge -# (c) 2010 Trustees of the Columbia University -# in the City of New York. All rights reserved. -# -# See AUTHORS.txt for a list of people who contributed. -# See LICENSE.txt for license information. -# -############################################################################## -"""List of helpers for certain morphing operations (currently only used -for smear).""" - -from diffpy.morph.morph_helpers.transformpdftordf import TransformXtalPDFtoRDF -from diffpy.morph.morph_helpers.transformrdftopdf import TransformXtalRDFtoPDF - -# List of helpers -morph_helpers = [ - TransformXtalPDFtoRDF, - TransformXtalRDFtoPDF, -] diff --git a/src/diffpy/morph/morph_helpers/transformpdftordf.py b/src/diffpy/morph/morph_helpers/transformpdftordf.py deleted file mode 100644 index 31331ed7..00000000 --- a/src/diffpy/morph/morph_helpers/transformpdftordf.py +++ /dev/null @@ -1,56 +0,0 @@ -#!/usr/bin/env python -############################################################################## -# -# diffpy.morph by DANSE Diffraction group -# Simon J. L. Billinge -# (c) 2010 Trustees of the Columbia University -# in the City of New York. All rights reserved. -# -# File coded by: Chris Farrow -# -# See AUTHORS.txt for a list of people who contributed. -# See LICENSE.txt for license information. -# -############################################################################## -"""Class TransformXtalPDFtoRDF -- Transform crystal PDFs to RDFs.""" - - -from diffpy.morph.morphs.morph import LABEL_GR, LABEL_RA, LABEL_RR, Morph - - -class TransformXtalPDFtoRDF(Morph): - """Transform crystal PDFs to RDFs. - - Converts both morph data and target data PDFs to RDFs. - - Configuration variables: - - baselineslope -- The slope of the PDF baseline. With the perfect scale, - the baseline slope is equal to -4*pi*rho0, where rho0 - is the density of the crystalline sample. - - With s = baselineslope, - R(r) = r * (G(r) - r * s) - """ - - # Define input output types - summary = "Turn the PDF into the RDF for both the morph and target" - xinlabel = LABEL_RA - yinlabel = LABEL_GR - xoutlabel = LABEL_RA - youtlabel = LABEL_RR - parnames = ["baselineslope"] - - def morph(self, x_morph, y_morph, x_target, y_target): - """Return corresponding RDF given PDF.""" - Morph.morph(self, x_morph, y_morph, x_target, y_target) - morph_baseline = self.baselineslope * self.x_morph_in - self.y_morph_out = self.x_morph_in * (self.y_morph_in - morph_baseline) - target_baseline = self.baselineslope * self.x_target_in - self.y_target_out = self.x_target_in * ( - self.y_target_in - target_baseline - ) - return self.xyallout - - -# End of class TransformXtalPDFtoRDF diff --git a/src/diffpy/morph/morph_helpers/transformrdftopdf.py b/src/diffpy/morph/morph_helpers/transformrdftopdf.py deleted file mode 100644 index 54656ccf..00000000 --- a/src/diffpy/morph/morph_helpers/transformrdftopdf.py +++ /dev/null @@ -1,64 +0,0 @@ -#!/usr/bin/env python -############################################################################## -# -# diffpy.morph by DANSE Diffraction group -# Simon J. L. Billinge -# (c) 2010 Trustees of the Columbia University -# in the City of New York. All rights reserved. -# -# File coded by: Chris Farrow -# -# See AUTHORS.txt for a list of people who contributed. -# See LICENSE.txt for license information. -# -############################################################################## -"""Class TransformXtalRDFtoPDF -- Transform crystal RDFs to PDFs.""" - - -import numpy - -from diffpy.morph.morphs.morph import LABEL_GR, LABEL_RA, LABEL_RR, Morph - - -class TransformXtalRDFtoPDF(Morph): - """Transform crystal RDFs to PDFs. - - Converts both morph data and target data RDFs to PDFs. - - Configuration variables: - - baselineslope -- The slope of the PDF baseline. With the perfect scale, - the baseline slope is equal to -4*pi*rho0, where rho0 - is the density of the crystalline sample. - - With s = baselineslope, - G(r) = R(r) / r + r * s - """ - - # Define input output types - summary = "Turn the PDF into the RDF for both the morph and target" - xinlabel = LABEL_RA - yinlabel = LABEL_RR - xoutlabel = LABEL_RA - youtlabel = LABEL_GR - parnames = ["baselineslope"] - - def morph(self, x_morph, y_morph, x_target, y_target): - """Return corresponding PDF given RDF.""" - Morph.morph(self, x_morph, y_morph, x_target, y_target) - morph_baseline = self.baselineslope * self.x_morph_in - target_baseline = self.baselineslope * self.x_target_in - with numpy.errstate(divide="ignore", invalid="ignore"): - self.y_target_out = ( - self.y_target_in / self.x_target_in + target_baseline - ) - self.y_target_out[self.x_target_in == 0] = 0 - with numpy.errstate(divide="ignore", invalid="ignore"): - self.y_morph_out = ( - self.y_morph_in / self.x_morph_in + morph_baseline - ) - self.y_morph_out[self.x_morph_in == 0] = 0 - return self.xyallout - - -# End of class MorphScale diff --git a/src/diffpy/morph/morph_io.py b/src/diffpy/morph/morph_io.py deleted file mode 100644 index cf194f54..00000000 --- a/src/diffpy/morph/morph_io.py +++ /dev/null @@ -1,568 +0,0 @@ -#!/usr/bin/env python -############################################################################## -# -# diffpy.morph by DANSE Diffraction group -# Simon J. L. Billinge -# (c) 2010 Trustees of the Columbia University -# in the City of New York. All rights reserved. -# -# File coded by: -# -# See AUTHORS.txt for a list of people who contributed. -# See LICENSE.txt for license information. -# -############################################################################## - - -from __future__ import print_function - -import inspect -import sys -import warnings -from pathlib import Path - -import numpy - -import diffpy.morph.tools as tools -from diffpy.morph import __save_morph_as__ - - -def custom_formatwarning(msg, *args, **kwargs): - return f"{msg}\n" - - -warnings.formatwarning = custom_formatwarning - - -def build_morph_inputs_container( - scale, - stretch, - smear_pdf, - smear, - hshift, - vshift, - squeeze, -): - """Helper function to extract input morphing parameters for CLI - morphs. Python morphs are handled separately. - - Parameters - ---------- - scale - opts.scale - stretch - opts.stretch - smear_pdf - opts.smear_pdf - smear - opts.smear - hshift - opts.hshift - vshift - opts.vshift - squeeze - opts.squeeze - - Returns - ------- - dict - The dictionary of input morphing parameters. - Only one of smear and smear_pdf is included - (takes smear_pdf over smear when both exist). - Does not include hshift if a degree zero - or above squeeze is used. - Does not include stretch if a degree one - or above squeeze is used. - """ - squeeze_poly_deg = -1 - squeeze_in = None - if squeeze is not None: - squeeze_in = {} - # handle list/tuple input - if len(squeeze) > 1 and squeeze[0] == "[" and squeeze[-1] == "]": - squeeze = squeeze[1:-1] - elif len(squeeze) > 1 and squeeze[0] == "(" and squeeze[-1] == ")": - squeeze = squeeze[1:-1] - squeeze_coeffs = squeeze.strip().split(",") - idx = 0 - for _, coeff in enumerate(squeeze_coeffs): - if coeff.strip() != "": - try: - squeeze_in.update({f"a{idx}": float(coeff)}) - idx += 1 - except ValueError: - # user has already been warned - pass - squeeze_poly_deg = len(squeeze_in.keys()) - - scale_in = scale - if squeeze_poly_deg < 1: - stretch_in = stretch - else: - stretch_in = None - if smear_pdf is None: - smear_in = smear - else: - smear_in = smear_pdf - morph_inputs = { - "scale": scale_in, - "stretch": stretch_in, - "smear": smear_in, - } - - if squeeze_poly_deg < 0: - hshift_in = hshift - else: - hshift_in = None - vshift_in = vshift - morph_inputs.update({"hshift": hshift_in, "vshift": vshift_in}) - - if squeeze_in is not None: - for idx, _ in enumerate(squeeze_in): - morph_inputs.update({f"squeeze a{idx}": squeeze_in[f"a{idx}"]}) - - return morph_inputs - - -def single_morph_output( - morph_inputs, - morph_results, - save_file=None, - morph_file=None, - xy_out=None, - verbose=False, - stdout_flag=False, -): - """Helper function for printing details about a single morph. - Handles both printing to terminal and printing to a file. - - Parameters - ---------- - morph_inputs: dict - Parameters given by the user. - morph_results: dict - Resulting data after morphing. - save_file - Name of file to print to. If None (default) print to terminal. - morph_file - Name of the morphed function file. Required when printing to a - non-terminal file. - param xy_out: list - List of the form [x_morph_out, y_morph_out]. x_morph_out is a List of - r values and y_morph_out is a List of gr values. - verbose: bool - Print additional details about the morph when True (default False). - stdout_flag: bool - Print to terminal when True (default False). - """ - - # Input and output parameters - morphs_in = "\n# Input morphing parameters:\n" - morphs_in += ( - "\n".join( - f"# {key} = {morph_inputs[key]}" for key in morph_inputs.keys() - ) - + "\n" - ) - - mr_copy = morph_results.copy() - morphs_out = "# Optimized morphing parameters:\n" - # Handle special inputs (numerical) - if "squeeze" in mr_copy: - sq_dict = mr_copy.pop("squeeze") - rw_pos = list(mr_copy.keys()).index("Rw") - morph_results_list = list(mr_copy.items()) - for idx, _ in enumerate(sq_dict): - morph_results_list.insert( - rw_pos + idx, (f"squeeze a{idx}", sq_dict[f"a{idx}"]) - ) - mr_copy = dict(morph_results_list) - - # Handle special inputs (functional remove) - func_dicts = { - "funcxy": [None, None], - "funcx": [None, None], - "funcy": [None, None], - } - for func in func_dicts.keys(): - if f"{func}_function" in mr_copy: - func_dicts[func][0] = mr_copy.pop(f"{func}_function") - if func in mr_copy: - func_dicts[func][1] = mr_copy.pop(func) - rw_pos = list(mr_copy.keys()).index("Rw") - morph_results_list = list(mr_copy.items()) - for idx, key in enumerate(func_dicts[func][1]): - morph_results_list.insert( - rw_pos + idx, (f"{func} {key}", func_dicts[func][1][key]) - ) - mr_copy = dict(morph_results_list) - - # Normal inputs - morphs_out += "\n".join( - f"# {key} = {mr_copy[key]:.6f}" for key in mr_copy.keys() - ) - - # Handle special inputs (functional add) - for func in func_dicts.keys(): - if func_dicts[func][0] is not None: - morphs_in += f'# {func} function =\n"""\n' - f_code, _ = inspect.getsourcelines(func_dicts[func][0]) - n_leading = len(f_code[0]) - len(f_code[0].lstrip()) - for idx, f_line in enumerate(f_code): - f_code[idx] = f_line[n_leading:] - morphs_in += "".join(f_code) - morphs_in += '"""\n' - - # Printing to terminal - if stdout_flag: - print(f"{morphs_in}\n{morphs_out}\n") - - # Saving to file - if save_file is not None: - if not Path(morph_file).exists(): - path_name = "NO FILE PATH PROVIDED" - else: - path_name = str(Path(morph_file).resolve()) - header = "# Function created by diffpy.morph\n" - header += f"# from {path_name}" - - header_verbose = f"{morphs_in}\n{morphs_out}" - - if save_file != "-": - with open(save_file, "w") as outfile: - # Print out a header (more if verbose) - print(header, file=outfile) - if verbose: - print(header_verbose, file=outfile) - - # Print table with label - print("\n# Labels: [x] [fx]", file=outfile) - numpy.savetxt(outfile, numpy.transpose(xy_out)) - - if stdout_flag: - # Indicate successful save - save_message = f"# Morph saved to {save_file}\n" - print(save_message) - - else: - # Just print table with label if save is to stdout - print("# Labels: [x] [fx]") - numpy.savetxt(sys.stdout, numpy.transpose(xy_out)) - - -def create_morphs_directory(save_directory): - """Create a directory for saving multiple morphed functions. - - Takes in a user-given path to a directory save_directory and create a - subdirectory named Morphs. diffpy.morph will save all morphs into the - Morphs subdirectory while metadata about the morphs will be stored in - save_directory outside Morphs. - - Parameters - ---------- - save_directory - Path to a directory. diffpy.morph will save all generated files within - this directory. - - Returns - ------- - str - The absolute path to the Morph subdirectory. - """ - # Make directory to save files in if it does not already exist - Path(save_directory).mkdir(parents=True, exist_ok=True) - - # Morphs will be saved in the subdirectory "Morphs" - morphs_subdirectory = Path(save_directory).joinpath("Morphs") - morphs_subdirectory.mkdir(exist_ok=True) - - return str(morphs_subdirectory.resolve()) - - -def get_multisave_names(target_list: list, save_names_file=None, mm=False): - """Create or import a dictionary that specifies names to save morphs - as. First attempt to import names from a specified file. If names - for certain morphs not found, use default naming scheme: - 'Morph_with_Target_.cgr'. - - Used when saving multiple morphs. - - Parameters - ---------- - target_list: list - Target (or Morph if mm enabled) functions used for each morph. - save_names_file - Name of file to import save names dictionary from (default None). - mm: bool - Rather than multiple targets, multiple morphs are being done. - - Returns - ------- - dict - The names to save each morph as. Keys are the target function file - names used to produce that morph. - """ - - # Dictionary storing save file names - save_names = {} - - # Import names from a serial file - if save_names_file is not None: - # Names should be stored properly in save_names_file - save_names = tools.deserialize(save_names_file) - # Apply default naming scheme to missing targets - for target_file in target_list: - if target_file.name not in save_names.keys(): - if not mm: - save_names.update( - { - target_file.name: { - __save_morph_as__: ( - f"Morph_with_Target_{target_file.stem}.cgr" - ) - } - } - ) - else: - save_names.update( - { - target_file.name: { - __save_morph_as__: ( - f"Morph_of_{target_file.stem}.cgr" - ) - } - } - ) - return save_names - - -def multiple_morph_output( - morph_inputs, - morph_results, - target_files, - field=None, - field_list=None, - save_directory=None, - morph_file=None, - target_directory=None, - verbose=False, - stdout_flag=False, - mm=False, -): - """Helper function for printing details about a series of multiple - morphs. Handles both printing to terminal and printing to a file. - - Parameters - ---------- - morph_inputs: dict - Input parameters given by the user. - morph_results: dict - Resulting data after morphing. - target_files: list - Files that acted as targets to morphs. - save_directory - Name of directory to save morphs in. - field - Name of field if data was sorted by a particular field. - Otherwise, leave blank. - field_list: list - List of field values for each target function. - Generated by diffpy.morph.tools.field_sort(). - morph_file - Name of the morphed function file. - Required to give summary data after saving to a directory. - target_directory - Name of the directory containing the target function files. - Required to give summary data after saving to a directory. - verbose: bool - Print additional summary details when True (default False). - stdout_flag: bool - Print to terminal when True (default False). - mm: bool - Multiple morphs done with a single target rather than multiple - targets for a single morphed file. Swaps morph and target in the code. - """ - - # Input parameters used for every morph - inputs = "\n# Input morphing parameters:\n" - inputs += "\n".join( - f"# {key} = {morph_inputs[key]}" for key in morph_inputs.keys() - ) - - # Verbose to get output for every morph - verbose_outputs = "" - if verbose: - # Output for every morph - # (information repeated in a succinct table below) - for target in morph_results.keys(): - if not mm: - output = f"\n# Target: {target}\n" - else: - output = f"\n# Morph: {target}\n" - output += "# Optimized morphing parameters:\n" - output += "\n".join( - f"# {param} = {morph_results[target][param]:.6f}" - for param in morph_results[target] - ) - verbose_outputs += f"{output}\n" - - # Get items we want to put in table - tabulated_results = tabulate_results(morph_results) - - # Table labels - if not mm: - labels = "\n# Labels: [Target]" - else: - labels = "\n# Labels: [Morph]" - if field is not None: - labels += f" [{field}]" - for param in tabulated_results.keys(): - if len(tabulated_results[param]) > 0: - labels += f" [{param}]" - - # Corresponding table - table = f"{labels}\n" - for idx in range(len(target_files)): - row = f"{target_files[idx]}" - if field_list is not None: - row += f" {field_list[idx]}" - for param in tabulated_results.keys(): - if len(tabulated_results[param]) > idx: - row += f" {tabulated_results[param][idx]:0.6f}" - table += f"{row}\n" - table = table[:-1] # Remove extra indent - - # Printing summary to terminal - if stdout_flag: - print(f"{inputs}\n{verbose_outputs}{table}\n") - - # Saving summary as a file - if save_directory is not None: - morph_path_name = str(Path(morph_file).resolve()) - target_path_name = str(Path(target_directory).resolve()) - - header = "# Data generated by diffpy.morph\n" - if not mm: - header += f"# from morphing {morph_path_name}\n" - header += f"# with target directory {target_path_name}" - else: - header += f"# from morphing directory {target_path_name}\n" - header += f"# with target {morph_path_name}" - reference_table = Path(save_directory).joinpath( - "Morph_Reference_Table.txt" - ) - with open(reference_table, "w") as reference: - print( - f"{header}\n{inputs}\n{verbose_outputs}{table}", file=reference - ) - - if stdout_flag: - # Indicate successful save - save_message = ( - f"# Morphs saved in the directory {save_directory}\n" - ) - print(save_message) - - -def tabulate_results(multiple_morph_results): - """Helper function to make a data table summarizing details about - the results of multiple morphs. - - Parameters - ---------- - multiple_morph_results - A collection of Dictionaries. Each Dictionary summarizes the - resultsof a single morph. - - Returns - ------- - tabulated_results: dict - Keys in tabulated_results are the table's column names and each - corresponding value is a list of data for that column. - """ - - # We only care about the following parameters in our data tables - relevant_parameters = ["Scale", "Smear", "Stretch", "Pearson", "Rw"] - - # Keys in this table represent column names and the value will be a list - # of column data - tabulated_results = {} - for param in relevant_parameters: - tabulated_results.update( - { - param: tools.get_values_from_dictionary_collection( - multiple_morph_results, param - ) - } - ) - return tabulated_results - - -def handle_extrapolation_warnings(morph): - if morph is not None: - extrapolation_info = morph.extrapolation_info - if extrapolation_info is not None: - is_extrap_low = extrapolation_info["is_extrap_low"] - is_extrap_high = extrapolation_info["is_extrap_high"] - cutoff_low = extrapolation_info["cutoff_low"] - cutoff_high = extrapolation_info["cutoff_high"] - - if is_extrap_low and is_extrap_high: - wmsg = ( - "Warning: points with grid value below " - f"{cutoff_low} and above " - f"{cutoff_high} " - f"are extrapolated." - ) - elif is_extrap_low: - wmsg = ( - "Warning: points with grid value below " - f"{cutoff_low} " - f"are extrapolated." - ) - elif is_extrap_high: - wmsg = ( - "Warning: points with grid value above " - f"{cutoff_high} " - f"are extrapolated." - ) - else: - wmsg = None - - if wmsg: - warnings.warn( - wmsg, - UserWarning, - ) - - -def handle_check_increase_warning(squeeze_morph): - if squeeze_morph is not None: - if not squeeze_morph.strictly_increasing: - wmsg = ( - "Warning: The squeeze morph has interpolated your morphed " - "function from a non-monotonically increasing grid. " - "\nThis may not be an issue, but please check for your " - "particular case. " - "\nTo avoid squeeze making your grid non-monotonic, " - "here are some suggested fixes: " - "\n(1) Please decrease the order of your polynomial and " - "try again. " - "\n(2) If you are using initial guesses of all 0, please " - "ensure your objective function only requires a small " - "polynomial squeeze to match your reference. " - "(In other words, there is good agreement between the two " - "functions.) " - "\n(3) If you expect a large polynomial squeeze to be " - "needed, please ensure your initial parameters for the " - "polynomial morph result in good agreement between your " - "reference and objective functions. " - "One way to obtain such parameters is to " - "first apply a --hshift and --stretch morph. " - "Then, use the hshift parameter for a0 and stretch " - "parameter for a1." - ) - warnings.warn( - wmsg, - UserWarning, - ) diff --git a/src/diffpy/morph/morphapp.py b/src/diffpy/morph/morphapp.py deleted file mode 100755 index 5b03a6ad..00000000 --- a/src/diffpy/morph/morphapp.py +++ /dev/null @@ -1,1291 +0,0 @@ -#!/usr/bin/env python -############################################################################## -# -# diffpy.morph by DANSE Diffraction group -# Simon J. L. Billinge -# (c) 2010 Trustees of the Columbia University -# in the City of New York. All rights reserved. -# -# File coded by: Chris Farrow -# -# See AUTHORS.txt for a list of people who contributed. -# See LICENSE.txt for license information. -# -############################################################################## - -from __future__ import print_function - -import sys -from pathlib import Path - -import numpy - -import diffpy.morph.morph_helpers as helpers -import diffpy.morph.morph_io as io -import diffpy.morph.morphs as morphs -import diffpy.morph.plot as plot -import diffpy.morph.refine as refine -import diffpy.morph.tools as tools -from diffpy.morph import __save_morph_as__ -from diffpy.morph.version import __version__ - - -def create_option_parser(): - import optparse - - prog_short = Path( - sys.argv[0] - ).name # Program name, compatible w/ all OS paths - - class CustomParser(optparse.OptionParser): - def __init__(self, *args, **kwargs): - super(CustomParser, self).__init__(*args, **kwargs) - - def morph_error(self, msg, error): - """morph_error(msg : string) - - Print a message incorporating 'msg' to stderr and exit. Does - not print usage. - """ - raise error(f"{self.get_prog_name()}: {msg}") - - parser = CustomParser( - usage="\n".join( - [ - "%prog [options] MORPHFILE TARGETFILE", - "Manipulate and compare functions.", - "Use --help for help.", - ] - ), - epilog="\n".join( - [ - "Please report bugs to diffpy-users@googlegroups.com.", - ( - "For more information, see the diffpy.morph website at " - "https://www.diffpy.org/diffpy.morph." - ), - ] - ), - ) - - parser.add_option( - "-V", - "--version", - action="version", - help="Show program version and exit.", - ) - parser.version = __version__ - parser.add_option( - "-s", - "--save", - metavar="NAME", - dest="slocation", - help=( - "Save the manipulated function to a file named NAME. " - "Use '-' for stdout. " - "When --multiple- is enabled, " - "save each manipulated function as a file in a directory " - "named NAME. " - "you can specify names for each saved function file using " - "--save-names-file." - ), - ) - parser.add_option( - "--diff", - "--get-diff", - dest="get_diff", - action="store_true", - help=( - "Save the difference curve rather than the manipulated function. " - "This is computed as manipulated function minus target function. " - "The difference curve is computed on the interval shared by the " - "grid of the objective and target function." - ), - ) - parser.add_option( - "-v", - "--verbose", - dest="verbose", - action="store_true", - help="Print additional header details to saved files.", - ) - parser.add_option( - "--xmin", - type="float", - metavar="XMIN", - help="Minimum x-value (abscissa) to use for function comparisons.", - ) - parser.add_option( - "--xmax", - type="float", - metavar="XMAX", - help="Maximum x-value (abscissa) to use for function comparisons.", - ) - parser.add_option( - "--tolerance", - "-t", - type="float", - metavar="TOL", - help="Specify refiner tolerance as TOL. Default: 10e-8.", - ) - parser.add_option( - "--pearson", - action="store_true", - dest="pearson", - help=( - "Maximize agreement in the Pearson function. " - "Note that this is insensitive to scale." - ), - ) - parser.add_option( - "--addpearson", - action="store_true", - dest="addpearson", - help=( - "Maximize agreement in the Pearson function as well as " - "minimizing the residual." - ), - ) - - # Manipulations - group = optparse.OptionGroup( - parser, - "Manipulations", - ( - "These options select the manipulations that are to be applied " - "to the function from MORPHFILE. " - "The passed values will be refined unless specifically " - "excluded with the -a or -x options. " - "If no option is specified, the functions from MORPHFILE and " - "TARGETFILE will be plotted without any manipulations." - ), - ) - parser.add_option_group(group) - group.add_option( - "-a", - "--apply", - action="store_false", - dest="refine", - help="Apply manipulations but do not refine.", - ) - group.add_option( - "-x", - "--exclude", - action="append", - dest="exclude", - metavar="MANIP", - help=( - "Exclude a manipulation from refinement by name. " - "This can appear multiple times." - ), - ) - group.add_option( - "--scale", - type="float", - metavar="SCALE", - help=( - "Apply scale factor SCALE. " - "This multiplies the function ordinate by SCALE." - ), - ) - group.add_option( - "--stretch", - type="float", - metavar="STRETCH", - help=( - "Stretch function grid by a fraction STRETCH. " - "This multiplies the function grid by 1+STRETCH." - ), - ) - group.add_option( - "--squeeze", - metavar="a0,a1,...,an", - help=( - "Squeeze function grid given a polynomial " - "a0+a1*x+a2*x^2+...a_n*x^n." - "n is dependent on the number of values in the " - "user-inputted comma-separated list. " - "Repeated and trailing commas are removed before parsing." - "When this option is enabled, --hshift is disabled. " - "When n>1, --stretch is disabled. " - "See online documentation for more information." - ), - ) - group.add_option( - "--smear", - type="float", - metavar="SMEAR", - help=( - "Smear the peaks with a Gaussian of width SMEAR. " - "This is done by convolving the function with a " - "Gaussian with standard deviation SMEAR. " - "If both --smear and --smear-pdf are enabled, " - "only --smear-pdf will be applied." - ), - ) - group.add_option( - "--smear-pdf", - type="float", - metavar="SMEAR", - help=( - "Convert PDF to RDF. " - "Then, smear peaks with a Gaussian of width SMEAR. " - "Convert back to PDF. " - "If both --smear and --smear-pdf are enabled, " - "only --smear-pdf will be applied." - ), - ) - group.add_option( - "--slope", - type="float", - dest="baselineslope", - help=( - "Slope of the baseline. " - "For a bulk material with scale factor 1, " - "this will have value -4\u03C0 times the atomic density. " - "Otherwise, you can estimate it by dividing the y " - "position from the x position " - "of the base of the first peak. " - "This is used with the option " - "--smear-pdf to convert from the PDF to RDF. " - "It will be estimated as a number near" - "-0.5 if not provided. " - ), - ) - group.add_option( - "--hshift", - type="float", - metavar="HSHIFT", - help="Shift the function horizontally by HSHIFT to the right.", - ) - group.add_option( - "--vshift", - type="float", - metavar="VSHIFT", - help="Shift the function vertically by VSHIFT upward.", - ) - group.add_option( - "--qdamp", - type="float", - metavar="QDAMP", - help="Dampen PDF by a factor QDAMP.", - ) - group.add_option( - "--radius", - type="float", - metavar="RADIUS", - help=( - "Apply characteristic function of sphere with radius " - "RADIUS. If PRADIUS is also specified, instead apply " - "characteristic function of spheroid with equatorial " - "radius RADIUS and polar radius PRADIUS." - ), - ) - group.add_option( - "--pradius", - type="float", - metavar="PRADIUS", - help=( - "Apply characteristic function of spheroid with " - "equatorial radius RADIUS and polar radius PRADIUS. If only " - "PRADIUS is specified, instead apply characteristic function of " - "sphere with radius PRADIUS." - ), - ) - group.add_option( - "--iradius", - type="float", - metavar="IRADIUS", - help=( - "Apply inverse characteristic function of sphere with radius " - "IRADIUS. If IPRADIUS is also specified, instead apply inverse " - "characteristic function of spheroid with equatorial radius " - "IRADIUS and polar radius IPRADIUS." - ), - ) - group.add_option( - "--ipradius", - type="float", - metavar="IPRADIUS", - help=( - "Apply inverse characteristic function of spheroid with " - "equatorial radius IRADIUS and polar radius IPRADIUS. If only " - "IPRADIUS is specified, instead apply inverse characteristic " - "function of sphere with radius IPRADIUS." - ), - ) - - # Plot Options - group = optparse.OptionGroup( - parser, - "Plot Options", - ( - "These options control plotting. The manipulated and target" - "functions will be plotted against each other with a difference " - "curve below. " - "When --multiple- is enabled, the value of a " - "parameter (specified by --plot-parameter) will be plotted " - "instead." - ), - ) - parser.add_option_group(group) - group.add_option( - "-n", - "--noplot", - action="store_false", - dest="plot", - help="""Do not show a plot.""", - ) - group.add_option( - "--mlabel", - metavar="MLABEL", - dest="mlabel", - help=( - "Set label for morphed data to MLABEL on plot. " - "Default label is MORPHFILE." - ), - ) - group.add_option( - "--tlabel", - metavar="TLABEL", - dest="tlabel", - help=( - "Set label for target data to TLABEL on plot. " - "Default label is TARGETFILE." - ), - ) - group.add_option( - "--pmin", - type="float", - help="Minimum x-value to plot. Defaults to XMIN.", - ) - group.add_option( - "--pmax", - type="float", - help="Maximum x-value to plot. Defaults to XMAX.", - ) - group.add_option( - "--maglim", - type="float", - help="Magnify plot curves beyond x=MAGLIM by MAG.", - ) - group.add_option( - "--mag", - type="float", - help="Magnify plot curves beyond x=MAGLIM by MAG.", - ) - group.add_option( - "--lwidth", type="float", help="Line thickness of plotted curves." - ) - - # Multiple morph options - group = optparse.OptionGroup( - parser, - "Multiple Morphs", - ( - "This program can morph a function against multiple targets in" - " one command. " - "See -s and Plot Options for how saving and plotting " - "functionality changes when performing multiple morphs." - ), - ) - parser.add_option_group(group) - group.add_option( - "--multiple-morphs", - dest="multiple_morphs", - action="store_true", - help=( - f"Usage: '{prog_short} --multiple-morphs [options] DIRECTORY " - f"TARGET'. " - f"Morphs every file in DIRECTORY to the a single TARGET file. " - f"Paths for DIRECTORY and TARGET are relative to the current " - f"working directory. " - "By default, the Rw for each morph is plotted, where the x-axis " - "is sorted alphanumerically by filename of the file being " - "morphed. " - "Use --sort-by option to change the x-axis order. " - "Use --plot-parameter to modify the parameter plotted on the " - "y-axis." - ), - ) - group.add_option( - "--multiple-targets", - dest="multiple_targets", - action="store_true", - help=( - f"Usage: '{prog_short} --multiple-targets [options] MORPH " - f"DIRECTORY'. " - f"Morphs the MORPH file to every file in DIRECTORY. " - f"Paths for MORPH and DIRECTORY are relative to the current " - f"working directory. " - "By default, the Rw for each morph is plotted, where the x-axis " - "is sorted alphanumerically by filename of the file being " - "morphed. " - "Use --sort-by option to change the x-axis order. " - "Use --plot-parameter to modify the parameter plotted on the " - "y-axis." - ), - ) - group.add_option( - "--sort-by", - metavar="FIELD", - dest="field", - help=( - "Used with --multiple- to sort files in " - "DIRECTORY by FIELD. " - "If the FIELD being used has a numerical value, sort from " - "lowest to highest unless --reverse is enabled. " - "Otherwise, sort in ASCII sort order. " - "The program will look for the FIELD (case insensitive) in the " - "header of each of the files in DIRECTORY. " - "If plotting is enabled, the x-axis of the plot will be the " - "field." - ), - ) - group.add_option( - "--reverse", - dest="reverse", - action="store_true", - help="""Sort from highest to lowest instead.""", - ) - group.add_option( - "--serial-file", - metavar="SERIALFILE", - dest="serfile", - help=( - "Look for FIELD in a serialization file (e.g. .json) instead. " - "Must specify name of serial file SERIALFILE." - ), - ) - group.add_option( - "--save-names-file", - metavar="NAMESFILE", - dest="snamesfile", - help=( - "Used when both -s and --multiple- are enabled. " - "Specify names for each manipulated function when saving " - "(see -s) using a serial file NAMESFILE. " - "The format of NAMESFILE should be as follows: " - "each target function is an entry in NAMESFILE. " - "For each entry, there should be a key {__save_morph_as__} " - "whose value specifies the name to save the manipulated " - "function as." - "An example .json serialization file is included in the " - "tutorial directory on the package GitHub repository." - ), - ) - group.add_option( - "--plot-parameter", - metavar="PLOTPARAM", - dest="plotparam", - help=( - "Used when both plotting and --multiple- are " - "enabled. Choose a PLOTPARAM to plot for each morph (i.e. adding " - "--plot-parameter=Pearson means the program will display a plot " - "of the Pearson correlation coefficient for each morph-target pair" - "). PLOTPARAM is not case sensitive, so both Pearson and pearson " - "indicate the same parameter. When PLOTPARAM is not specified, Rw " - "values for each morph-target pair will be plotted. PLOTPARAM " - "will be displayed as the vertical axis label for the plot." - ), - ) - - # Defaults - parser.set_defaults(multiple=False) - parser.set_defaults(reverse=False) - parser.set_defaults(plot=True) - parser.set_defaults(refine=True) - parser.set_defaults(pearson=False) - parser.set_defaults(addpearson=False) - parser.set_defaults(mag=5) - parser.set_defaults(lwidth=1.5) - - return parser - - -def single_morph( - parser, opts, pargs, stdout_flag=True, python_wrap=False, pymorphs=None -): - if len(pargs) < 2: - parser.morph_error( - "You must supply MORPHFILE and TARGETFILE.", TypeError - ) - elif len(pargs) > 2 and not python_wrap: - parser.morph_error( - "Too many arguments. Make sure you only supply " - "MORPHFILE and TARGETFILE.", - TypeError, - ) - elif not (len(pargs) == 2 or len(pargs) == 6) and python_wrap: - parser.morph_error("Python wrapper error.", RuntimeError) - - # Get the PDFs - # If we get from python, we may wrap, which has input size 4 - if len(pargs) == 6 and python_wrap: - x_morph = pargs[2] - y_morph = pargs[3] - x_target = pargs[4] - y_target = pargs[5] - else: - x_morph, y_morph = getPDFFromFile(pargs[0]) - x_target, y_target = getPDFFromFile(pargs[1]) - - if y_morph is None: - parser.morph_error(f"No data table found in: {pargs[0]}.", ValueError) - if y_target is None: - parser.morph_error(f"No data table found in: {pargs[1]}.", ValueError) - - # Get tolerance - tolerance = 1e-08 - if opts.tolerance is not None: - tolerance = opts.tolerance - - # Get configuration values - scale_in = "None" - stretch_in = "None" - smear_in = "None" - hshift_in = "None" - vshift_in = "None" - config = {"xmin": opts.xmin, "xmax": opts.xmax, "xstep": None} - if ( - opts.xmin is not None - and opts.xmax is not None - and opts.xmax <= opts.xmin - ): - emsg = "xmin must be less than xmax" - parser.morph_error(emsg, ValueError) - - # Set up the morphs - chain = morphs.MorphChain(config) - refpars = [] - - # Python-Specific Morphs - if pymorphs is not None: - # funcxy/funcx/funcy value is a tuple (function,{param_dict}) - if "funcxy" in pymorphs: - mfxy_function = pymorphs["funcxy"][0] - mfxy_params = pymorphs["funcxy"][1] - chain.append(morphs.MorphFuncxy()) - config["funcxy_function"] = mfxy_function - config["funcxy"] = mfxy_params - refpars.append("funcxy") - if "funcx" in pymorphs: - mfx_function = pymorphs["funcx"][0] - mfx_params = pymorphs["funcx"][1] - chain.append(morphs.MorphFuncx()) - config["funcx_function"] = mfx_function - config["funcx"] = mfx_params - refpars.append("funcx") - if "funcy" in pymorphs: - mfy_function = pymorphs["funcy"][0] - mfy_params = pymorphs["funcy"][1] - chain.append(morphs.MorphFuncy()) - config["funcy_function"] = mfy_function - config["funcy"] = mfy_params - refpars.append("funcy") - - # Squeeze - squeeze_poly_deg = -1 - squeeze_dict_in = {} - squeeze_morph = None - if opts.squeeze is not None: - # Handles both list and csv input - if ( - len(opts.squeeze) > 1 - and opts.squeeze[0] == "[" - and opts.squeeze[-1] == "]" - ): - opts.squeeze = opts.squeeze[1:-1] - elif ( - len(opts.squeeze) > 1 - and opts.squeeze[0] == "(" - and opts.squeeze[-1] == ")" - ): - opts.squeeze = opts.squeeze[1:-1] - squeeze_coeffs = opts.squeeze.strip().split(",") - idx = 0 - for _, coeff in enumerate(squeeze_coeffs): - if coeff.strip() != "": - try: - squeeze_dict_in.update({f"a{idx}": float(coeff)}) - idx += 1 - except ValueError: - parser.morph_error( - f"{coeff} could not be converted to float.", ValueError - ) - squeeze_poly_deg = len(squeeze_dict_in.keys()) - squeeze_morph = morphs.MorphSqueeze() - chain.append(squeeze_morph) - config["squeeze"] = squeeze_dict_in - # config["extrap_index_low"] = None - # config["extrap_index_high"] = None - refpars.append("squeeze") - # Scale - if opts.scale is not None: - scale_in = opts.scale - chain.append(morphs.MorphScale()) - config["scale"] = scale_in - refpars.append("scale") - # Stretch - # Only enable stretch if squeeze is lower than degree 1 - stretch_morph = None - if opts.stretch is not None and squeeze_poly_deg < 1: - stretch_morph = morphs.MorphStretch() - chain.append(stretch_morph) - stretch_in = opts.stretch - config["stretch"] = stretch_in - refpars.append("stretch") - # Smear - if opts.smear_pdf is not None: - smear_in = opts.smear_pdf - chain.append(helpers.TransformXtalPDFtoRDF()) - chain.append(morphs.MorphSmear()) - chain.append(helpers.TransformXtalRDFtoPDF()) - refpars.append("smear") - config["smear"] = smear_in - # Set baselineslope if not given - config["baselineslope"] = opts.baselineslope - if opts.baselineslope is None: - config["baselineslope"] = -0.5 - refpars.append("baselineslope") - elif opts.smear is not None: - smear_in = opts.smear - chain.append(morphs.MorphSmear()) - refpars.append("smear") - config["smear"] = smear_in - # Shift - # Only enable hshift is squeeze is not enabled - shift_morph = None - if ( - opts.hshift is not None and squeeze_poly_deg < 0 - ) or opts.vshift is not None: - shift_morph = morphs.MorphShift() - chain.append(shift_morph) - if opts.hshift is not None and squeeze_poly_deg < 0: - hshift_in = opts.hshift - config["hshift"] = hshift_in - refpars.append("hshift") - if opts.vshift is not None: - vshift_in = opts.vshift - config["vshift"] = vshift_in - refpars.append("vshift") - # Size - radii = [opts.radius, opts.pradius] - nrad = 2 - radii.count(None) - if nrad == 1: - radii.remove(None) - config["radius"] = tools.nn_value(radii[0], "radius or pradius") - chain.append(morphs.MorphSphere()) - refpars.append("radius") - elif nrad == 2: - config["radius"] = tools.nn_value(radii[0], "radius") - refpars.append("radius") - config["pradius"] = tools.nn_value(radii[1], "pradius") - refpars.append("pradius") - chain.append(morphs.MorphSpheroid()) - iradii = [opts.iradius, opts.ipradius] - inrad = 2 - iradii.count(None) - if inrad == 1: - iradii.remove(None) - config["iradius"] = tools.nn_value(iradii[0], "iradius or ipradius") - chain.append(morphs.MorphISphere()) - refpars.append("iradius") - elif inrad == 2: - config["iradius"] = tools.nn_value(iradii[0], "iradius") - refpars.append("iradius") - config["ipradius"] = tools.nn_value(iradii[1], "ipradius") - refpars.append("ipradius") - chain.append(morphs.MorphISpheroid()) - - # Resolution - if opts.qdamp is not None: - chain.append(morphs.MorphResolutionDamping()) - refpars.append("qdamp") - config["qdamp"] = opts.qdamp - - # Add the r-range morph, we will remove it when saving and plotting - mrg = morphs.MorphRGrid() - chain.append(mrg) - - # Now remove non-refinable parameters - if opts.exclude is not None: - refpars = list(set(refpars) - set(opts.exclude)) - if "stretch" in opts.exclude: - stretch_morph = None - - # Refine or execute the morph - refiner = refine.Refiner( - chain, x_morph, y_morph, x_target, y_target, tolerance=tolerance - ) - if opts.pearson: - refiner.residual = refiner._pearson - if opts.addpearson: - refiner.residual = refiner._add_pearson - if opts.refine and refpars: - try: - # This works better when we adjust scale and smear first. - if "smear" in refpars: - rptemp = ["smear"] - if "scale" in refpars: - rptemp.append("scale") - refiner.refine(*rptemp) - # Adjust all parameters - refiner.refine(*refpars) - except ValueError as e: - parser.morph_error(str(e), ValueError) - # Smear is not being refined, but baselineslope needs to refined to apply - # smear - # Note that baselineslope is only added to the refine list if smear is - # applied - elif "baselineslope" in refpars: - try: - refiner.refine( - "baselineslope", baselineslope=config["baselineslope"] - ) - except ValueError as e: - parser.morph_error(str(e), ValueError) - else: - chain(x_morph, y_morph, x_target, y_target) - - # THROW ANY WARNINGS HERE - io.handle_extrapolation_warnings(squeeze_morph) - io.handle_check_increase_warning(squeeze_morph) - io.handle_extrapolation_warnings(shift_morph) - io.handle_extrapolation_warnings(stretch_morph) - - # Get Rw for the morph range - rw = tools.getRw(chain) - pcc = tools.get_pearson(chain) - # Replace the MorphRGrid with Morph identity - # This removes the r-range morph as mentioned above - mrg = morphs.Morph() - chain(x_morph, y_morph, x_target, y_target) - - # FOR FUTURE MAINTAINERS - # Any new morph should have their input morph parameters updated here - # You should also update the IO in morph_io - # if you think there requires special handling - - # Input morph parameters - morph_inputs = io.build_morph_inputs_container( - opts.scale, - opts.stretch, - opts.smear_pdf, - opts.smear, - opts.hshift, - opts.vshift, - opts.squeeze, - ) - # Special python morph inputs (for single morph only) - if pymorphs is not None: - if "funcxy" in pymorphs: - for funcxy_param in pymorphs["funcxy"][1].keys(): - morph_inputs.update( - { - f"funcxy {funcxy_param}": pymorphs["funcxy"][1][ - funcxy_param - ] - } - ) - if "funcy" in pymorphs: - for funcy_param in pymorphs["funcy"][1].keys(): - morph_inputs.update( - {f"funcy {funcy_param}": pymorphs["funcy"][1][funcy_param]} - ) - if "funcx" in pymorphs: - for funcy_param in pymorphs["funcx"][1].keys(): - morph_inputs.update( - {f"funcx {funcy_param}": pymorphs["funcx"][1][funcy_param]} - ) - - # Output morph parameters - morph_results = dict(config.items()) - # Ensure Rw, Pearson last two outputs - morph_results.update({"Rw": rw}) - morph_results.update({"Pearson": pcc}) - - # Print summary to terminal and save morph to file if requested - xy_save = [chain.x_morph_out, chain.y_morph_out] - if opts.get_diff is not None: - diff_chain = morphs.MorphChain( - {"xmin": None, "xmax": None, "xstep": None} - ) - diff_chain.append(morphs.MorphRGrid()) - diff_chain( - chain.x_morph_out, - chain.y_morph_out, - chain.x_target_in, - chain.y_target_in, - ) - xy_save = [ - diff_chain.x_morph_out, - diff_chain.y_morph_out - diff_chain.y_target_out, - ] - try: - io.single_morph_output( - morph_inputs, - morph_results, - save_file=opts.slocation, - morph_file=pargs[0], - xy_out=xy_save, - verbose=opts.verbose, - stdout_flag=stdout_flag, - ) - - except (FileNotFoundError, RuntimeError) as e: - save_fail_message = "Unable to save to designated location." - parser.morph_error(save_fail_message, type(e)) - - if opts.plot: - pairlist = [chain.xy_target_out, chain.xy_morph_out] - labels = [pargs[1], pargs[0]] # Default is to use file names - - # If user chooses labels - if opts.mlabel is not None: - labels[1] = opts.mlabel - if opts.tlabel is not None: - labels[0] = opts.tlabel - - # Plot extent defaults to calculation extent - pmin = opts.pmin if opts.pmin is not None else opts.xmin - pmax = opts.pmax if opts.pmax is not None else opts.xmax - maglim = opts.maglim - mag = opts.mag - l_width = opts.lwidth - plot.compare_funcs( - pairlist, - labels, - xmin=pmin, - xmax=pmax, - maglim=maglim, - mag=mag, - rw=rw, - l_width=l_width, - ) - - # Return different things depending on whether it is python interfaced - if python_wrap: - morph_info = morph_results - morph_table = numpy.array(xy_save).T - return morph_info, morph_table - else: - return morph_results - - -def multiple_targets(parser, opts, pargs, stdout_flag=True, python_wrap=False): - # Custom error messages since usage is distinct when --multiple tag is - # applied - if len(pargs) < 2: - parser.morph_error( - "You must supply a FILE and DIRECTORY. " - "See --multiple-targets under --help for usage.", - TypeError, - ) - elif len(pargs) > 2: - parser.morph_error( - "Too many arguments. You must only supply a FILE and a DIRECTORY.", - TypeError, - ) - - # Parse paths - morph_file = Path(pargs[0]) - if not morph_file.is_file(): - parser.morph_error( - f"{morph_file} is not a file. Go to --help for usage.", - FileNotFoundError, - ) - target_directory = Path(pargs[1]) - if not target_directory.is_dir(): - parser.morph_error( - f"{target_directory} is not a directory. Go to --help for usage.", - NotADirectoryError, - ) - - # Get list of files from target directory - target_list = list(target_directory.iterdir()) - to_remove = [] - for target in target_list: - if target.is_dir(): - to_remove.append(target) - for target in to_remove: - target_list.remove(target) - - # Do not morph morph_file against itself if it is in the same directory - if morph_file in target_list: - target_list.remove(morph_file) - - # Format field name for printing and plotting - field = None - if opts.field is not None: - field_words = opts.field.split() - field = "" - for word in field_words: - field += f"{word[0].upper()}{word[1:].lower()}" - field_list = None - - # Sort files in directory by some field - if field is not None: - try: - target_list, field_list = tools.field_sort( - target_list, - field, - opts.reverse, - opts.serfile, - get_field_values=True, - ) - except KeyError: - if opts.serfile is not None: - parser.morph_error( - "The requested field was not found in the metadata file.", - KeyError, - ) - else: - parser.morph_error( - "The requested field is missing from a file header.", - KeyError, - ) - else: - # Default is alphabetical sort - target_list.sort(reverse=opts.reverse) - - # Disable single morph plotting - plot_opt = opts.plot - opts.plot = False - - # Set up saving - save_directory = opts.slocation # User-given directory for saves - save_names_file = ( - opts.snamesfile - ) # User-given serialfile with names for each morph - save_morphs_here = None # Subdirectory for saving morphed functions - save_names = {} # Dictionary of names to save each morph as - if save_directory is not None: - try: - save_morphs_here = io.create_morphs_directory(save_directory) - - # Could not create directory or find names to save morphs as - except (FileNotFoundError, RuntimeError) as e: - save_fail_message = "\nUnable to create directory" - parser.morph_error(save_fail_message, type(e)) - - try: - save_names = io.get_multisave_names( - target_list, save_names_file=save_names_file - ) - # Could not create directory or find names to save morphs as - except FileNotFoundError: - save_fail_message = "\nUnable to read from save names file" - parser.morph_error(save_fail_message, FileNotFoundError) - - # Morph morph_file against all other files in target_directory - morph_results = {} - for target_file in target_list: - if target_file.is_file: - # Set the save file destination to be a file within the SLOC - # directory - if save_directory is not None: - save_as = save_names[target_file.name][__save_morph_as__] - opts.slocation = Path(save_morphs_here).joinpath(save_as) - # Perform a morph of morph_file against target_file - pargs = [morph_file, target_file] - morph_results.update( - { - target_file.name: single_morph( - parser, opts, pargs, stdout_flag=False - ), - } - ) - - target_file_names = [] - for key in morph_results.keys(): - target_file_names.append(key) - - morph_inputs = io.build_morph_inputs_container( - opts.scale, - opts.stretch, - opts.smear_pdf, - opts.smear, - opts.hshift, - opts.vshift, - opts.squeeze, - ) - - try: - # Print summary of morphs to terminal and to file (if requested) - io.multiple_morph_output( - morph_inputs, - morph_results, - target_file_names, - save_directory=save_directory, - morph_file=morph_file, - target_directory=target_directory, - field=field, - field_list=field_list, - verbose=opts.verbose, - stdout_flag=stdout_flag, - ) - except (FileNotFoundError, RuntimeError) as e: - save_fail_message = "Unable to save summary to directory." - parser.morph_error(save_fail_message, type(e)) - - # Plot the values of some parameter for each target if requested - if plot_opt: - plot_results = io.tabulate_results(morph_results) - # Default parameter is Rw - param_name = r"$R_w$" - param_list = plot_results["Rw"] - # Find parameter if specified - if opts.plotparam is not None: - param_name = opts.plotparam - param_list = tools.case_insensitive_dictionary_search( - opts.plotparam, plot_results - ) - # Not an available parameter to plot or no values found for the - # parameter - if param_list is None: - parser.morph_error( - "Cannot find specified plot parameter. No plot shown.", - KeyError, - ) - else: - try: - if field_list is not None: - plot.plot_param(field_list, param_list, param_name, field) - else: - plot.plot_param(target_file_names, param_list, param_name) - # Can occur for non-refined plotting parameters - # i.e. --smear is not selected as an option, but smear is the - # plotting parameter - except ValueError: - parser.morph_error( - "The plot parameter is missing values for at least one " - "morph and target pair. No plot shown.", - ValueError, - ) - - return morph_results - - -def multiple_morphs(parser, opts, pargs, stdout_flag=True, python_wrap=False): - # Custom error messages since usage is distinct when --multiple tag is - # applied - if len(pargs) < 2: - parser.morph_error( - "You must supply a DIRECTORY and FILE. " - "See --multiple-morphs under --help for usage.", - TypeError, - ) - elif len(pargs) > 2: - parser.morph_error( - "Too many arguments. You must only supply a DIRECTORY and FILE.", - TypeError, - ) - - # Parse paths - target_file = Path(pargs[1]) - if not target_file.is_file(): - parser.morph_error( - f"{target_file} is not a file. Go to --help for usage.", - FileNotFoundError, - ) - morph_directory = Path(pargs[0]) - if not morph_directory.is_dir(): - parser.morph_error( - f"{morph_directory} is not a directory. Go to --help for usage.", - NotADirectoryError, - ) - - # Get list of files from morph directory - morph_list = list(morph_directory.iterdir()) - to_remove = [] - for morph in morph_list: - if morph.is_dir(): - to_remove.append(morph) - for morph in to_remove: - morph_list.remove(morph) - - # Do not morph target_file against itself if it is in the same directory - if target_file in morph_list: - morph_list.remove(target_file) - - # Format field name for printing and plotting - field = None - if opts.field is not None: - field_words = opts.field.split() - field = "" - for word in field_words: - field += f"{word[0].upper()}{word[1:].lower()}" - field_list = None - - # Sort files in directory by some field - if field is not None: - try: - morph_list, field_list = tools.field_sort( - morph_list, - field, - opts.reverse, - opts.serfile, - get_field_values=True, - ) - except KeyError: - if opts.serfile is not None: - parser.morph_error( - "The requested field was not found in the metadata file.", - KeyError, - ) - else: - parser.morph_error( - "The requested field is missing from a PDF file header.", - KeyError, - ) - else: - # Default is alphabetical sort - morph_list.sort(reverse=opts.reverse) - - # Disable single morph plotting - plot_opt = opts.plot - opts.plot = False - - # Set up saving - save_directory = opts.slocation # User-given directory for saves - save_names_file = ( - opts.snamesfile - ) # User-given serialfile with names for each morph - save_morphs_here = None # Subdirectory for saving morphed PDFs - save_names = {} # Dictionary of names to save each morph as - if save_directory is not None: - try: - save_morphs_here = io.create_morphs_directory(save_directory) - - # Could not create directory or find names to save morphs as - except (FileNotFoundError, RuntimeError) as e: - save_fail_message = "\nUnable to create directory" - parser.morph_error(save_fail_message, type(e)) - - try: - save_names = io.get_multisave_names( - morph_list, save_names_file=save_names_file - ) - # Could not create directory or find names to save morphs as - except FileNotFoundError: - save_fail_message = "\nUnable to read from save names file" - parser.morph_error(save_fail_message, FileNotFoundError) - - # Morph morph_file against all other files in target_directory - morph_results = {} - for morph_file in morph_list: - if morph_file.is_file: - # Set the save file destination to be a file within the SLOC - # directory - if save_directory is not None: - save_as = save_names[morph_file.name][__save_morph_as__] - opts.slocation = Path(save_morphs_here).joinpath(save_as) - # Perform a morph of morph_file against target_file - pargs = [morph_file, target_file] - morph_results.update( - { - morph_file.name: single_morph( - parser, opts, pargs, stdout_flag=False - ), - } - ) - - morph_file_names = [] - for key in morph_results.keys(): - morph_file_names.append(key) - - morph_inputs = io.build_morph_inputs_container( - opts.scale, - opts.stretch, - opts.smear_pdf, - opts.smear, - opts.hshift, - opts.vshift, - opts.squeeze, - ) - - try: - # Print summary of morphs to terminal and to file (if requested) - io.multiple_morph_output( - morph_inputs, - morph_results, - morph_file_names, - save_directory=save_directory, - morph_file=target_file, - target_directory=morph_directory, - field=field, - field_list=field_list, - verbose=opts.verbose, - stdout_flag=stdout_flag, - mm=True, - ) - except (FileNotFoundError, RuntimeError) as e: - save_fail_message = "Unable to save summary to directory." - parser.morph_error(save_fail_message, type(e)) - - # Plot the values of some parameter for each target if requested - if plot_opt: - plot_results = io.tabulate_results(morph_results) - # Default parameter is Rw - param_name = r"$R_w$" - param_list = plot_results["Rw"] - # Find parameter if specified - if opts.plotparam is not None: - param_name = opts.plotparam - param_list = tools.case_insensitive_dictionary_search( - opts.plotparam, plot_results - ) - # Not an available parameter to plot or no values found for the - # parameter - if param_list is None: - parser.morph_error( - "Cannot find specified plot parameter. No plot shown.", - KeyError, - ) - else: - try: - if field_list is not None: - plot.plot_param(field_list, param_list, param_name, field) - else: - plot.plot_param(morph_file_names, param_list, param_name) - # Can occur for non-refined plotting parameters - # i.e. --smear is not selected as an option, but smear is the - # plotting parameter - except ValueError: - parser.morph_error( - "The plot parameter is missing values for at least one " - "morph and target pair. No plot shown.", - ValueError, - ) - - return morph_results - - -def getPDFFromFile(fn): - from diffpy.morph.tools import readPDF - - try: - r, gr = readPDF(fn) - except IOError as errmsg: - print("%s: %s" % (fn, errmsg), file=sys.stderr) - sys.exit(1) - except ValueError: - print("Cannot read %s" % fn, file=sys.stderr) - sys.exit(1) - - return r, gr - - -def main(): - parser = create_option_parser() - (opts, pargs) = parser.parse_args() - if opts.multiple_targets: - multiple_targets(parser, opts, pargs, stdout_flag=True) - elif opts.multiple_morphs: - multiple_morphs(parser, opts, pargs, stdout_flag=True) - else: - single_morph(parser, opts, pargs, stdout_flag=True) - - -if __name__ == "__main__": - main() diff --git a/src/diffpy/morph/morphpy.py b/src/diffpy/morph/morphpy.py deleted file mode 100644 index 862d388d..00000000 --- a/src/diffpy/morph/morphpy.py +++ /dev/null @@ -1,196 +0,0 @@ -#!/usr/bin/env python - -import numpy as np - -from diffpy.morph.morphapp import create_option_parser, single_morph - - -def get_args(parser, params, kwargs): - inputs = [] - for key, value in params.items(): - if value is not None: - inputs.append(f"--{key}") - inputs.append(f"{value}") - for key, value in kwargs.items(): - if value is not None: - key = key.replace("_", "-") - if key == "exclude": - for param in value: - if param: - inputs.append(f"--{key}") - inputs.append(f"{param}") - else: - inputs.append(f"--{key}") - inputs.append(f"{value}") - (opts, pargs) = parser.parse_args(inputs) - return opts, pargs - - -def __get_morph_opts__(parser, scale, stretch, smear, plot, **kwargs): - # Special handling of parameters with dashes - kwargs_copy = kwargs.copy() - kwargs = {} - for key in kwargs_copy.keys(): - new_key = key - if "_" in key: - new_key = key.replace("_", "-") - kwargs.update({new_key: kwargs_copy[key]}) - - # Check for Python-specific options - python_morphs = ["funcy", "funcx", "funcxy"] - pymorphs = {} - for pmorph in python_morphs: - if pmorph in kwargs: - pmorph_value = kwargs.pop(pmorph) - if pmorph_value is not None: - pymorphs.update({pmorph: pmorph_value}) - - # Special handling of store_true and store_false parameters - opts_storing_values = [ - "verbose", - "pearson", - "addpearson", - "apply", - "reverse", - "diff", - "get-diff", - ] - opts_to_ignore = ["multiple-morphs", "multiple-targets"] - for opt in opts_storing_values: - if opt in kwargs: - # Remove if user sets false in params - if not kwargs[opt]: - kwargs.pop(opt) - for opt in opts_to_ignore: - if opt in kwargs: - kwargs.pop(opt) - - # Wrap the CLI - params = { - "scale": scale, - "stretch": stretch, - "smear": smear, - "noplot": True if not plot else None, - } - opts, _ = get_args(parser, params, kwargs) - - if not len(pymorphs) > 0: - pymorphs = None - - return opts, pymorphs - - -# Take in file names as input. -def morph( - morph_file, - target_file, - scale=None, - stretch=None, - smear=None, - plot=False, - **kwargs, -): - """Run diffpy.morph at Python level. - - Parameters - ---------- - morph_file: str or numpy.array - Path-like object to the file to be morphed. - target_file: str or numpy.array - Path-like object to the target file. - scale: float, optional - Initial guess for the scaling parameter. - Refinement is done only for parameter that are not None. - stretch: float, optional - Initial guess for the stretching parameter. - smear: float, optional - Initial guess for the smearing parameter. - plot: bool - Show a plot of the morphed and target functions as well as the - difference curve (default: False). - kwargs: str, float, list, tuple, bool - See the diffpy.morph website for full list of options. - Returns - ------- - morph_info: dict - Summary of morph parameters (e.g. scale, stretch, smear, rmin, rmax) - and results (e.g. Pearson, Rw). - morph_table: list - Function after morph where morph_table[:,0] is the abscissa and - morph_table[:,1] is the ordinate. - """ - pargs = [morph_file, target_file] - parser = create_option_parser() - opts, pymorphs = __get_morph_opts__( - parser, scale, stretch, smear, plot, **kwargs - ) - - return single_morph( - parser, - opts, - pargs, - stdout_flag=False, - python_wrap=True, - pymorphs=pymorphs, - ) - - -# Take in array-like objects as input. -def morph_arrays( - morph_table, - target_table, - scale=None, - stretch=None, - smear=None, - plot=False, - **kwargs, -): - """Run diffpy.morph at Python level. - - Parameters - ---------- - morph_table: numpy.array - Two-column array of (r, gr) for morphed function. - target_table: numpy.array - Two-column array of (r, gr) for target function. - scale: float, optional - Initial guess for the scaling parameter. - Refinement is done only for parameter that are not None. - stretch: float, optional - Initial guess for the stretching parameter. - smear: float, optional - Initial guess for the smearing parameter. - plot: bool - Show a plot of the morphed and target functions as well as the - difference curve (default: False). - kwargs: str, float, list, tuple, bool - See the diffpy.morph website for full list of options. - Returns - ------- - morph_info: dict - Summary of morph parameters (e.g. scale, stretch, smear, rmin, rmax) - and results (e.g. Pearson, Rw). - morph_table: list - Function after morph where morph_table[:,0] is the abscissa and - morph_table[:,1] is the ordinate. - """ - morph_table = np.array(morph_table) - target_table = np.array(target_table) - x_morph = morph_table[:, 0] - y_morph = morph_table[:, 1] - x_target = target_table[:, 0] - y_target = target_table[:, 1] - pargs = ["Morph", "Target", x_morph, y_morph, x_target, y_target] - parser = create_option_parser() - opts, pymorphs = __get_morph_opts__( - parser, scale, stretch, smear, plot, **kwargs - ) - - return single_morph( - parser, - opts, - pargs, - stdout_flag=False, - python_wrap=True, - pymorphs=pymorphs, - ) diff --git a/src/diffpy/morph/morphs/__init__.py b/src/diffpy/morph/morphs/__init__.py deleted file mode 100644 index e66f8e3d..00000000 --- a/src/diffpy/morph/morphs/__init__.py +++ /dev/null @@ -1,51 +0,0 @@ -#!/usr/bin/env python -############################################################################## -# -# diffpy.morph by DANSE Diffraction group -# Simon J. L. Billinge -# (c) 2010 Trustees of the Columbia University -# in the City of New York. All rights reserved. -# -# File coded by: Chris Farrow -# -# See AUTHORS.txt for a list of people who contributed. -# See LICENSE.txt for license information. -# -############################################################################## -"""Definition of morphs.""" - - -from diffpy.morph.morphs.morph import Morph # noqa: F401 -from diffpy.morph.morphs.morphchain import MorphChain # noqa: F401 -from diffpy.morph.morphs.morphfuncx import MorphFuncx -from diffpy.morph.morphs.morphfuncxy import MorphFuncxy -from diffpy.morph.morphs.morphfuncy import MorphFuncy -from diffpy.morph.morphs.morphishape import MorphISphere, MorphISpheroid -from diffpy.morph.morphs.morphresolution import MorphResolutionDamping -from diffpy.morph.morphs.morphrgrid import MorphRGrid -from diffpy.morph.morphs.morphscale import MorphScale -from diffpy.morph.morphs.morphshape import MorphSphere, MorphSpheroid -from diffpy.morph.morphs.morphshift import MorphShift -from diffpy.morph.morphs.morphsmear import MorphSmear -from diffpy.morph.morphs.morphsqueeze import MorphSqueeze -from diffpy.morph.morphs.morphstretch import MorphStretch - -# List of morphs -morphs = [ - MorphRGrid, - MorphScale, - MorphStretch, - MorphSmear, - MorphSphere, - MorphSpheroid, - MorphISphere, - MorphISpheroid, - MorphResolutionDamping, - MorphShift, - MorphSqueeze, - MorphFuncy, - MorphFuncx, - MorphFuncxy, -] - -# End of file diff --git a/src/diffpy/morph/morphs/morph.py b/src/diffpy/morph/morphs/morph.py deleted file mode 100644 index 8552d5d7..00000000 --- a/src/diffpy/morph/morphs/morph.py +++ /dev/null @@ -1,319 +0,0 @@ -#!/usr/bin/env python -############################################################################## -# -# diffpy.morph by DANSE Diffraction group -# Simon J. L. Billinge -# (c) 2010 Trustees of the Columbia University -# in the City of New York. All rights reserved. -# -# File coded by: Pavol Juhas, Chris Farrow -# -# See AUTHORS.txt for a list of people who contributed. -# See LICENSE.txt for license information. -# -############################################################################## -"""Morph -- base class for defining a morph.""" -import numpy - -LABEL_RA = "r (A)" # r-grid -LABEL_GR = "G (1/A^2)" # PDF G(r) -LABEL_RR = "R (1/A)" # RDF R(r) - - -class Morph(object): - """Base class for implementing a morph given a target. - - Adapted from diffpy.pdfgetx to include two sets of arrays that get passed - through. - - Attributes are taken from config when not found locally. The morph may - modify the config dictionary. This is the means by which to communicate - automatically modified attributes. - - Class Attributes - ---------------- - summary - Short description of a morph. - xinlabel - Descriptive label for the x input array. - yinlabel - Descriptive label for the y input array. - xoutlabel - Descriptive label for the x output array. - youtlabel - Descriptive label for the y output array. - parnames: list - Names of configuration variables. - - Instance Attributes - ------------------- - config: dict - All configuration variables. - x_morph_in - Last morph input x data. - y_morph_in - Last morph input y data. - x_morph_out - Last morph result x data. - y_morph_out - Last morph result y data. - x_target_in - Last target input x data. - y_target_in - Last target input y data. - x_target_out - Last target result x data. - y_target_out - Last target result y data. - - Properties - ---------- - xy_morph_in - Tuple of (x_morph_in, y_morph_in). - xy_morph_out - Tuple of (x_morph_out, y_morph_out). - xy_target_in - Tuple of (x_target_in, y_target_in). - xy_target_out - Tuple of (x_target_out, y_target_out). - xyallout - Tuple of (x_morph_out, y_morph_out, x_target_out, y_target_out). - """ - - # Class variables - # default array types are empty - summary = "identity transformation" - xinlabel = "x" - yinlabel = "y" - xoutlabel = "x" - youtlabel = "y" - parnames = [] - - # Properties - - xy_morph_in = property( - lambda self: (self.x_morph_in, self.y_morph_in), - doc="Return a tuple of morph input arrays", - ) - xy_morph_out = property( - lambda self: (self.x_morph_out, self.y_morph_out), - doc="Return a tuple of morph output arrays", - ) - xy_target_in = property( - lambda self: (self.x_target_in, self.y_target_in), - doc="Return a tuple of target input arrays", - ) - xy_target_out = property( - lambda self: (self.x_target_out, self.y_target_out), - doc="Return a tuple of target output arrays", - ) - xyallout = property( - lambda self: ( - self.x_morph_out, - self.y_morph_out, - self.x_target_out, - self.y_target_out, - ), - doc="Return a tuple of all output arrays", - ) - - def __init__(self, config=None): - """Create a default Morph instance. - - config: dict - All configuration variables. - """ - # declare empty attributes - self.extrapolation_info = None - if config is None: - config = {} - self.x_morph_in = None - self.y_morph_in = None - self.x_morph_out = None - self.y_morph_out = None - self.x_target_in = None - self.y_target_in = None - self.x_target_out = None - self.y_target_out = None - # process arguments - self.applyConfig(config) - return - - def morph(self, x_morph, y_morph, x_target, y_target): - """Morph arrays morphed or target. - - Identity operation. - This method should be overloaded in a derived class. - - Parameters - ---------- - x_morph, y_morph - Morphed arrays. - x_target, y_target - Target arrays. - - Returns - ------- - tuple - A tuple of numpy arrays - (x_morph_out, y_morph_out, x_target_out, y_target_out) - """ - self.x_morph_in = x_morph - self.y_morph_in = y_morph - self.x_target_in = x_target - self.y_target_in = y_target - self.x_morph_out = x_morph.copy() - self.y_morph_out = y_morph.copy() - self.x_target_out = x_target.copy() - self.y_target_out = y_target.copy() - self.checkConfig() - return self.xyallout - - def __call__(self, x_morph, y_morph, x_target, y_target): - """Alias for morph.""" - return self.morph(x_morph, y_morph, x_target, y_target) - - def applyConfig(self, config): - """Process any configuration data from a dictionary. - - Parameters - ---------- - config: dict - Configuration dictionary. - - Returns - ------- - No return value. - """ - self.config = config - return - - def checkConfig(self): - """Verify data in self.config. No action by default. - - To be overridden in a derived class. - """ - return - - def plotInputs(self, xylabels=True): - """Plot input arrays using matplotlib.pyplot. - - Parameters - ---------- - xylabels - Flag for updating x and y axes labels. - - Returns - ------- - list: - A list of matplotlib line objects. - """ - from matplotlib.pyplot import plot, xlabel, ylabel - - rv = plot(self.x_target_in, self.y_target_in, label="target") - rv = plot(self.x_morph_in, self.y_morph_in, label="morph") - if xylabels: - xlabel(self.xinlabel) - ylabel(self.yinlabel) - return rv - - def plotOutputs(self, xylabels=True, **plotargs): - """Plot output arrays using matplotlib.pyplot. - - Parameters - ---------- - xylabels: bool - Flag for updating x and y axes labels. - plotargs - Arguments passed to the pylab plot function. - Note that "label" will be ignored. - - Returns - ------- - list - A list of matplotlib line objects. - """ - from matplotlib.pyplot import plot, xlabel, ylabel - - pargs = dict(plotargs) - pargs.pop("label", None) - rv = plot( - self.x_target_out, self.y_target_out, label="target", **pargs - ) - rv = plot(self.x_morph_out, self.y_morph_out, label="morph", **pargs) - if xylabels: - xlabel(self.xoutlabel) - ylabel(self.youtlabel) - return rv - - def set_extrapolation_info(self, x_true, x_extrapolate): - """Set extrapolation information of the concerned morphing - process. - - Parameters - ---------- - x_true : array - original x values - x_extrapolate : array - x values after a morphing process - """ - - cutoff_low = min(x_true) - extrap_low_x = numpy.where(x_extrapolate < cutoff_low)[0] - is_extrap_low = False if len(extrap_low_x) == 0 else True - cutoff_high = max(x_true) - extrap_high_x = numpy.where(x_extrapolate > cutoff_high)[0] - is_extrap_high = False if len(extrap_high_x) == 0 else True - extrap_index_low = extrap_low_x[-1] if is_extrap_low else 0 - extrap_index_high = extrap_high_x[0] if is_extrap_high else -1 - extrapolation_info = { - "is_extrap_low": is_extrap_low, - "cutoff_low": cutoff_low, - "extrap_index_low": extrap_index_low, - "is_extrap_high": is_extrap_high, - "cutoff_high": cutoff_high, - "extrap_index_high": extrap_index_high, - } - self.extrapolation_info = extrapolation_info - - def __getattr__(self, name): - """Obtain the value from self.config, when normal lookup fails. - - Parameters - ---------- - name - Name of the attribute to be recovered. - - Returns - ------- - self.config.get(name) - - Raises - ------ - AttributeError - Name is not available from self.config. - """ - if name in self.config: - return self.config[name] - else: - emsg = "Object has no attribute %r" % name - raise AttributeError(emsg) - - def __setattr__(self, name, val): - """Set configuration variables to config. - - Parameters - ---------- - name - Name of the attribute. - val - Value of the attribute. - """ - if name in self.parnames: - self.config[name] = val - else: - object.__setattr__(self, name, val) - return - - -# End class Morph diff --git a/src/diffpy/morph/morphs/morphchain.py b/src/diffpy/morph/morphs/morphchain.py deleted file mode 100644 index e7a8f824..00000000 --- a/src/diffpy/morph/morphs/morphchain.py +++ /dev/null @@ -1,198 +0,0 @@ -#!/usr/bin/env python -############################################################################## -# -# diffpy.morph by DANSE Diffraction group -# Simon J. L. Billinge -# (c) 2010 Trustees of the Columbia University -# in the City of New York. All rights reserved. -# -# File coded by: Chris Farrow -# -# See AUTHORS.txt for a list of people who contributed. -# See LICENSE.txt for license information. -# -############################################################################## -"""MorphChain -- Chain of morphs executed in order. -""" - - -class MorphChain(list): - """Class for chaining morphs together. - - This class is a queue of morphs that get executed in order via the 'morph' - method. This class derives from the built-in list, and list methods are - used to modify the queue. - - This derives from list and relies on its methods where possible. - - Instance Attributes - ------------------- - config: dict - All configuration variables. - - Properties - ---------- - x_morph_in - Last morph input x data. - y_morph_in - Last morph input y data. - x_morph_out - Last morph result x data. - y_morph_out - Last morph result y data. - x_target_in - Last target input x data. - y_target_in - Last target input y data. - x_target_out - Last target result x data. - y_target_out - Last target result y data. - xy_morph_in - Tuple of (x_morph_in, y_morph_in) from first morph. - xy_morph_out - Tuple of (x_morph_out, y_morph_out) from last morph. - xy_target_in - Tuple of (x_target_in, y_target_in) from first morph. - xy_target_out - Tuple of (x_target_out, y_target_out) from last morph. - xyallout - Tuple of (x_morph_out, y_morph_out, x_target_out, y_target_out) - from last morph. - parnames - Names of parameters collected from morphs (Read only). - - Notes - ----- - The properties return tuples of None if there are no morphs. - """ - - x_morph_in = property( - lambda self: None if len(self) == 0 else self[0].x_morph_in - ) - y_morph_in = property( - lambda self: None if len(self) == 0 else self[0].y_morph_in - ) - x_target_in = property( - lambda self: None if len(self) == 0 else self[0].x_target_in - ) - y_target_in = property( - lambda self: None if len(self) == 0 else self[0].y_target_in - ) - x_morph_out = property( - lambda self: None if len(self) == 0 else self[-1].x_morph_out - ) - y_morph_out = property( - lambda self: None if len(self) == 0 else self[-1].y_morph_out - ) - x_target_out = property( - lambda self: None if len(self) == 0 else self[-1].x_target_out - ) - y_target_out = property( - lambda self: None if len(self) == 0 else self[-1].y_target_out - ) - xy_morph_in = property( - lambda self: (None, None) if len(self) == 0 else self[0].xy_morph_in - ) - xy_morph_out = property( - lambda self: (None, None) if len(self) == 0 else self[-1].xy_morph_out - ) - xy_target_in = property( - lambda self: (None, None) if len(self) == 0 else self[0].xy_target_in - ) - xy_target_out = property( - lambda self: (None, None) if len(self) == 0 else self[-1].xy_target_out - ) - xyallout = property( - lambda self: ( - (None, None, None, None) if len(self) == 0 else self[-1].xyallout - ) - ) - parnames = property(lambda self: set(p for m in self for p in m.parnames)) - - def __init__(self, config, *args): - """Initialize the configuration. - - config: dict - Configuration dictionary. - - Notes - ----- - Additional arguments are morphs that will extend the queue of - morphs. - """ - self.config = config - self.extend(args) - return - - def morph(self, x_morph, y_morph, x_target, y_target): - """Apply the chain of morphs to the input data. - - Parameters - ---------- - x_morph, y_morph - Morphed arrays. - x_target, y_target - Target arrays. - - Returns - ------- - tuple - A tuple of numpy arrays - (x_morph_out, y_morph_out, x_target_out, y_target_out). - - Notes - ----- - Config may be altered by the morphs. - """ - xyall = (x_morph, y_morph, x_target, y_target) - for morph in self: - morph.applyConfig(self.config) - xyall = morph(*xyall) - return xyall - - def __call__(self, x_morph, y_morph, x_target, y_target): - """Alias for morph.""" - return self.morph(x_morph, y_morph, x_target, y_target) - - def __getattr__(self, name): - """Obtain the value from self.config, when normal lookup fails. - - Parameters - ---------- - name - Name of the attribute to be recovered. - - Returns - ------- - self.config.get(name). - - Raises - ------ - AttributeError - Name is not available from self.config. - """ - if name in self.config: - return self.config[name] - else: - emsg = "Object has no attribute %r" % name - raise AttributeError(emsg) - - def __setattr__(self, name, val): - """Set configuration variables to config. - - Parameters - ---------- - name - Name of the attribute. - val - Value of the attribute. - """ - if name in self.parnames: - self.config[name] = val - else: - object.__setattr__(self, name, val) - return - - -# End class MorphChain diff --git a/src/diffpy/morph/morphs/morphfuncx.py b/src/diffpy/morph/morphs/morphfuncx.py deleted file mode 100644 index d2c6edc1..00000000 --- a/src/diffpy/morph/morphs/morphfuncx.py +++ /dev/null @@ -1,87 +0,0 @@ -"""Class MorphFuncx -- apply a user-supplied python function to the -x-axis.""" - -from diffpy.morph.morphs.morph import LABEL_GR, LABEL_RA, Morph - - -class MorphFuncx(Morph): - """Apply a custom function to the x-axis (grid) of the morph - function. - - General morph function that applies a user-supplied function to the - x-coordinates of morph data to make it align with a target. - - Notice: the function provided must preserve the monotonic - increase of the grid. - I.e. the function f applied on the grid x must ensure for all - indices i>> from diffpy.morph.morphs.morphfuncx import MorphFuncx - - Define or import the user-supplied transformation function: - - >>> import numpy as np - >>> def exp_function(x, y, scale, rate): - >>> return abs(scale) * np.exp(rate * x) - - Note that this transformation is monotonic increasing, so will preserve - the monotonic increasing nature of the provided grid. - - Provide initial guess for parameters: - - >>> parameters = {'scale': 1, 'rate': 1} - - Run the funcy morph given input morph array (x_morph, y_morph)and target - array (x_target, y_target): - - >>> morph = MorphFuncx() - >>> morph.funcx_function = exp_function - >>> morph.funcx = parameters - >>> x_morph_out, y_morph_out, x_target_out, y_target_out = - ... morph.morph(x_morph, y_morph, x_target, y_target) - - To access parameters from the morph instance: - - >>> x_morph_in = morph.x_morph_in - >>> y_morph_in = morph.y_morph_in - >>> x_target_in = morph.x_target_in - >>> y_target_in = morph.y_target_in - >>> parameters_out = morph.funcx - """ - - # Define input output types - summary = "Apply a Python function to the x-axis data" - xinlabel = LABEL_RA - yinlabel = LABEL_GR - xoutlabel = LABEL_RA - youtlabel = LABEL_GR - parnames = ["funcx_function", "funcx"] - - def morph(self, x_morph, y_morph, x_target, y_target): - """Apply the user-supplied Python function to the x-coordinates - of the morph data.""" - Morph.morph(self, x_morph, y_morph, x_target, y_target) - self.x_morph_out = self.funcx_function( - self.x_morph_in, self.y_morph_in, **self.funcx - ) - return self.xyallout diff --git a/src/diffpy/morph/morphs/morphfuncxy.py b/src/diffpy/morph/morphs/morphfuncxy.py deleted file mode 100644 index 1a802bc7..00000000 --- a/src/diffpy/morph/morphs/morphfuncxy.py +++ /dev/null @@ -1,85 +0,0 @@ -"""Class MorphFuncxy -- apply a user-supplied python function to both -the x and y axes.""" - -from diffpy.morph.morphs.morph import LABEL_GR, LABEL_RA, Morph - - -class MorphFuncxy(Morph): - """Apply a custom function to the morph function. - - General morph function that applies a user-supplied function to the - morph data to make it align with a target. - - This function may modify both the grid (x-axis) and function (y-axis) - of the morph data. - - The user-provided function must return a two-column 1D function. - - Configuration Variables - ----------------------- - function: callable - The user-supplied function that applies a transformation to the - grid (x-axis) and morph function (y-axis). - - parameters: dict - A dictionary of parameters to pass to the function. - - Returns - ------- - A tuple (x_morph_out, y_morph_out, x_target_out, y_target_out) - where the target values remain the same and the morph data is - transformed according to the user-specified function and parameters - The morphed data is returned on the same grid as the unmorphed data - - Example (EDIT) - ------- - Import the funcxy morph function: - - >>> from diffpy.morph.morphs.morphfuncxy import MorphFuncxy - - Define or import the user-supplied transformation function: - - >>> import numpy as np - >>> def shift_function(x, y, hshift, vshift): - >>> return x + hshift, y + vshift - - Provide initial guess for parameters: - - >>> parameters = {'hshift': 1, 'vshift': 1} - - Run the funcy morph given input morph array (x_morph, y_morph)and target - array (x_target, y_target): - - >>> morph = MorphFuncxy() - >>> morph.function = shift_function - >>> morph.funcy = parameters - >>> x_morph_out, y_morph_out, x_target_out, y_target_out = - ... morph.morph(x_morph, y_morph, x_target, y_target) - - To access parameters from the morph instance: - - >>> x_morph_in = morph.x_morph_in - >>> y_morph_in = morph.y_morph_in - >>> x_target_in = morph.x_target_in - >>> y_target_in = morph.y_target_in - >>> parameters_out = morph.funcxy - """ - - # Define input output types - summary = ( - "Apply a Python function to the data (y-axis) and data grid (x-axis)" - ) - xinlabel = LABEL_RA - yinlabel = LABEL_GR - xoutlabel = LABEL_RA - youtlabel = LABEL_GR - parnames = ["funcxy_function", "funcxy"] - - def morph(self, x_morph, y_morph, x_target, y_target): - """Apply the user-supplied Python function to the y-coordinates - of the morph data.""" - Morph.morph(self, x_morph, y_morph, x_target, y_target) - self.x_morph_out, self.y_morph_out = self.funcxy_function( - self.x_morph_in, self.y_morph_in, **self.funcxy - ) - return self.xyallout diff --git a/src/diffpy/morph/morphs/morphfuncy.py b/src/diffpy/morph/morphs/morphfuncy.py deleted file mode 100644 index 176a0241..00000000 --- a/src/diffpy/morph/morphs/morphfuncy.py +++ /dev/null @@ -1,78 +0,0 @@ -"""Class MorphFuncy -- apply a user-supplied python function to the -y-axis.""" - -from diffpy.morph.morphs.morph import LABEL_GR, LABEL_RA, Morph - - -class MorphFuncy(Morph): - """Apply a custom function to the y-axis of the morph function. - - General morph function that applies a user-supplied function to the - y-coordinates of morph data to make it align with a target. - - Configuration Variables - ----------------------- - function: callable - The user-supplied function that applies a transformation to the - y-coordinates of the data. - - parameters: dict - A dictionary of parameters to pass to the function. - - Returns - ------- - A tuple (x_morph_out, y_morph_out, x_target_out, y_target_out) - where the target values remain the same and the morph data is - transformed according to the user-specified function and parameters - The morphed data is returned on the same grid as the unmorphed data - - Example - ------- - Import the funcy morph function: - - >>> from diffpy.morph.morphs.morphfuncy import MorphFuncy - - Define or import the user-supplied transformation function: - - >>> import numpy as np - >>> def sine_function(x, y, amplitude, frequency): - >>> return amplitude * np.sin(frequency * x) * y - - Provide initial guess for parameters: - - >>> parameters = {'amplitude': 2, 'frequency': 2} - - Run the funcy morph given input morph array (x_morph, y_morph)and target - array (x_target, y_target): - - >>> morph = MorphFuncy() - >>> morph.funcy_function = sine_function - >>> morph.funcy = parameters - >>> x_morph_out, y_morph_out, x_target_out, y_target_out = - ... morph.morph(x_morph, y_morph, x_target, y_target) - - To access parameters from the morph instance: - - >>> x_morph_in = morph.x_morph_in - >>> y_morph_in = morph.y_morph_in - >>> x_target_in = morph.x_target_in - >>> y_target_in = morph.y_target_in - >>> parameters_out = morph.funcy - """ - - # Define input output types - summary = "Apply a Python function to the y-axis data" - xinlabel = LABEL_RA - yinlabel = LABEL_GR - xoutlabel = LABEL_RA - youtlabel = LABEL_GR - parnames = ["funcy_function", "funcy"] - - def morph(self, x_morph, y_morph, x_target, y_target): - """Apply the user-supplied Python function to the y-coordinates - of the morph data.""" - Morph.morph(self, x_morph, y_morph, x_target, y_target) - self.y_morph_out = self.funcy_function( - self.x_morph_in, self.y_morph_in, **self.funcy - ) - return self.xyallout diff --git a/src/diffpy/morph/morphs/morphishape.py b/src/diffpy/morph/morphs/morphishape.py deleted file mode 100644 index 6492b9d2..00000000 --- a/src/diffpy/morph/morphs/morphishape.py +++ /dev/null @@ -1,84 +0,0 @@ -#!/usr/bin/env python -############################################################################## -# -# diffpy.morph by DANSE Diffraction group -# Simon J. L. Billinge -# (c) 2010 Trustees of the Columbia University -# in the City of New York. All rights reserved. -# -# File coded by: Chris Farrow -# -# See AUTHORS.txt for a list of people who contributed. -# See LICENSE.txt for license information. -# -############################################################################## -"""Class MorphISphere -- apply inverse spherical shape function class -MorphISpheroid -- apply inverse spheroidal shape function.""" - - -import numpy - -from diffpy.morph.morphs.morph import LABEL_GR, LABEL_RA, Morph -from diffpy.morph.morphs.morphshape import _sphericalCF, _spheroidalCF - - -class MorphISphere(Morph): - """Apply inverse spherical characteristic function to the morph. - - Configuration Variables - ----------------------- - iradius - The radius of the sphere. - """ - - # Define input output types - summary = "Apply inverse spherical characteristic function to morph" - xinlabel = LABEL_RA - yinlabel = LABEL_GR - xoutlabel = LABEL_RA - youtlabel = LABEL_GR - parnames = ["iradius"] - - def morph(self, x_morph, y_morph, x_target, y_target): - """Apply a scale factor.""" - Morph.morph(self, x_morph, y_morph, x_target, y_target) - f = _sphericalCF(x_morph, 2 * self.iradius) - with numpy.errstate(divide="ignore", invalid="ignore"): - self.y_morph_out /= f - self.y_morph_out[f == 0] = 0 - return self.xyallout - - -# End of class MorphISphere - - -class MorphISpheroid(Morph): - """Apply inverse spherical characteristic function to the morph. - - Configuration Variables - ----------------------- - iradius - The equatorial radius of the spheroid. - ipradius - The polar radius of the spheroid. - """ - - # Define input output types - summary = "Apply inverse spheroidal characteristic function to morph" - xinlabel = LABEL_RA - yinlabel = LABEL_GR - xoutlabel = LABEL_RA - youtlabel = LABEL_GR - parnames = ["iradius", "ipradius"] - - def morph(self, x_morph, y_morph, x_target, y_target): - """Apply a scale factor.""" - Morph.morph(self, x_morph, y_morph, x_target, y_target) - f = _spheroidalCF(x_morph, self.iradius, self.ipradius) - with numpy.errstate(divide="ignore", invalid="ignore"): - self.y_morph_out /= f - self.y_morph_out[f == 0] = 0 - return self.xyallout - - -# End of class MorphSpheroid diff --git a/src/diffpy/morph/morphs/morphresolution.py b/src/diffpy/morph/morphs/morphresolution.py deleted file mode 100644 index eb4b65b1..00000000 --- a/src/diffpy/morph/morphs/morphresolution.py +++ /dev/null @@ -1,53 +0,0 @@ -#!/usr/bin/env python -############################################################################## -# -# diffpy.morph by DANSE Diffraction group -# Simon J. L. Billinge -# (c) 2010 Trustees of the Columbia University -# in the City of New York. All rights reserved. -# -# File coded by: Chris Farrow -# -# See AUTHORS.txt for a list of people who contributed. -# See LICENSE.txt for license information. -# -############################################################################## -"""Class MorphResolutionDamping -- apply resolution broadening to the -morph.""" - - -import numpy - -from diffpy.morph.morphs.morph import LABEL_RA, LABEL_RR, Morph - - -class MorphResolutionDamping(Morph): - """Apply resolution damping and broadening to the morph. - - Configuration Variables - ----------------------- - qdamp - Peak dampening term. - - Notes - ----- - See the PDFgui manual for how this is used. - """ - - # Define input output types - summary = "Apply resolution damping to the morph" - xinlabel = LABEL_RA - yinlabel = LABEL_RR - xoutlabel = LABEL_RA - youtlabel = LABEL_RR - parnames = ["qdamp"] - - def morph(self, x_morph, y_morph, x_target, y_target): - """Apply a resolution damping.""" - Morph.morph(self, x_morph, y_morph, x_target, y_target) - b = numpy.exp(-0.5 * (self.x_morph_in * self.qdamp) ** 2) - self.y_morph_out *= b - return self.xyallout - - -# End of class MorphResolutionDamping diff --git a/src/diffpy/morph/morphs/morphrgrid.py b/src/diffpy/morph/morphs/morphrgrid.py deleted file mode 100644 index 9b20cf67..00000000 --- a/src/diffpy/morph/morphs/morphrgrid.py +++ /dev/null @@ -1,104 +0,0 @@ -#!/usr/bin/env python -############################################################################## -# -# diffpy.morph by DANSE Diffraction group -# Simon J. L. Billinge -# (c) 2010 Trustees of the Columbia University -# in the City of New York. All rights reserved. -# -# File coded by: Chris Farrow -# -# See AUTHORS.txt for a list of people who contributed. -# See LICENSE.txt for license information. -# -############################################################################## -"""Class MorphRGrid -- put morph and target on desired grid.""" - - -import numpy - -from diffpy.morph.morphs.morph import LABEL_GR, LABEL_RA, Morph - - -class MorphRGrid(Morph): - """Resample to specified r-grid. - - This resamples both the morph and target arrays to be on the - specified grid. - - Configuration Variables - ----------------------- - xmin - The lower-bound on the x-range. - xmax - The upper-bound on the x-range (exclusive within tolerance of 1e-8). - xstep - The x-spacing. - - Notes - ----- - If any of these is not defined or outside the bounds of the input - arrays, then it will be taken to be the most inclusive value from the - input arrays. These modified values will be stored as the above - attributes. - """ - - # Define input output types - summary = "Interplolate data onto specified grid" - xinlabel = LABEL_RA - yinlabel = LABEL_GR - xoutlabel = LABEL_RA - youtlabel = LABEL_GR - parnames = ["xmin", "xmax", "xstep"] - - # Define xmin xmax holders for adaptive x-grid refinement - # Without these, the program r-grid can only decrease in interval size - xmin_origin = None - xmax_origin = None - xstep_origin = None - - def morph(self, x_morph, y_morph, x_target, y_target): - """Resample arrays onto specified grid.""" - if self.xmin is not None: - self.xmin_origin = self.xmin - if self.xmax is not None: - self.xmax_origin = self.xmax - if self.xstep is not None: - self.xstep_origin = self.xstep - - Morph.morph(self, x_morph, y_morph, x_target, y_target) - xmininc = max(min(self.x_target_in), min(self.x_morph_in)) - x_step_target = (max(self.x_target_in) - min(self.x_target_in)) / ( - len(self.x_target_in) - 1 - ) - x_step_morph = (max(self.x_morph_in) - min(self.x_morph_in)) / ( - len(self.x_morph_in) - 1 - ) - xstepinc = max(x_step_target, x_step_morph) - xmaxinc = min( - max(self.x_target_in) + x_step_target, - max(self.x_morph_in) + x_step_morph, - ) - if self.xmin_origin is None or self.xmin_origin < xmininc: - self.xmin = xmininc - if self.xmax_origin is None or self.xmax_origin > xmaxinc: - self.xmax = xmaxinc - if self.xstep_origin is None or self.xstep_origin < xstepinc: - self.xstep = xstepinc - # roundoff tolerance for selecting bounds on arrays. - epsilon = self.xstep / 2 - # Make sure that xmax is exclusive - self.x_morph_out = numpy.arange( - self.xmin, self.xmax - epsilon, self.xstep - ) - self.y_morph_out = numpy.interp( - self.x_morph_out, self.x_morph_in, self.y_morph_in - ) - self.x_target_out = self.x_morph_out.copy() - self.y_target_out = numpy.interp( - self.x_target_out, self.x_target_in, self.y_target_in - ) - return self.xyallout - - -# End of class MorphRGrid diff --git a/src/diffpy/morph/morphs/morphscale.py b/src/diffpy/morph/morphs/morphscale.py deleted file mode 100644 index c2bd86c7..00000000 --- a/src/diffpy/morph/morphs/morphscale.py +++ /dev/null @@ -1,51 +0,0 @@ -#!/usr/bin/env python -############################################################################## -# -# diffpy.morph by DANSE Diffraction group -# Simon J. L. Billinge -# (c) 2010 Trustees of the Columbia University -# in the City of New York. All rights reserved. -# -# File coded by: Chris Farrow -# -# See AUTHORS.txt for a list of people who contributed. -# See LICENSE.txt for license information. -# -############################################################################## -"""Class MorphScale -- scale the morph data.""" - - -from diffpy.morph.morphs.morph import LABEL_GR, LABEL_RA, Morph - - -class MorphScale(Morph): - """Scale the morph. - - This scales the morph. - - Configuration Variables - ----------------------- - scale - The scale to apply to y_target_in. - - Returns - ------- - No return. - """ - - # Define input output types - summary = "Scale morph by specified amount" - xinlabel = LABEL_RA - yinlabel = LABEL_GR - xoutlabel = LABEL_RA - youtlabel = LABEL_GR - parnames = ["scale"] - - def morph(self, x_morph, y_morph, x_target, y_target): - """Apply a scale factor.""" - Morph.morph(self, x_morph, y_morph, x_target, y_target) - self.y_morph_out *= self.scale - return self.xyallout - - -# End of class MorphScale diff --git a/src/diffpy/morph/morphs/morphshape.py b/src/diffpy/morph/morphs/morphshape.py deleted file mode 100644 index 0405f3d1..00000000 --- a/src/diffpy/morph/morphs/morphshape.py +++ /dev/null @@ -1,200 +0,0 @@ -#!/usr/bin/env python -############################################################################## -# -# diffpy.morph by DANSE Diffraction group -# Simon J. L. Billinge -# (c) 2010 Trustees of the Columbia University -# in the City of New York. All rights reserved. -# -# File coded by: Chris Farrow -# -# See AUTHORS.txt for a list of people who contributed. -# See LICENSE.txt for license information. -# -############################################################################## -"""Class MorphSphere -- apply a spherical shape function to the morph class -MorphSpheroid -- apply a spheroidal shape function to the morph.""" - - -import numpy -from numpy import arctan as atan -from numpy import arctanh as atanh -from numpy import sqrt - -from diffpy.morph.morphs.morph import LABEL_GR, LABEL_RA, Morph - - -class MorphSphere(Morph): - """Apply a spherical characteristic function to the morph. - - Configuration Variables - ----------------------- - radius - The radius of the sphere. - """ - - # Define input output types - summary = "Apply spherical characteristic function to morph" - xinlabel = LABEL_RA - yinlabel = LABEL_GR - xoutlabel = LABEL_RA - youtlabel = LABEL_GR - parnames = ["radius"] - - def morph(self, x_morph, y_morph, x_target, y_target): - """Apply a scale factor.""" - Morph.morph(self, x_morph, y_morph, x_target, y_target) - f = _sphericalCF(x_morph, 2 * self.radius) - self.y_morph_out *= f - return self.xyallout - - -# End of class MorphSphere - - -class MorphSpheroid(Morph): - """Apply a spherical characteristic function to the morph. - - Configuration Variables - ----------------------- - - radius - The equatorial radius of the spheroid. - pradius - The polar radius of the spheroid. - """ - - # Define input output types - summary = "Apply spheroidal characteristic function to morph" - xinlabel = LABEL_RA - yinlabel = LABEL_GR - xoutlabel = LABEL_RA - youtlabel = LABEL_GR - parnames = ["radius", "pradius"] - - def morph(self, x_morph, y_morph, x_target, y_target): - """Apply a scale factor.""" - Morph.morph(self, x_morph, y_morph, x_target, y_target) - f = _spheroidalCF(x_morph, self.radius, self.pradius) - self.y_morph_out *= f - return self.xyallout - - -# End of class MorphSpheroid - - -def _sphericalCF(r, psize): - """Spherical nanoparticle characteristic function. - - From Kodama et al., Acta Cryst. A, 62, 444-453 - (converted from radius to diameter). - - Parameters - ---------- - r - Distance of interaction. - psize - The particle diameter. - """ - f = numpy.zeros_like(r) - if psize > 0: - x = r / psize - g = 1.0 - 1.5 * x + 0.5 * x * x * x - g[x > 1] = 0 # Assume zero atomic density outside particle - f += g - return f - - -def _spheroidalCF(r, erad, prad): - """Spheroidal characteristic function specified using radii. - - Spheroid with radii (erad, erad, prad). - - Parameters - ---------- - prad - Polar radius. - erad - Equatorial radius. - - Notes - ----- - erad < prad equates to a prolate spheroid - - erad > prad equates to a oblate spheroid - - erad == prad is a sphere - """ - psize = 2 * erad - pelpt = prad / erad - return _spheroidalCF2(r, psize, pelpt) - - -def _spheroidalCF2(r, psize, axrat): - """Spheroidal nanoparticle characteristic function. - - Form factor for ellipsoid with radii (psize/2, psize/2, axrat*psize/2) - - r -- distance of interaction - psize -- The equatorial diameter - axrat -- The ratio of axis lengths - - From Lei et al., Phys. Rev. B, 80, 024118 (2009) - """ - pelpt = axrat - - if psize <= 0 or pelpt <= 0: - return numpy.zeros_like(r) - - # to simplify the equations - v = pelpt - d = psize - d2 = d * d - v2 = v * v - - if v == 1: # Sphere - return _sphericalCF(r, psize) - - rx = r - if v < 1: # Prolate spheroid - r = rx[rx <= v * psize] - r2 = r * r - f1 = ( - 1 - 3*r/(4*d*v)*(1-r2/(4*d2)*(1+2.0/(3*v2))) - 3*r/(4*d)*(1-r2/(4*d2))*v/sqrt(1-v2)*atanh(sqrt(1-v2)) # fmt: skip # noqa: E501 - ) - - r = rx[numpy.logical_and(rx > v * psize, rx <= psize)] - r2 = r * r - # fmt: off - f2 = ( - ( - 3*d/(8*r)*(1+r2/(2*d2))*sqrt(1-r2/d2) - 3*r/(4*d)*(1-r2/(4*d2))*atanh(sqrt(1-r2/d2)) # noqa: E501 - ) - * v / sqrt(1-v2) - ) - # fmt: on - - r = rx[rx > psize] - f3 = numpy.zeros_like(r) - - f = numpy.concatenate((f1, f2, f3)) - - elif v > 1: # Oblate spheroid - r = rx[rx <= psize] - r2 = r * r - f1 = ( - 1 - 3*r/(4*d*v)*(1-r2/(4*d2)*(1+2.0/(3*v2))) - 3*r/(4*d)*(1-r2/(4*d2))*v/sqrt(v2-1)*atan(sqrt(v2-1)) # fmt: skip # noqa: E501 - ) - - r = rx[numpy.logical_and(rx > psize, rx <= v * psize)] - r2 = r * r - f2 = ( - 1 - 3*r/(4*d*v)*(1-r2/(4*d2)*(1+2.0/(3*v2))) - 3.0/8*(1+r2/(2*d2))*sqrt(1-d2/r2)*v/sqrt(v2-1) - 3*r/(4*d)*(1-r2/(4*d2))*v/sqrt(v2-1)*(atan(sqrt(v2-1))-atan(sqrt(r2/d2-1))) # fmt: skip # noqa:E501 - ) - - r = rx[rx > v * psize] - f3 = numpy.zeros_like(r) - - f = numpy.concatenate((f1, f2, f3)) - - return f diff --git a/src/diffpy/morph/morphs/morphshift.py b/src/diffpy/morph/morphs/morphshift.py deleted file mode 100644 index abe5f063..00000000 --- a/src/diffpy/morph/morphs/morphshift.py +++ /dev/null @@ -1,64 +0,0 @@ -#!/usr/bin/env python -############################################################################## -# -# diffpy.morph by DANSE Diffraction group -# Simon J. L. Billinge -# (c) 2010 Trustees of the Columbia University -# in the City of New York. All rights reserved. -# -# File coded by: Chris Farrow -# -# See AUTHORS.txt for a list of people who contributed. -# See LICENSE.txt for license information. -# -############################################################################## -"""Class MorphShift -- shift the morph.""" - - -import numpy - -from diffpy.morph.morphs.morph import LABEL_GR, LABEL_RA, Morph - - -class MorphShift(Morph): - """Shift the morph. - - Configuration Variables - ----------------------- - vshift - The vertical shift to apply to the morph. - hshift - The horizontal shift to apply to the morph. - - Note that a horizontal shift may cause edge effects, since the morph does - not know what lies beyond the edge of the signals. - """ - - # Define input output types - summary = "Shift morph by specified amount" - xinlabel = LABEL_RA - yinlabel = LABEL_GR - xoutlabel = LABEL_RA - youtlabel = LABEL_GR - parnames = ["hshift", "vshift"] - - def morph(self, x_morph, y_morph, x_target, y_target): - """Apply the shifts.""" - try: - hshift = self.hshift - except AttributeError: - hshift = 0 - try: - vshift = self.vshift - except AttributeError: - vshift = 0 - - Morph.morph(self, x_morph, y_morph, x_target, y_target) - r = self.x_morph_in - hshift - self.y_morph_out = numpy.interp(r, self.x_morph_in, self.y_morph_in) - self.y_morph_out += vshift - self.set_extrapolation_info(self.x_morph_in, r) - return self.xyallout - - -# End of class MorphShift diff --git a/src/diffpy/morph/morphs/morphsmear.py b/src/diffpy/morph/morphs/morphsmear.py deleted file mode 100644 index b8735919..00000000 --- a/src/diffpy/morph/morphs/morphsmear.py +++ /dev/null @@ -1,80 +0,0 @@ -#!/usr/bin/env python -############################################################################## -# -# diffpy.morph by DANSE Diffraction group -# Simon J. L. Billinge -# (c) 2010 Trustees of the Columbia University -# in the City of New York. All rights reserved. -# -# File coded by: Chris Farrow -# -# See AUTHORS.txt for a list of people who contributed. -# See LICENSE.txt for license information. -# -############################################################################## -"""Class MorphSmear -- smear the morph.""" - - -import numpy - -from diffpy.morph.morphs.morph import LABEL_RA, LABEL_RR, Morph - - -class MorphSmear(Morph): - """Smear the morph function. - - This smears (broadens) the peaks of the morph. Note that this operates - on the RDF. Inputs are not automatically converted to the RDF. - - Configuration Variables - ----------------------- - smear - The smear factor to apply to y_morph_in. - """ - - # Define input output types - summary = "Smear morph by desired amount" - xinlabel = LABEL_RA - yinlabel = LABEL_RR - xoutlabel = LABEL_RA - youtlabel = LABEL_RR - parnames = ["smear"] - - def morph(self, x_morph, y_morph, x_target, y_target): - """Resample arrays onto specified grid.""" - Morph.morph(self, x_morph, y_morph, x_target, y_target) - - if self.smear == 0: - return self.xyallout - - # The Gaussian to convolute with. No need to normalize, we'll do that - # later. - r = self.x_morph_in - rr = self.y_morph_in - r0 = r[len(r) // 2] - gaussian = numpy.exp(-0.5 * ((r - r0) / self.smear) ** 2) - - # Get the full convolution - c = numpy.convolve(rr, gaussian, mode="full") - # Find the centroid of the RDF, we don't want this to change from the - # convolution. - x1 = numpy.arange(len(rr), dtype=float) - c1idx = numpy.sum(rr * x1) / sum(rr) - # Find the centroid of the convolution - xc = numpy.arange(len(c), dtype=float) - ccidx = numpy.sum(c * xc) / sum(c) - # Interpolate the convolution such that the centroids line up. This - # uses linear interpolation. - shift = ccidx - c1idx - x1 += shift - rrbroad = numpy.interp(x1, xc, c) - - # Normalize so that the integrated magnitude of the RDF doesn't change. - rrbroad /= sum(gaussian) - - self.y_morph_out = rrbroad - - return self.xyallout - - -# End of class MorphSmear diff --git a/src/diffpy/morph/morphs/morphsqueeze.py b/src/diffpy/morph/morphs/morphsqueeze.py deleted file mode 100644 index 5909d654..00000000 --- a/src/diffpy/morph/morphs/morphsqueeze.py +++ /dev/null @@ -1,124 +0,0 @@ -"""Class MorphSqueeze -- Apply a polynomial to squeeze the morph -function.""" - -import numpy -from numpy.polynomial import Polynomial -from scipy.interpolate import CubicSpline - -from diffpy.morph.morphs.morph import LABEL_GR, LABEL_RA, Morph - - -class MorphSqueeze(Morph): - """Squeeze the morph function. - - This applies a polynomial to squeeze the morph non-linearly. - - Configuration Variables - ----------------------- - squeeze : Dictionary - The polynomial coefficients {a0, a1, ..., an} for the squeeze - function where the polynomial would be of the form - a0 + a1*x + a2*x^2 and so on. The order of the polynomial is - determined by the length of the dictionary. - - Returns - ------- - A tuple (x_morph_out, y_morph_out, x_target_out, y_target_out) - where the target values remain the same and the morph data is - shifted according to the squeeze. The morphed data is returned on - the same grid as the unmorphed data. - - Example - ------- - Import the squeeze morph function: - - >>> from diffpy.morph.morphs.morphsqueeze import MorphSqueeze - - Provide initial guess for squeezing coefficients: - - >>> squeeze_coeff = {"a0":0.1, "a1":-0.01, "a2":0.005} - - Run the squeeze morph given input morph array (x_morph, y_morph) and target - array (x_target, y_target): - - >>> morph = MorphSqueeze() - >>> morph.squeeze = squeeze_coeff - >>> x_morph_out, y_morph_out, x_target_out, y_target_out = - ... morph(x_morph, y_morph, x_target, y_target) - - To access parameters from the morph instance: - - >>> x_morph_in = morph.x_morph_in - >>> y_morph_in = morph.y_morph_in - >>> x_target_in = morph.x_target_in - >>> y_target_in = morph.y_target_in - >>> squeeze_coeff_out = morph.squeeze - """ - - # Define input output types - summary = "Squeeze morph by polynomial shift" - xinlabel = LABEL_RA - yinlabel = LABEL_GR - xoutlabel = LABEL_RA - youtlabel = LABEL_GR - parnames = ["squeeze"] - # extrap_index_low: last index before interpolation region - # extrap_index_high: first index after interpolation region - extrap_index_low = None - extrap_index_high = None - squeeze_cutoff_low = None - squeeze_cutoff_high = None - strictly_increasing = None - - def __init__(self, config=None): - super().__init__(config) - - def _check_strictly_increasing(self, x, x_sorted): - if list(x) != list(x_sorted): - self.strictly_increasing = False - else: - self.strictly_increasing = True - - def _sort_squeeze(self, x, y): - """Sort x,y according to the value of x.""" - xy = list(zip(x, y)) - xy_sorted = sorted(xy, key=lambda pair: pair[0]) - x_sorted, y_sorted = numpy.array(list(zip(*xy_sorted))) - return x_sorted, y_sorted - - def _handle_duplicates(self, x, y): - """Remove duplicated x and use the mean value of y corresponded - to the duplicated x.""" - x_unique, inv = numpy.unique(x, return_inverse=True) - if len(x_unique) == len(x): - return x, y - else: - y_avg = numpy.zeros_like(x_unique, dtype=float) - for idx, _ in enumerate(x_unique): - y_avg[idx] = y[inv == idx].mean() - return x_unique, y_avg - - def morph(self, x_morph, y_morph, x_target, y_target): - """Apply a polynomial to squeeze the morph function. - - The morphed data is returned on the same grid as the unmorphed - data. - """ - Morph.morph(self, x_morph, y_morph, x_target, y_target) - - coeffs = [self.squeeze[f"a{i}"] for i in range(len(self.squeeze))] - squeeze_polynomial = Polynomial(coeffs) - x_squeezed = self.x_morph_in + squeeze_polynomial(self.x_morph_in) - x_squeezed_sorted, y_morph_sorted = self._sort_squeeze( - x_squeezed, self.y_morph_in - ) - self._check_strictly_increasing(x_squeezed, x_squeezed_sorted) - x_squeezed_sorted, y_morph_sorted = self._handle_duplicates( - x_squeezed_sorted, y_morph_sorted - ) - self.y_morph_out = CubicSpline(x_squeezed_sorted, y_morph_sorted)( - self.x_morph_in - ) - self.set_extrapolation_info(x_squeezed_sorted, self.x_morph_in) - - return self.xyallout diff --git a/src/diffpy/morph/morphs/morphstretch.py b/src/diffpy/morph/morphs/morphstretch.py deleted file mode 100644 index 21f50a68..00000000 --- a/src/diffpy/morph/morphs/morphstretch.py +++ /dev/null @@ -1,55 +0,0 @@ -#!/usr/bin/env python -############################################################################## -# -# diffpy.morph by DANSE Diffraction group -# Simon J. L. Billinge -# (c) 2010 Trustees of the Columbia University -# in the City of New York. All rights reserved. -# -# File coded by: Chris Farrow -# -# See AUTHORS.txt for a list of people who contributed. -# See LICENSE.txt for license information. -# -############################################################################## -"""Class MorphStretch -- stretch the morph.""" - - -import numpy - -from diffpy.morph.morphs.morph import LABEL_GR, LABEL_RA, Morph - - -class MorphStretch(Morph): - """Smear the morph function. - - This stretches (broadens) the morph. - - Configuration Variables - ----------------------- - stretch - The stretch factor to apply to y_morph_in. - This is applied such that a feature at r is moved to r * (1 + stretch). - """ - - # Define input output types - summary = "Stretch morph by desired amount" - xinlabel = LABEL_RA - yinlabel = LABEL_GR - xoutlabel = LABEL_RA - youtlabel = LABEL_GR - parnames = ["stretch"] - - def morph(self, x_morph, y_morph, x_target, y_target): - """Resample arrays onto specified grid.""" - Morph.morph(self, x_morph, y_morph, x_target, y_target) - if self.stretch == 0: - return self.xyallout - - r = self.x_morph_in / (1.0 + self.stretch) - self.y_morph_out = numpy.interp(r, self.x_morph_in, self.y_morph_in) - self.set_extrapolation_info(self.x_morph_in, r) - return self.xyallout - - -# End of class MorphSmear diff --git a/src/diffpy/morph/plot.py b/src/diffpy/morph/plot.py deleted file mode 100644 index e10c963e..00000000 --- a/src/diffpy/morph/plot.py +++ /dev/null @@ -1,349 +0,0 @@ -#!/usr/bin/env python -############################################################################## -# -# diffpy.morph by DANSE Diffraction group -# Simon J. L. Billinge -# (c) 2008 Trustees of the Columbia University -# in the City of New York. All rights reserved. -# -# File coded by: Chris Farrow -# -# See AUTHORS.txt for a list of people who contributed. -# See LICENSE.txt for license information. -# -############################################################################## -"""Collection of plotting functions (originally specifically) for -PDFs.""" - -import matplotlib.pyplot as plt -import numpy -from bg_mpl_stylesheets.styles import all_styles - -plt.style.use(all_styles["bg-style"]) - - -# FIXME - make this return the figure object in the future, so several views -# can be composed. -def plot_funcs(pairlist, labels=None, offset="auto", xmin=None, xmax=None): - """Plots several functions f(x) on top of one another. - - Parameters - ---------- - pairlist - Iterable of (x, fx) pairs to plot. - labels - Iterable of names for the pairs. If this is not the same length as - the pairlist, a legend will not be shown (default []). - offset - Offset to place between plots. Functions will be sequentially shifted - in the y-direction by the offset. If offset is 'auto' (default), the - optimal offset will be determined automatically. - xmin - The minimum r-value to plot. If this is None (default), the lower - bound of the function is not altered. - xmax - The maximum r-value to plot. If this is None (default), the upper - bound of the function is not altered. - """ - if labels is None: - labels = [] - if offset == "auto": - offset = _find_offset(pairlist) - - gap = len(pairlist) - len(labels) - labels = list(labels) - labels.extend([""] * gap) - - for idx, pair in enumerate(pairlist): - x, fx = pair - plt.plot(x, fx + idx * offset, label=labels[idx]) - plt.xlim(xmin, xmax) - - if gap == 0: - plt.legend(loc=0) - - plt.legend() - # plt.xlabel(r"$r (\mathrm{\AA})$") - # plt.ylabel(r"$G (\mathrm{\AA}^{-1})$") - plt.show() - return - - -def compare_funcs( - pairlist, - labels=None, - xmin=None, - xmax=None, - show=True, - maglim=None, - mag=5, - rw=None, - legend=True, - l_width=1.5, -): - """Plot two functions g(r) on top of each other and difference - curve. - - The second function will be shown as blue circles below and the first as - a red line. The difference curve will be in green and offset for clarity. - - Parameters - ---------- - pairlist - Iterable of (r, gr) pairs to plot - labels - Iterable of names for the pairs. If this is not the same length as - the pairlist, a legend will not be shown (default []). - xmin - The minimum x-value to plot. If this is None (default), the lower - bound of the function is not altered. - xmax - The maximum x-value to plot. If this is None (default), the upper - bound of the function is not altered. - show - Show the plot (default True) - maglim - Point after which to magnify the signal by mag. If None (default), no - magnification will take place. - mag - Magnification factor (default 5) - rw - Rw value to display on the plot, if any. - legend - Display the legend (default True). - """ - if labels is None: - labels = [2] - labeldata = None - labelfit = None - else: - labeldata = labels[1] - labelfit = labels[0] - xfit, fxfit = pairlist[0] - xdat, fxdat = pairlist[1] - - # View min and max - xvmin = max(xfit[0], xdat[0]) - xvmin = xmin or xvmin - xvmax = min(xfit[-1], xdat[-1]) - xvmax = xmax or xvmax - - gap = 2 - len(labels) - labels = list(labels) - labels.extend([""] * gap) - - # Put fx1 on the same grid as xdat - ftemp = numpy.interp(xdat, xfit, fxfit) - - # Calculate the difference - diff = fxdat - ftemp - - # Put rw in the label - labeldiff = "difference" if len(labels) < 3 else labels[2] - if rw is not None: - labeldiff += " (Rw = %.3f)" % rw - - # Magnify if necessary - if maglim is not None: - fxfit = fxfit.copy() - fxfit[xfit > maglim] *= mag - sel = xdat > maglim - fxdat = fxdat.copy() - fxdat[sel] *= mag - diff[sel] *= mag - ftemp[sel] *= mag - - # Determine the offset for the difference curve. - sel = numpy.logical_and(xdat <= xvmax, xdat >= xvmin) - ymin = min(min(fxdat[sel]), min(ftemp[sel])) - ymax = max(diff[sel]) - offset = -1.1 * (ymax - ymin) - - # Scale the x-limit based on the r-extent of the signal. This gives a nice - # density of function peaks. - xlim = xvmax - xvmin - scale = xlim / 25.0 - # Set a reasonable minimum of .8 and maximum of 1 - scale = min(1, max(scale, 0.8)) - figsize = [13.5, 4.5] - figsize[0] *= scale - fig = plt.figure(1, figsize=figsize) - # Get the margins based on the figure size - lm = 0.12 / scale - bm = 0.20 / scale - rm = 0.02 / scale - tm = 0.15 / scale - axes = plt.Axes(fig, [lm, bm, 1 - lm - rm, 1 - bm - tm]) - fig.add_axes(axes) - plt.minorticks_on() - - plt.plot(xdat, fxdat, linewidth=l_width, label=labeldata) - plt.plot(xfit, fxfit, linewidth=l_width, label=labelfit) - plt.plot(xdat, offset * numpy.ones_like(diff), linewidth=3, color="black") - - diff += offset - plt.plot(xdat, diff, linewidth=l_width, label=labeldiff) - - if maglim is not None: - # Add a line for the magnification cutoff - plt.axvline( - maglim, - 0, - 1, - linestyle="--", - color="black", - linewidth=1.5, - dashes=(14, 7), - ) - # FIXME - look for a place to put the maglim - xpos = (xvmax * 0.85 + maglim) / 2 / (xvmax - xvmin) - if xpos <= 0.9: - plt.figtext(xpos, 0.7, "x%.1f" % mag, backgroundcolor="w") - - # Get a tight view - plt.xlim(xvmin, xvmax) - ymin = min(diff[sel]) - ymax = max(max(fxdat[sel]), max(ftemp[sel])) - yspan = ymax - ymin - # Give a small border to the plot - gap = 0.05 * yspan - ymin -= gap - ymax += gap - plt.ylim(ymin, ymax) - - # Make labels and legends - # plt.xlabel(r"r ($\mathrm{\AA})$") - # plt.ylabel(r"G $(\mathrm{\AA}^{-1})$") - if legend: - plt.legend( - bbox_to_anchor=(0.005, 1.02, 0.99, 0.10), - loc=3, - ncol=3, - mode="expand", - borderaxespad=0, - ) - if show: - plt.show() - - return - - -def plot_param(target_labels, param_list, param_name=None, field=None): - """Plot Rw values for multiple morphs. - - Parameters - ---------- - target_labels: list - Names (or field if --sort-by given) of each file acting as target for - the morph. - param_list: list - Contains the values of some parameter corresponding to each file. - param_name: str - Name of the parameter. - field: list or None - When not None and entries in field are numerical, a line chart of Rw - versus field is made. - When None (default) or values are non-numerical, it plots a bar chart - of Rw values per file. - """ - - # ensure all entries in target_labels are distinct for plotting - unique_labels = set() - for idx in range(len(target_labels)): - item = target_labels[idx] - # if repeat found, add additional label - if item in unique_labels: - counter = 1 - new_name = f"{item} ({counter})" - while new_name in unique_labels: - counter += 1 - new_name = f"{item} ({counter})" - item = new_name - target_labels[idx] = item - unique_labels.update({item}) - - # Check if numerical field - numerical = True - if field is None: - numerical = False - else: - for item in target_labels: - if type(item) is not float: - numerical = False - - if numerical: - # Plot the parameter against a numerical field - plt.plot(target_labels, param_list, linestyle="-", marker="o") - if param_name is not None: - plt.ylabel(rf"{param_name}") - plt.xlabel(rf"{field}") - plt.minorticks_on() - - # Create bar chart for each file - else: - # Ensure file names do not crowd - bar_size = 1 # FIXME: depends on resolution - max_len = bar_size - for item in target_labels: - max_len = max(max_len, len(item)) - angle = numpy.arccos(bar_size / max_len) - angle *= 180 / numpy.pi # Convert to degrees - plt.xticks(rotation=angle) - - # Plot Rw for each file - plt.bar(target_labels, param_list) - if param_name is not None: - plt.ylabel(rf"{param_name}") - if field is None: - plt.xlabel(r"Target File") - else: - plt.xlabel(rf"{field}") - - # Show plot - plt.tight_layout() - plt.show() - - return - - -def truncate_func(x, fx, xmin=None, xmax=None): - """Truncate a function f(x) to specified bounds. - - Parameters - ---------- - x - The x-values of the function f(x). - fx - Function f(x) values at each x-value. - xmin - The minimum x-value. If this is None (default), the lower bound of - the function is not altered. - xmax - The maximum x-value. If this is None (default), the upper bound of - the function is not altered. - - Returns - ------- - x, fx - Returns the truncated x, fx. - """ - - if xmin is not None: - sel = x >= xmin - fx = fx[sel] - x = x[sel] - if xmax is not None: - sel = x <= xmax - fx = fx[sel] - x = x[sel] - - return x, fx - - -def _find_offset(pairlist): - """Find an optimal offset between functions.""" - maxlist = [max(p[1]) for p in pairlist] - minlist = [min(p[1]) for p in pairlist] - difflist = numpy.subtract(maxlist[:-1], minlist[1:]) - offset = 1.1 * max(difflist) - return offset diff --git a/src/diffpy/morph/refine.py b/src/diffpy/morph/refine.py deleted file mode 100644 index 8f1390d9..00000000 --- a/src/diffpy/morph/refine.py +++ /dev/null @@ -1,205 +0,0 @@ -#!/usr/bin/env python -############################################################################## -# -# diffpy.morph by DANSE Diffraction group -# Simon J. L. Billinge -# (c) 2010 Trustees of the Columbia University -# in the City of New York. All rights reserved. -# -# File coded by: Chris Farrow -# -# See AUTHORS.txt for a list of people who contributed. -# See LICENSE.txt for license information. -# -############################################################################## -"""refine -- Refine a morph or morph chain -""" - -from numpy import array, concatenate, dot, exp, ones_like -from scipy.optimize import leastsq -from scipy.stats import pearsonr - -# Map of scipy minimizer names to the method that uses them - - -class Refiner(object): - """Class for refining a Morph or MorphChain. - - This is provided to allow for custom residuals and refinement algorithms. - - Attributes - ---------- - chain - The Morph or MorphChain to refine. - x_morph, y_morph - Morphed arrays. - x_target, y_target - Target arrays. - pars - List of names of parameters to be refined. - residual - The residual function to optimize. Default _residual. Can be assigned - to other functions. - """ - - def __init__( - self, chain, x_morph, y_morph, x_target, y_target, tolerance=1e-08 - ): - self.chain = chain - self.x_morph = x_morph - self.y_morph = y_morph - self.x_target = x_target - self.y_target = y_target - self.tolerance = tolerance - self.pars = [] - self.residual = self._residual - self.flat_to_grouped = {} - - # Padding required for the residual vector to ensure constant length - # across the entire morph process - self.res_length = None - return - - def _update_chain(self, pvals): - """Update the parameters in the chain.""" - updated = {} - for idx, value in enumerate(pvals): - param, subkey = self.flat_to_grouped[idx] - if subkey is None: # Scalar - updated[param] = value - else: - if param not in updated: - updated[param] = {} - updated[param][subkey] = value - - # Apply the reconstructed grouped parameter back to config - self.chain.config.update(updated) - return - - def _residual(self, pvals): - """Standard vector residual.""" - self._update_chain(pvals) - _x_morph, _y_morph, _x_target, _y_target = self.chain( - self.x_morph, self.y_morph, self.x_target, self.y_target - ) - rvec = _y_target - _y_morph - if len(rvec) < len(pvals): - raise ValueError( - f"\nNumber of parameters (currently {len(pvals)}) cannot " - "exceed the number of shared grid points " - f"(currently {len(rvec)}). " - "Please reduce the number of morphing parameters or " - "provide new morphing and target functions with more " - "shared grid points." - ) - # If first time computing residual - if self.res_length is None: - self.res_length = len(rvec) - # Ensure residual length is constant - else: - # Padding - if len(rvec) < self.res_length: - diff_length = self.res_length - len(rvec) - rvec = list(rvec) - rvec.extend([0] * diff_length) - rvec = array(rvec) - # Removal - # For removal, pass the average RMS - # This is fast and easy to compute - # For sufficiently functions, this approximation becomes exact - elif len(rvec) > self.res_length: - avg_rms = sum(rvec**2) / len(rvec) - rvec = array([avg_rms for _ in range(self.res_length)]) - - return rvec - - def _pearson(self, pvals): - """Pearson correlation function. - - This gives e**-p (vector), where p is the pearson correlation - function. We seek to minimize this, which occurs when the - correlation is the largest. - """ - self._update_chain(pvals) - _x_morph, _y_morph, _x_target, _y_target = self.chain( - self.x_morph, self.y_morph, self.x_target, self.y_target - ) - pcc, pval = pearsonr(_y_morph, _y_target) - return ones_like(_x_morph) * exp(-pcc) - - def _add_pearson(self, pvals): - """Refine both the pearson and residual.""" - res1 = self._residual(pvals) - res2 = self._pearson(pvals) - res = concatenate([res1, res2]) - return res - - def refine(self, *args, **kw): - """Refine the chain. - - Additional arguments are used to specify which parameters are to be - refined. - If no arguments are passed, then all parameters will be refined. - Keywords pass initial values to the parameters, whether or not they - are refined. - - This uses the leastsq algorithm from scipy.optimize. - - This returns the final scalar residual value. - The parameters from the fit can be retrieved from the config - dictionary of the morph or morph chain. - - Raises - ------ - ValueError - Exception raised if a minimum cannot be found. - ValueError - If the number of shared grid points between morphed function and - target function is smaller than the number of parameters. - """ - - self.pars = args or self.chain.config.keys() - - config = self.chain.config - config.update(kw) - - if not self.pars: - return 0.0 - - # Build flat list of initial parameters and flat_to_grouped mapping - initial = [] - self.flat_to_grouped = {} - - for p in self.pars: - val = config[p] - if isinstance(val, dict): - for k, v in val.items(): - initial.append(v) - self.flat_to_grouped[len(initial) - 1] = (p, k) - else: - initial.append(val) - self.flat_to_grouped[len(initial) - 1] = (p, None) - - sol, cov_sol, infodict, emesg, ier = leastsq( - self.residual, - array(initial), - full_output=True, - ftol=self.tolerance, - xtol=self.tolerance, - ) - fvec = infodict["fvec"] - - if ier not in (1, 2, 3, 4): - emesg - raise ValueError(emesg) - - # Place the fit parameters in config - vals = sol - if not hasattr(vals, "__iter__"): - vals = [vals] - self._update_chain(vals) - - return dot(fvec, fvec) - - -# End class Refiner diff --git a/src/diffpy/morph/tools.py b/src/diffpy/morph/tools.py deleted file mode 100644 index 3b56cc87..00000000 --- a/src/diffpy/morph/tools.py +++ /dev/null @@ -1,277 +0,0 @@ -#!/usr/bin/env python -############################################################################## -# -# diffpy.morph by DANSE Diffraction group -# Simon J. L. Billinge -# (c) 2010 Trustees of the Columbia University -# in the City of New York. All rights reserved. -# -# File coded by: Chris Farrow -# -# See AUTHORS.txt for a list of people who contributed. -# See LICENSE.txt for license information. -# -############################################################################## -"""Tools used in morphs and morph chains.""" - - -import numpy - -from diffpy.utils.parsers.loaddata import loadData -from diffpy.utils.parsers.serialization import deserialize_data - - -def estimateScale(y_morph_in, y_target_in): - """Set the scale that best matches the morph to the target.""" - dot = numpy.dot - scale = dot(y_morph_in, y_target_in) / dot(y_morph_in, y_morph_in) - return scale - - -def estimateBaselineSlope(r, gr, rmin=None, rmax=None): - """Estimate the slope of the linear baseline of a PDF. - - This fits a slope into the equation slope*r through the bottom of the PDF. - - Parameters - ---------- - r - The r-grid used for the PDF. - gr - The PDF over the r-grid. - rmin - The minimum r-value to consider. If this is None (default) is None, - then the minimum of r is used. - rmax - The maximum r-value to consider. If this is None (default) is None, - then the maximum of r is used. - - Returns - ------- - slope: float - The slope of baseline. If the PDF is scaled properly, this is equal - to -4*pi*rho0. - """ - from numpy import dot - from scipy.optimize import leastsq - - rp = r.copy() - grp = gr.copy() - if rmax is not None: - grp = grp[rp <= rmax] - rp = rp[rp <= rmax] - if rmin is not None: - grp = grp[rp >= rmin] - rp = rp[rp >= rmin] - - def chiv(pars): - slope = pars[0] - # This tries to fit the baseline through the center of the PDF. - chiv = grp - slope * rp - - # This adds additional penalty if there are negative terms, that - # is, if baseline > PDF. - diff = chiv.copy() - diff[diff > 0] = 0 - negpenalty = dot(diff, diff) - chiv *= 1 + 0.5 * negpenalty - - return chiv - - # Optimize to get the best slope - slope, ier = leastsq(chiv, [0.0]) - - # Return the slope - return slope - - -def getRw(chain): - """Get Rw from the outputs of a morph or chain.""" - # Make sure we put these on the proper grid - x_morph, y_morph, x_target, y_target = chain.xyallout - diff = y_target - y_morph - rw = numpy.dot(diff, diff) - rw /= numpy.dot(y_target, y_target) - rw = rw**0.5 - return rw - - -def get_pearson(chain): - from scipy.stats import pearsonr - - x_morph, y_morph, x_target, y_target = chain.xyallout - pcc, pval = pearsonr(y_morph, y_target) - return pcc - - -def readPDF(fname): - """Reads an .gr file, loads r and G(r) vectors. - - Parameters - ---------- - fname - Name of the file we want to read. - - Returns - ------- - r,gr - Arrays read from data. - """ - - rv = loadData(fname, unpack=True) - if len(rv) >= 2: - return rv[:2] - return (None, None) - - -def nn_value(val, name): - """Convenience function for ensuring certain non-negative inputs.""" - if val < 0: - negative_value_warning = ( - f"\n# Negative value for {name} given. " - "Using absolute value instead." - ) - print(negative_value_warning) - return -val - return val - - -def deserialize(serial_file): - """Call deserialize_data from diffpy.utils. - - Parameters - ---------- - serial_file - Name of file to deserialize. - - Returns - ------- - dict - Data read from serial file. - """ - return deserialize_data(serial_file) - - -def case_insensitive_dictionary_search(key: str, dictionary: dict): - """Search for key in dictionary ignoring case. - - Parameters - ---------- - key: str - dictionary: dict - - Returns - ------- - value or None - Corresponding value if key is in dictionary. None otherwise. - """ - - for ci_key in dictionary.keys(): - if key.lower() == ci_key.lower(): - key = ci_key - break - - return dictionary.get(key) - - -def field_sort( - filepaths: list, field, reverse=False, serfile=None, get_field_values=False -): - """Sort a list of files by a field stored in header information. All - files must contain this header information. - - Parameters - ---------- - filepaths - List of paths to files that we want to sort. - field - The field we want to sort by. Not case-sensitive. - reverse - Sort in reverse alphabetical/numerical order. - serfile - Path to a serial file with field information for each file. - get_field_values: bool - Boolean indicating whether to also return a List of field values - (default False). This List of field values is parallel to the sorted - list of filepaths with items in the same position corresponding to - each other. - - Returns - ------- - list - Sorted list of paths. When get_fv is true, also return an associated - field list. - """ - - # Get the field from each file - files_field_values = [] - if serfile is None: - for path in filepaths: - fhd = loadData(path, headers=True) - files_field_values.append( - [path, case_insensitive_dictionary_search(field, fhd)] - ) - else: - # deserialize the serial file - des_dict = deserialize_data(serfile) - - # get names of each file to search the serial file - import pathlib - - for path in filepaths: - name = pathlib.Path(path).name - fv = case_insensitive_dictionary_search(field, des_dict.get(name)) - files_field_values.append([path, fv]) - - # Sort files by field, reverse if reverse flag true - try: - files_field_values.sort(key=lambda entry: entry[1], reverse=reverse) - # Raised if fields for any file are missing - except (ValueError, TypeError): - raise KeyError("Field missing.") - if get_field_values: - return [pair[0] for pair in files_field_values], [ - pair[1] for pair in files_field_values - ] - else: - return [pair[0] for pair in files_field_values] - - -def get_values_from_dictionary_collection( - dictionary_collection: iter, target_key -): - """In an (iterable) collection of dictionaries, search for a target - key in each dictionary. Return a list of all found values - corresponding to that key. - - Parameters - ---------- - dictionary_collection: iter - The collection of dictionaries to search through. - target_key - The key to search for in each dictionary. For each dictionary in - dictionary_collection that has that key, the corresponding value is - appended to a List called values. - - Returns - ------- - list - The found values. - """ - - # Store all values corresponding to the target_key into this list - values = [] - - # Handle dictionary-type iterable - if type(dictionary_collection) is dict: - # Assume the dictionaries are stored in the values and keys indicate - # names of the dictionaries - dictionary_collection = dictionary_collection.values() - # All other type iterables are handled the same way as a list - - # Perform the (case-insensitive) search - for entry in dictionary_collection: - search_result = case_insensitive_dictionary_search(target_key, entry) - if search_result is not None: - values.append(search_result) - return values diff --git a/src/diffpy/morph/version.py b/src/diffpy/morph/version.py deleted file mode 100644 index f40af37f..00000000 --- a/src/diffpy/morph/version.py +++ /dev/null @@ -1,25 +0,0 @@ -#!/usr/bin/env python -############################################################################## -# -# (c) 2025 The Trustees of Columbia University in the City of New York. -# All rights reserved. -# -# File coded by: Sangjoon Lee, Simon Billinge, Billinge Group members. -# -# See GitHub contributions for a more detailed list of contributors. -# https://github.com/diffpy/diffpy.morph/graphs/contributors # noqa: E501 -# -# See LICENSE.rst for license information. -# -############################################################################## -"""Definition of __version__.""" - -# We do not use the other three variables, but can be added back if needed. -# __all__ = ["__date__", "__git_commit__", "__timestamp__", "__version__"] - -# obtain version information -from importlib.metadata import version - -__version__ = version("diffpy.morph") - -# End of file diff --git a/tests/__init__.py b/tests/__init__.py deleted file mode 100644 index e69de29b..00000000 diff --git a/tests/conftest.py b/tests/conftest.py deleted file mode 100644 index e3b63139..00000000 --- a/tests/conftest.py +++ /dev/null @@ -1,19 +0,0 @@ -import json -from pathlib import Path - -import pytest - - -@pytest.fixture -def user_filesystem(tmp_path): - base_dir = Path(tmp_path) - home_dir = base_dir / "home_dir" - home_dir.mkdir(parents=True, exist_ok=True) - cwd_dir = base_dir / "cwd_dir" - cwd_dir.mkdir(parents=True, exist_ok=True) - - home_config_data = {"username": "home_username", "email": "home@email.com"} - with open(home_dir / "diffpyconfig.json", "w") as f: - json.dump(home_config_data, f) - - yield tmp_path diff --git a/tests/debug.py b/tests/debug.py deleted file mode 100644 index 6497a261..00000000 --- a/tests/debug.py +++ /dev/null @@ -1,33 +0,0 @@ -#!/usr/bin/env python -############################################################################## -# -# (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.pdfmorph/graphs/contributors -# -# See LICENSE.rst for license information. -# -############################################################################## -"""Convenience module for debugging the unit tests using. - -python -m diffpy.morph.tests.debug - -Exceptions raised by failed tests or other errors are not caught. -""" - - -if __name__ == "__main__": - import sys - - from diffpy.pdfmorph.tests import testsuite - - pattern = sys.argv[1] if len(sys.argv) > 1 else "" - suite = testsuite(pattern) - suite.debug() - - -# End of file diff --git a/tests/helper.py b/tests/helper.py deleted file mode 100644 index e21bdcee..00000000 --- a/tests/helper.py +++ /dev/null @@ -1,16 +0,0 @@ -def create_morph_data_file( - data_dir_path, x_morph, y_morph, x_target, y_target -): - morph_file = data_dir_path / "morph_data.txt" - morph_data_text = [ - str(x_morph[i]) + " " + str(y_morph[i]) for i in range(len(x_morph)) - ] - morph_data_text = "\n".join(morph_data_text) - morph_file.write_text(morph_data_text) - target_file = data_dir_path / "target_data.txt" - target_data_text = [ - str(x_target[i]) + " " + str(y_target[i]) for i in range(len(x_target)) - ] - target_data_text = "\n".join(target_data_text) - target_file.write_text(target_data_text) - return morph_file, target_file diff --git a/tests/run.py b/tests/run.py deleted file mode 100644 index c34754e3..00000000 --- a/tests/run.py +++ /dev/null @@ -1,33 +0,0 @@ -#!/usr/bin/env python -############################################################################## -# -# (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.morph/graphs/contributors -# -# See LICENSE.rst for license information. -# -############################################################################## -"""Convenience module for executing all unit tests with python -m -diffpy.morph.tests.run.""" - -import sys - -import pytest - -if __name__ == "__main__": - # show output results from every test function - args = ["-v"] - # show the message output for skipped and expected failure tests - if len(sys.argv) > 1: - args.extend(sys.argv[1:]) - print("pytest arguments: {}".format(args)) - # call pytest and exit with the return code from pytest - exit_res = pytest.main(args) - sys.exit(exit_res) - -# End of file diff --git a/tests/test_morph_func.py b/tests/test_morph_func.py deleted file mode 100644 index 2fba0a33..00000000 --- a/tests/test_morph_func.py +++ /dev/null @@ -1,158 +0,0 @@ -#!/usr/bin/env python - - -import numpy as np - -from diffpy.morph.morph_api import morph, morph_default_config -from tests.test_morphstretch import heaviside - - -def test_morphfunc_verbose(): - lb, ub = 1, 2 - x_target = np.arange(0.01, 5, 0.01) - y_target = heaviside(x_target, lb, ub) - # expand 30% - stretch = 0.3 - x_morph = x_target.copy() - y_morph = heaviside(x_target, lb * (1 + stretch), ub * (1 + stretch)) - cfg = morph_default_config(stretch=0.1) # off init - morph(x_morph, y_morph, x_target, y_target, verbose=True, **cfg) - - -def test_fixed_morph_with_morphfunc(): - lb, ub = 1, 2 - x_target = np.arange(0.01, 5, 0.01) - y_target = heaviside(x_target, lb, ub) - # expand 30% - stretch = 0.3 - x_morph = x_target.copy() - y_morph = heaviside(x_target, lb * (1 + stretch), ub * (1 + stretch)) - cfg = morph_default_config(stretch=0.1) # off init - cfg["scale"] = 30 - morph( - x_morph, - y_morph, - x_target, - y_target, - verbose=True, - fixed_operations=["scale"], - **cfg, - ) - - -def test_stretch_with_morphfunc(): - # use the same setup as test_moprhchain - lb, ub = 1, 2 - x_target = np.arange(0.01, 5, 0.01) - y_target = heaviside(x_target, lb, ub) - # expand 30% - stretch = 0.3 - x_morph = x_target.copy() - y_morph = heaviside(x_target, lb * (1 + stretch), ub * (1 + stretch)) - cfg = morph_default_config(stretch=0.1) # off init - morph_rv = morph(x_morph, y_morph, x_target, y_target, **cfg) - morphed_cfg = morph_rv["morphed_config"] - # verified they are morphable - x1, y1, x0, y0 = morph_rv["morph_chain"].xyallout - assert np.allclose(x0, x1) - assert np.allclose(y0, y1) - # verify morphed param - # note: because interpolation, the value might be off by 0.5 - # negative sign as we are compress the gref - assert np.allclose(-stretch, morphed_cfg["stretch"], atol=1e-1) - - -def test_scale_with_morphfunc(): - lb, ub = 1, 2 - x_target = np.arange(0.01, 5, 0.01) - y_target = heaviside(x_target, lb, ub) - # scale 300% - scale = 3 - x_morph = x_target.copy() - y_morph = y_target.copy() - y_morph *= scale - cfg = morph_default_config(scale=1.5) # off init - morph_rv = morph(x_morph, y_morph, x_target, y_target, **cfg) - morphed_cfg = morph_rv["morphed_config"] - # verified they are morphable - x1, y1, x0, y0 = morph_rv["morph_chain"].xyallout - assert np.allclose(x0, x1) - assert np.allclose(y0, y1) - # verify morphed param - assert np.allclose(scale, 1 / morphed_cfg["scale"], atol=1e-1) - - -def test_smear_with_morph_func(): - # gaussian func - sigma0 = 0.1 - smear = 0.15 - sigbroad = (sigma0**2 + smear**2) ** 0.5 - r0 = 7 * np.pi / 22.0 * 2 - x_target = np.arange(0.01, 5, 0.01) - y_target = np.exp(-0.5 * ((x_target - r0) / sigbroad) ** 2) - x_morph = x_target.copy() - y_morph = np.exp(-0.5 * ((x_morph - r0) / sigma0) ** 2) - cfg = morph_default_config(smear=0.1, scale=1.1, stretch=0.1) # off init - morph_rv = morph(x_morph, y_morph, x_target, y_target, **cfg) - morphed_cfg = morph_rv["morphed_config"] - # verified they are morphable - x1, y1, x0, y0 = morph_rv["morph_chain"].xyallout - assert np.allclose(x0, x1) - assert np.allclose(y0, y1, atol=1e-3) # numerical error -> 1e-4 - # verify morphed param - assert np.allclose(smear, morphed_cfg["smear"], atol=1e-1) - - -def test_squeeze_with_morph_func(): - squeeze_init = {"a0": 0, "a1": -0.001, "a2": -0.0001, "a3": 0.0001} - x_morph = np.linspace(0, 10, 101) - y_morph = 2 * np.sin( - x_morph + x_morph * 0.01 + 0.0001 * x_morph**2 + 0.001 * x_morph**3 - ) - expected_squeeze = {"a0": 0, "a1": 0.01, "a2": 0.0001, "a3": 0.001} - expected_scale = 1 / 2 - x_target = np.linspace(0, 10, 101) - y_target = np.sin(x_target) - cfg = morph_default_config(scale=1.1, squeeze=squeeze_init) - morph_rv = morph(x_morph, y_morph, x_target, y_target, **cfg) - morphed_cfg = morph_rv["morphed_config"] - x_morph_out, y_morph_out, x_target_out, y_target_out = morph_rv[ - "morph_chain" - ].xyallout - assert np.allclose(x_morph_out, x_target_out) - assert np.allclose(y_morph_out, y_target_out, atol=1e-6) - assert np.allclose( - expected_squeeze["a0"], morphed_cfg["squeeze"]["a0"], atol=1e-6 - ) - assert np.allclose( - expected_squeeze["a1"], morphed_cfg["squeeze"]["a1"], atol=1e-6 - ) - assert np.allclose( - expected_squeeze["a2"], morphed_cfg["squeeze"]["a2"], atol=1e-6 - ) - assert np.allclose( - expected_squeeze["a3"], morphed_cfg["squeeze"]["a3"], atol=1e-6 - ) - assert np.allclose(expected_scale, morphed_cfg["scale"], atol=1e-6) - - -def test_funcy_with_morph_func(): - def linear_function(x, y, scale, offset): - return (scale * x) * y + offset - - x_morph = np.linspace(0, 10, 101) - y_morph = np.sin(x_morph) - x_target = x_morph.copy() - y_target = np.sin(x_target) * 2 * x_target + 0.4 - cfg = morph_default_config(funcy={"scale": 1.2, "offset": 0.1}) - cfg["funcy_function"] = linear_function - morph_rv = morph(x_morph, y_morph, x_target, y_target, **cfg) - morphed_cfg = morph_rv["morphed_config"] - x_morph_out, y_morph_out, x_target_out, y_target_out = morph_rv[ - "morph_chain" - ].xyallout - assert np.allclose(x_morph_out, x_target_out) - assert np.allclose(y_morph_out, y_target_out, atol=1e-6) - fitted_parameters = morphed_cfg["funcy"] - assert np.allclose(fitted_parameters["scale"], 2, atol=1e-6) - assert np.allclose(fitted_parameters["offset"], 0.4, atol=1e-6) diff --git a/tests/test_morphapp.py b/tests/test_morphapp.py deleted file mode 100644 index a414e932..00000000 --- a/tests/test_morphapp.py +++ /dev/null @@ -1,364 +0,0 @@ -#!/usr/bin/env python - -from pathlib import Path - -import numpy as np -import pytest - -from diffpy.morph.morphapp import ( - create_option_parser, - multiple_targets, - single_morph, -) - -thisfile = locals().get("__file__", "file.py") -tests_dir = Path(thisfile).parent.resolve() -testdata_dir = tests_dir.joinpath("testdata") -testsequence_dir = testdata_dir.joinpath("testsequence") - -nickel_PDF = testdata_dir.joinpath("nickel_ss0.01.cgr") -serial_JSON = testdata_dir.joinpath("testsequence_serialfile.json") - -testsaving_dir = testsequence_dir.joinpath("testsaving") -test_saving_succinct = testsaving_dir.joinpath("succinct") -test_saving_verbose = testsaving_dir.joinpath("verbose") -tssf = testdata_dir.joinpath("testsequence_serialfile.json") - - -class TestApp: - @pytest.fixture - def setup_parser(self): - self.parser = create_option_parser() - - @pytest.fixture - def setup_morphsequence(self): - self.parser = create_option_parser() - filenames = [ - "g_174K.gr", - "f_180K.gr", - "e_186K.gr", - "d_192K.gr", - "c_198K.gr", - "b_204K.gr", - "a_210K.gr", - ] - self.testfiles = [] - for filename in filenames: - self.testfiles.append(testsequence_dir.joinpath(filename)) - return - - def test_parser_numerical(self, setup_parser): - renamed_dests = {"slope": "baselineslope"} - - # Check values parsed correctly - n_names = [ - "--xmin", - "--xmax", - "--scale", - "--smear", - "--stretch", - "--slope", - "--qdamp", - ] - n_values = [ - "2.5", - "40", - "2.1", - "-0.8", - "0.0000005", - "-0.0000005", - ".00000003", - ] - n_names.extend( - [ - "--radius", - "--pradius", - "--iradius", - "--ipradius", - "--pmin", - "--pmax", - ] - ) - n_values.extend(["+0.5", "-0.2", "+.3", "-.1", "2.5", "40"]) - n_names.extend(["--lwidth", "--maglim", "--mag"]) - n_values.extend(["1.6", "50", "5"]) - n_total = len(n_names) - n_input = [] - for idx in range(n_total): - n_input.append(n_names[idx]) - n_input.append(n_values[idx]) - n_input.append("leftover") # One leftover - n_opts, n_args = self.parser.parse_args(n_input) - n_opts_dict = vars(n_opts) - for idx in range(n_total): - n_parsed_name = n_names[idx][2:] - n_parsed_val = n_opts_dict.get(n_parsed_name) - if n_parsed_val is None: - assert ( - n_parsed_name in renamed_dests - ) # Ensure .get() failed due to destination renaming - n_parsed_name = renamed_dests.get(n_parsed_name) - n_parsed_val = n_opts_dict.get(n_parsed_name) - assert isinstance(n_parsed_val, float) # Check if value is a float - assert n_parsed_val == float( - n_values[idx] - ) # Check correct value parsed - assert len(n_args) == 1 # Check one leftover - - def test_parser_errors(self, capsys, setup_parser): - # ###Basic tests for any variety of morphing### - - # Ensure only two pargs given for morphing - (opts, pargs) = self.parser.parse_args(["toofewfiles"]) - with pytest.raises(TypeError) as excinfo: - single_morph(self.parser, opts, pargs, stdout_flag=False) - assert "You must supply MORPHFILE and TARGETFILE." in str( - excinfo.value - ) - with pytest.raises(TypeError) as excinfo: - multiple_targets(self.parser, opts, pargs, stdout_flag=False) - assert "You must supply a FILE and DIRECTORY." in str(excinfo.value) - (opts, pargs) = self.parser.parse_args(["too", "many", "files"]) - with pytest.raises(TypeError) as excinfo: - single_morph(self.parser, opts, pargs, stdout_flag=False) - assert ( - "Too many arguments. Make sure you only supply MORPHFILE and " - "TARGETFILE." in str(excinfo.value) - ) - with pytest.raises(TypeError) as excinfo: - multiple_targets(self.parser, opts, pargs, stdout_flag=False) - assert ( - "Too many arguments. You must only supply a FILE and a DIRECTORY." - in str(excinfo.value) - ) - - # Make sure xmax greater than xmin - (opts, pargs) = self.parser.parse_args( - [f"{nickel_PDF}", f"{nickel_PDF}", "--xmin", "10", "--xmax", "1"] - ) - with pytest.raises(ValueError) as excinfo: - single_morph(self.parser, opts, pargs, stdout_flag=False) - assert "xmin must be less than xmax" in str(excinfo.value) - - # ###Tests exclusive to multiple morphs### - # Make sure we save to a directory that exists - # (user must create the directory if non-existing) - (opts, pargs) = self.parser.parse_args( - [ - f"{nickel_PDF}", - f"{nickel_PDF}", - "-s", - "/nonexisting_directory/no_way_this_exists/nonexisting_path", - ] - ) - with pytest.raises(FileNotFoundError) as excinfo: - single_morph(self.parser, opts, pargs, stdout_flag=False) - assert "Unable to save to designated location." in str(excinfo.value) - with pytest.raises(NotADirectoryError) as excinfo: - multiple_targets(self.parser, opts, pargs, stdout_flag=False) - assert "is not a directory." in str(excinfo.value) - - # Ensure first parg is a FILE and second parg is a DIRECTORY - (opts, pargs) = self.parser.parse_args( - [f"{nickel_PDF}", f"{nickel_PDF}"] - ) - with pytest.raises(NotADirectoryError) as excinfo: - multiple_targets(self.parser, opts, pargs, stdout_flag=False) - (opts, pargs) = self.parser.parse_args( - [f"{testsequence_dir}", f"{testsequence_dir}"] - ) - assert "is not a directory." in str(excinfo.value) - with pytest.raises(FileNotFoundError) as excinfo: - multiple_targets(self.parser, opts, pargs, stdout_flag=False) - assert "is not a file." in str(excinfo.value) - - # Try sorting by non-existing field - (opts, pargs) = self.parser.parse_args( - [f"{nickel_PDF}", f"{testsequence_dir}", "--sort-by", "fake_field"] - ) - with pytest.raises(KeyError) as excinfo: - multiple_targets(self.parser, opts, pargs, stdout_flag=False) - assert "The requested field is missing from a file header." in str( - excinfo.value - ) - (opts, pargs) = self.parser.parse_args( - [ - f"{nickel_PDF}", - f"{testsequence_dir}", - "--sort-by", - "fake_field", - "--serial-file", - f"{serial_JSON}", - ] - ) - with pytest.raises(KeyError) as excinfo: - multiple_targets(self.parser, opts, pargs, stdout_flag=False) - assert ( - "The requested field was not found in the metadata file." - in str(excinfo.value) - ) - - # Try plotting an unknown parameter - (opts, pargs) = self.parser.parse_args( - [ - f"{nickel_PDF}", - f"{testsequence_dir}", - "--plot-parameter", - "unknown", - ] - ) - with pytest.raises(KeyError) as excinfo: - multiple_targets(self.parser, opts, pargs, stdout_flag=False) - assert "Cannot find specified plot parameter. No plot shown." in str( - excinfo.value - ) - - # Try plotting an unrefined parameter - (opts, pargs) = self.parser.parse_args( - [ - f"{nickel_PDF}", - f"{testsequence_dir}", - "--plot-parameter", - "stretch", - ] - ) - with pytest.raises(ValueError) as excinfo: - multiple_targets(self.parser, opts, pargs, stdout_flag=False) - assert ( - "The plot parameter is missing values for at " - "least one morph and target pair. " - "No plot shown." in str(excinfo.value) - ) - - # Pass a non-float list to squeeze - (opts, pargs) = self.parser.parse_args( - [ - f"{nickel_PDF}", - f"{nickel_PDF}", - "--squeeze", - "1,a,0", - ] - ) - with pytest.raises(ValueError) as excinfo: - single_morph(self.parser, opts, pargs, stdout_flag=False) - assert "a could not be converted to float." in str(excinfo.value) - - def test_morphsequence(self, setup_morphsequence): - # Parse arguments sorting by field - (opts, pargs) = self.parser.parse_args( - [ - "--scale", - "1", - "--stretch", - "0", - "-n", - "--sort-by", - "temperature", - ] - ) - - # Run multiple single morphs - single_results = {} - morph_file = self.testfiles[0] - for target_file in self.testfiles[1:]: - pargs = [morph_file, target_file] - # store in same format of dictionary as multiple_targets - single_results.update( - { - target_file.name: single_morph( - self.parser, opts, pargs, stdout_flag=False - ) - } - ) - pargs = [morph_file, testsequence_dir] - - # Run a morph sequence - sequence_results = multiple_targets( - self.parser, opts, pargs, stdout_flag=False - ) - - # Compare results - assert sequence_results == single_results - - # Check using a serial file produces the same result - s_file = tssf.resolve().as_posix() - (opts, pargs) = self.parser.parse_args( - [ - "--scale", - "1", - "--stretch", - "0", - "-n", - "--sort-by", - "temperature", - "--serial-file", - s_file, - ] - ) - pargs = [morph_file, testsequence_dir] - s_sequence_results = multiple_targets( - self.parser, opts, pargs, stdout_flag=False - ) - assert s_sequence_results == sequence_results - - def test_morphsmear(self, setup_parser, tmp_path): - def gaussian(x, mu, sigma): - return np.exp(-((x - mu) ** 2) / (2 * sigma**2)) / ( - sigma * np.sqrt(2 * np.pi) - ) - - # Generate the test files - x_grid = np.linspace(1, 101, 1001) - # Gaussian with STD 3 (morph) - g2 = gaussian(x_grid, 51, 3) - mf = tmp_path / "morph.txt" - with open(mf, "w") as f: - np.savetxt(f, np.array([x_grid, g2]).T) - # Gaussian with STD 5 (target) - g3 = gaussian(x_grid, 51, 5) - tf = tmp_path / "target.txt" - with open(tf, "w") as f: - np.savetxt(f, np.array([x_grid, g3]).T) - # Gaussian with STD 3 and baseline slope -0.5 (PDF morph) - g2_bl = gaussian(x_grid, 51, 3) / x_grid - 0.5 * x_grid - pmf = tmp_path / "pdf_morph.txt" - with open(pmf, "w") as f: - np.savetxt(f, np.array([x_grid, g2_bl]).T) - # Gaussian with STD 5 with baseline slope -0.5 (PDF target) - g3_bl = gaussian(x_grid, 51, 5) / x_grid - 0.5 * x_grid - ptf = tmp_path / "pdf_target.txt" - with open(ptf, "w") as f: - np.savetxt(f, np.array([x_grid, g3_bl]).T) - - # No PDF smear (should not activate baseline slope) - (opts, _) = self.parser.parse_args( - [ - "--smear", - "1", - "-n", - ] - ) - pargs = [mf, tf] - smear_results = single_morph( - self.parser, opts, pargs, stdout_flag=False - ) - # Variances add, and 3^2+4^2=5^2 - assert pytest.approx(abs(smear_results["smear"])) == 4.0 - assert pytest.approx(smear_results["Rw"]) == 0.0 - - # PDF-specific smear (should activate baseline slope) - (opts, _) = self.parser.parse_args( - [ - "--smear", - "100", - "--smear-pdf", - "1", - "-n", - ] - ) - pargs = [pmf, ptf] - pdf_smear_results = single_morph( - self.parser, opts, pargs, stdout_flag=False - ) - assert pytest.approx(abs(pdf_smear_results["smear"])) == 4.0 - assert pytest.approx(pdf_smear_results["Rw"]) == 0.0 diff --git a/tests/test_morphchain.py b/tests/test_morphchain.py deleted file mode 100644 index 004b5f2b..00000000 --- a/tests/test_morphchain.py +++ /dev/null @@ -1,55 +0,0 @@ -#!/usr/bin/env python - - -import os - -import numpy -import pytest - -from diffpy.morph.morphs.morphchain import MorphChain -from diffpy.morph.morphs.morphrgrid import MorphRGrid -from diffpy.morph.morphs.morphscale import MorphScale - -# useful variables -thisfile = locals().get("__file__", "file.py") -tests_dir = os.path.dirname(os.path.abspath(thisfile)) -# testdata_dir = os.path.join(tests_dir, 'testdata') - - -class TestMorphChain: - @pytest.fixture - def setup(self): - self.x_morph = numpy.arange(0.01, 5, 0.01) - self.y_morph = numpy.ones_like(self.x_morph) - self.x_target = numpy.arange(0.01, 5, 0.01) - self.y_target = 3 * numpy.ones_like(self.x_target) - - return - - def test_morph(self, setup): - """Check MorphChain.morph()""" - # Define the morphs - config = { - "xmin": 1, - "xmax": 6, - "xstep": 0.1, - "scale": 3.0, - } - - mgrid = MorphRGrid() - mscale = MorphScale() - chain = MorphChain(config, mgrid, mscale) - - x_morph, y_morph, x_target, y_target = chain( - self.x_morph, self.y_morph, self.x_target, self.y_target - ) - - assert (x_morph == x_target).all() - pytest.approx(x_morph[0], 1.0) - pytest.approx(x_morph[-1], 4.9) - pytest.approx(x_morph[1] - x_morph[0], 0.1) - pytest.approx(x_morph[0], mgrid.xmin) - pytest.approx(x_morph[-1], mgrid.xmax - mgrid.xstep) - pytest.approx(x_morph[1] - x_morph[0], mgrid.xstep) - assert numpy.allclose(y_morph, y_target) - return diff --git a/tests/test_morphfuncx.py b/tests/test_morphfuncx.py deleted file mode 100644 index 48444db6..00000000 --- a/tests/test_morphfuncx.py +++ /dev/null @@ -1,68 +0,0 @@ -import numpy as np -import pytest - -from diffpy.morph.morphs.morphfuncx import MorphFuncx - - -def x_exponential_function(x, y, x_amplitude, x_rate): - return x_amplitude * np.exp(x_rate * x) - - -def x_linear_function(x, y, x_slope, x_intercept): - return x_slope * x + x_intercept - - -def x_cubic_function(x, y, x_amplitude, x_shift): - return x_amplitude * (x - x_shift) ** 3 - - -def x_arctan_function(x, y, x_amplitude, x_frequency): - return x_amplitude * np.arctan(x_frequency * x) - - -funcx_test_suite = [ - ( - x_exponential_function, - {"x_amplitude": 2, "x_rate": 5}, - lambda x, y: 2 * np.exp(5 * x), - ), - ( - x_linear_function, - {"x_slope": 5, "x_intercept": 0.1}, - lambda x, y: 5 * x + 0.1, - ), - ( - x_cubic_function, - {"x_amplitude": 2, "x_shift": 5}, - lambda x, y: 2 * (x - 5) ** 3, - ), - ( - x_arctan_function, - {"x_amplitude": 4, "x_frequency": 2}, - lambda x, y: 4 * np.arctan(2 * x), - ), -] - - -@pytest.mark.parametrize( - "function, parameters, expected_function", - funcx_test_suite, -) -def test_funcy(function, parameters, expected_function): - x_morph = np.linspace(0, 10, 101) - y_morph = np.sin(x_morph) - x_target = x_morph.copy() - y_target = y_morph.copy() - x_morph_expected = expected_function(x_morph, y_morph) - y_morph_expected = y_morph - morph = MorphFuncx() - morph.funcx_function = function - morph.funcx = parameters - x_morph_actual, y_morph_actual, x_target_actual, y_target_actual = ( - morph.morph(x_morph, y_morph, x_target, y_target) - ) - - assert np.allclose(y_morph_actual, y_morph_expected) - assert np.allclose(x_morph_actual, x_morph_expected) - assert np.allclose(x_target_actual, x_target) - assert np.allclose(y_target_actual, y_target) diff --git a/tests/test_morphfuncxy.py b/tests/test_morphfuncxy.py deleted file mode 100644 index 1de86874..00000000 --- a/tests/test_morphfuncxy.py +++ /dev/null @@ -1,71 +0,0 @@ -import numpy as np -import pytest - -from diffpy.morph.morphs.morphfuncxy import MorphFuncxy - -from .test_morphfuncx import funcx_test_suite -from .test_morphfuncy import funcy_test_suite - -funcxy_test_suite = [] -for entry_y in funcy_test_suite: - for entry_x in funcx_test_suite: - funcxy_test_suite.append( - ( - entry_x[0], - entry_y[0], - entry_x[1], - entry_y[1], - entry_x[2], - entry_y[2], - ) - ) - - -# FIXME: -@pytest.mark.parametrize( - "funcx_func, funcy_func, funcx_params, funcy_params, " - "funcx_lambda, funcy_lambda", - funcxy_test_suite, -) -def test_funcy( - funcx_func, - funcy_func, - funcx_params, - funcy_params, - funcx_lambda, - funcy_lambda, -): - x_morph = np.linspace(0, 10, 101) - y_morph = np.sin(x_morph) - x_target = x_morph.copy() - y_target = y_morph.copy() - x_morph_expected = funcx_lambda(x_morph, y_morph) - y_morph_expected = funcy_lambda(x_morph, y_morph) - - funcxy_params = {} - funcxy_params.update(funcx_params) - funcxy_params.update(funcy_params) - - def funcxy_func(x, y, **funcxy_params): - funcx_params = {} - funcy_params = {} - for param in funcxy_params.keys(): - if param[:2] == "x_": - funcx_params.update({param: funcxy_params[param]}) - elif param[:2] == "y_": - funcy_params.update({param: funcxy_params[param]}) - return funcx_func(x, y, **funcx_params), funcy_func( - x, y, **funcy_params - ) - - morph = MorphFuncxy() - morph.funcxy_function = funcxy_func - morph.funcxy = funcxy_params - x_morph_actual, y_morph_actual, x_target_actual, y_target_actual = ( - morph.morph(x_morph, y_morph, x_target, y_target) - ) - - assert np.allclose(y_morph_actual, y_morph_expected) - assert np.allclose(x_morph_actual, x_morph_expected) - assert np.allclose(x_target_actual, x_target) - assert np.allclose(y_target_actual, y_target) diff --git a/tests/test_morphfuncy.py b/tests/test_morphfuncy.py deleted file mode 100644 index a7753260..00000000 --- a/tests/test_morphfuncy.py +++ /dev/null @@ -1,77 +0,0 @@ -import numpy as np -import pytest - -from diffpy.morph.morphs.morphfuncy import MorphFuncy - - -def y_sine_function(x, y, y_amplitude, y_frequency): - return y_amplitude * np.sin(y_frequency * x) * y - - -def y_exponential_decay_function(x, y, y_amplitude, y_decay_rate): - return y_amplitude * np.exp(-y_decay_rate * x) * y - - -def y_gaussian_function(x, y, y_amplitude, y_mean, y_sigma): - return y_amplitude * np.exp(-((x - y_mean) ** 2) / (2 * y_sigma**2)) * y - - -def y_polynomial_function(x, y, y_a, y_b, y_c): - return (y_a * x**2 + y_b * x + y_c) * y - - -def y_logarithmic_function(x, y, y_scale): - return y_scale * np.log(1 + x) * y - - -funcy_test_suite = [ - ( - y_sine_function, - {"y_amplitude": 2, "y_frequency": 5}, - lambda x, y: 2 * np.sin(5 * x) * y, - ), - ( - y_exponential_decay_function, - {"y_amplitude": 5, "y_decay_rate": 0.1}, - lambda x, y: 5 * np.exp(-0.1 * x) * y, - ), - ( - y_gaussian_function, - {"y_amplitude": 1, "y_mean": 5, "y_sigma": 1}, - lambda x, y: np.exp(-((x - 5) ** 2) / (2 * 1**2)) * y, - ), - ( - y_polynomial_function, - {"y_a": 1, "y_b": 2, "y_c": 0}, - lambda x, y: (x**2 + 2 * x) * y, - ), - ( - y_logarithmic_function, - {"y_scale": 0.5}, - lambda x, y: 0.5 * np.log(1 + x) * y, - ), -] - - -@pytest.mark.parametrize( - "function, parameters, expected_function", - funcy_test_suite, -) -def test_funcy(function, parameters, expected_function): - x_morph = np.linspace(0, 10, 101) - y_morph = np.sin(x_morph) - x_target = x_morph.copy() - y_target = y_morph.copy() - x_morph_expected = x_morph - y_morph_expected = expected_function(x_morph, y_morph) - morph = MorphFuncy() - morph.funcy_function = function - morph.funcy = parameters - x_morph_actual, y_morph_actual, x_target_actual, y_target_actual = ( - morph.morph(x_morph, y_morph, x_target, y_target) - ) - - assert np.allclose(y_morph_actual, y_morph_expected) - assert np.allclose(x_morph_actual, x_morph_expected) - assert np.allclose(x_target_actual, x_target) - assert np.allclose(y_target_actual, y_target) diff --git a/tests/test_morphio.py b/tests/test_morphio.py deleted file mode 100644 index 2eed0135..00000000 --- a/tests/test_morphio.py +++ /dev/null @@ -1,301 +0,0 @@ -#!/usr/bin/env python - -from pathlib import Path - -import numpy as np -import pytest - -from diffpy.morph.morphapp import ( - create_option_parser, - multiple_targets, - single_morph, -) -from diffpy.morph.morphpy import morph_arrays -from diffpy.utils.parsers.loaddata import loadData - -# Support Python 2 -try: - from future_builtins import filter, zip -except ImportError: - pass - -thisfile = locals().get("__file__", "file.py") -tests_dir = Path(thisfile).parent.resolve() -testdata_dir = tests_dir.joinpath("testdata") -testsequence_dir = testdata_dir.joinpath("testsequence") - -testsaving_dir = testsequence_dir.joinpath("testsaving") -test_saving_succinct = testsaving_dir.joinpath("succinct") -test_saving_verbose = testsaving_dir.joinpath("verbose") -tssf = testdata_dir.joinpath("testsequence_serialfile.json") - - -# Ignore PATH data when comparing files -def ignore_path(line): - # Lines containing FILE PATH data begin with '# from ' - if "# from " in line: - return False - # Lines containing DIRECTORY PATH data begin with '# with ' - if "# with " in line: - return False - return True - - -def isfloat(s): - """True if s is convertible to float.""" - try: - float(s) - return True - except ValueError: - pass - return False - - -def are_files_same(file1, file2): - """Assert that two files have (approximately) the same numerical - values.""" - for f1_row, f2_row in zip(file1, file2): - f1_arr = f1_row.split() - f2_arr = f2_row.split() - assert len(f1_arr) == len(f2_arr) - for idx, _ in enumerate(f1_arr): - if isfloat(f1_arr[idx]) and isfloat(f2_arr[idx]): - assert np.isclose(float(f1_arr[idx]), float(f2_arr[idx])) - else: - assert f1_arr[idx] == f2_arr[idx] - - -def are_diffs_right(file1, file2, diff_file): - """Assert that diff_file ordinate data is approximately file1 - ordinate data minus file2 ordinate data.""" - f1_data = loadData(file1) - f2_data = loadData(file2) - diff_data = loadData(diff_file) - - xmin = max(min(f1_data[:, 0]), min(f1_data[:, 1])) - xmax = min(max(f2_data[:, 0]), max(f2_data[:, 1])) - xnumsteps = max( - len(f1_data[:, 0][(xmin <= f1_data[:, 0]) & (f1_data[:, 0] <= xmax)]), - len(f2_data[:, 0][(xmin <= f2_data[:, 0]) & (f2_data[:, 0] <= xmax)]), - ) - - share_grid = np.linspace(xmin, xmax, xnumsteps) - f1_interp = np.interp(share_grid, f1_data[:, 0], f1_data[:, 1]) - f2_interp = np.interp(share_grid, f2_data[:, 0], f2_data[:, 1]) - diff_interp = np.interp(share_grid, diff_data[:, 0], diff_data[:, 1]) - - for idx, diff in enumerate(diff_interp): - assert np.isclose(f1_interp[idx] - f2_interp[idx], diff) - - -class TestApp: - @pytest.fixture - def setup(self): - self.parser = create_option_parser() - filenames = [ - "g_174K.gr", - "f_180K.gr", - "e_186K.gr", - "d_192K.gr", - "c_198K.gr", - "b_204K.gr", - "a_210K.gr", - ] - self.testfiles = [] - for filename in filenames: - self.testfiles.append(testsequence_dir.joinpath(filename)) - return - - def test_morph_outputs(self, setup, tmp_path): - morph_file = self.testfiles[0] - target_file = self.testfiles[-1] - - # Save multiple succinct morphs - tmp_succinct = tmp_path.joinpath("succinct") - tmp_succinct_name = tmp_succinct.resolve().as_posix() - - (opts, pargs) = self.parser.parse_args( - [ - "--multiple-targets", - "--sort-by", - "temperature", - "-s", - tmp_succinct_name, - "-n", - "--save-names-file", - tssf, - ] - ) - pargs = [morph_file, testsequence_dir] - multiple_targets(self.parser, opts, pargs, stdout_flag=False) - - # Save a single succinct morph - ssm = tmp_succinct.joinpath("single_succinct_morph.cgr") - ssm_name = ssm.resolve().as_posix() - (opts, pargs) = self.parser.parse_args(["-s", ssm_name, "-n"]) - pargs = [morph_file, target_file] - single_morph(self.parser, opts, pargs, stdout_flag=False) - - # Check the saved files are the same for succinct - common = [] - for item in tmp_succinct.glob("**/*.*"): - if item.is_file(): - common.append(item.relative_to(tmp_succinct).as_posix()) - for file in common: - with open(tmp_succinct.joinpath(file)) as gf: - with open(test_saving_succinct.joinpath(file)) as tf: - actual = filter(ignore_path, gf) - expected = filter(ignore_path, tf) - are_files_same(actual, expected) - - # Save multiple verbose morphs - tmp_verbose = tmp_path.joinpath("verbose") - tmp_verbose_name = tmp_verbose.resolve().as_posix() - - (opts, pargs) = self.parser.parse_args( - [ - "--multiple-targets", - "--sort-by", - "temperature", - "-s", - tmp_verbose_name, - "-n", - "--save-names-file", - tssf, - "--verbose", - ] - ) - pargs = [morph_file, testsequence_dir] - multiple_targets(self.parser, opts, pargs, stdout_flag=False) - - # Save a single verbose morph - svm = tmp_verbose.joinpath("single_verbose_morph.cgr") - svm_name = svm.resolve().as_posix() - (opts, pargs) = self.parser.parse_args( - ["-s", svm_name, "-n", "--verbose"] - ) - pargs = [morph_file, target_file] - single_morph(self.parser, opts, pargs, stdout_flag=False) - - # Check the saved files are the same for verbose - common = [] - for item in tmp_verbose.glob("**/*.*"): - if item.is_file(): - common.append(item.relative_to(tmp_verbose).as_posix()) - for file in common: - with open(tmp_verbose.joinpath(file)) as gf: - with open(test_saving_verbose.joinpath(file)) as tf: - actual = filter(ignore_path, gf) - expected = filter(ignore_path, tf) - are_files_same(actual, expected) - - # Similar format as test_morph_outputs - def test_morph_diff_outputs(self, setup, tmp_path): - morph_file = self.testfiles[0] - target_file = self.testfiles[-1] - - # Save multiple diff morphs - tmp_diff = tmp_path.joinpath("diff") - tmp_diff_name = tmp_diff.resolve().as_posix() - - (opts, pargs) = self.parser.parse_args( - [ - "--multiple-targets", - "--sort-by", - "temperature", - "-s", - tmp_diff_name, - "-n", - "--save-names-file", - tssf, - "--diff", - ] - ) - pargs = [morph_file, testsequence_dir] - multiple_targets(self.parser, opts, pargs, stdout_flag=False) - - # Save a single diff morph - diff_name = "single_diff_morph.cgr" - diff_file = tmp_diff.joinpath(diff_name) - df_name = diff_file.resolve().as_posix() - (opts, pargs) = self.parser.parse_args(["-s", df_name, "-n", "--diff"]) - pargs = [morph_file, target_file] - single_morph(self.parser, opts, pargs, stdout_flag=False) - - # Check that the saved diff matches the morph minus target - # Morphs are saved in testdata/testsequence/testsaving/succinct - # Targets are stored in testdata/testsequence - - # Single morph diff - morphed_file = test_saving_succinct / diff_name.replace( - "diff", "succinct" - ) - are_diffs_right(morphed_file, target_file, diff_file) - - # Multiple morphs diff - diff_files = list((tmp_diff / "Morphs").iterdir()) - morphed_files = list((test_saving_succinct / "Morphs").iterdir()) - target_files = self.testfiles[1:] - diff_files.sort() - morphed_files.sort() - target_files.sort() - for idx, diff_file in enumerate(diff_files): - are_diffs_right(morphed_files[idx], target_files[idx], diff_file) - - def test_morphsqueeze_outputs(self, setup, tmp_path): - # The file squeeze_morph has a squeeze and stretch applied - morph_file = testdata_dir / "squeeze_morph.cgr" - target_file = testdata_dir / "squeeze_target.cgr" - sqr = tmp_path / "squeeze_morph_result.cgr" - sqr_name = sqr.resolve().as_posix() - # Note that stretch and hshift should not be considered - (opts, _) = self.parser.parse_args( - [ - "--scale", - "2", - "--squeeze", - # Ignore duplicate commas and trailing commas - # Handle spaces and non-spaces - "0,, ,-0.001, -0.0001,0.0001,", - "--stretch", - "1", - "--hshift", - "1", - "-s", - sqr_name, - "-n", - "--verbose", - ] - ) - pargs = [morph_file, target_file] - single_morph(self.parser, opts, pargs, stdout_flag=False) - - # Check squeeze morph generates the correct output - with open(sqr) as mf: - with open(target_file) as tf: - actual = filter(ignore_path, mf) - expected = filter(ignore_path, tf) - are_files_same(actual, expected) - - def test_morphfuncy_outputs(self, tmp_path): - def quadratic(x, y, a0, a1, a2): - return a0 + a1 * x + a2 * y**2 - - r = np.linspace(0, 10, 101) - gr = np.linspace(0, 10, 101) - - morph_arrays( - np.array([r, gr]).T, - np.array([r, quadratic(r, gr, 1, 2, 3)]).T, - squeeze=[0, 0, 0], - funcy=(quadratic, {"a0": 1.0, "a1": 2.0, "a2": 3.0}), - apply=True, - save=tmp_path / "funcy_target.cgr", - verbose=True, - ) - - with open(testdata_dir.joinpath("funcy_target.cgr")) as tf: - with open(tmp_path.joinpath("funcy_target.cgr")) as gf: - actual = filter(ignore_path, gf) - expected = filter(ignore_path, tf) - are_files_same(actual, expected) diff --git a/tests/test_morphpdftordf.py b/tests/test_morphpdftordf.py deleted file mode 100644 index af42625e..00000000 --- a/tests/test_morphpdftordf.py +++ /dev/null @@ -1,45 +0,0 @@ -#!/usr/bin/env python - - -import os - -import numpy -import pytest - -from diffpy.morph.morph_helpers.transformpdftordf import TransformXtalPDFtoRDF - -# useful variables -thisfile = locals().get("__file__", "file.py") -tests_dir = os.path.dirname(os.path.abspath(thisfile)) -# testdata_dir = os.path.join(tests_dir, 'testdata') - - -class TestTransformXtalPDFtoRDF: - @pytest.fixture - def setup(self): - self.x_morph = numpy.arange(0.01, 5, 0.01) - self.y_morph = ( - numpy.exp(-0.5 * (self.x_morph - 1.0) ** 2) / self.x_morph - - self.x_morph - ) - self.x_target = numpy.arange(0.01, 5, 0.01) - self.y_target = ( - numpy.exp(-0.5 * (self.x_morph - 2.0) ** 2) / self.x_morph - - self.x_morph - ) - return - - def test_transform(self, setup): - """Check TransformXtalPDFtoRDF.morph()""" - config = {"baselineslope": -1.0} - transform = TransformXtalPDFtoRDF(config) - - x_morph, y_morph, x_target, y_target = transform( - self.x_morph, self.y_morph, self.x_target, self.y_target - ) - - rdf1 = numpy.exp(-0.5 * (x_morph - 1.0) ** 2) - rdf2 = numpy.exp(-0.5 * (x_target - 2.0) ** 2) - assert numpy.allclose(rdf1, y_morph) - assert numpy.allclose(rdf2, y_target) - return diff --git a/tests/test_morphpy.py b/tests/test_morphpy.py deleted file mode 100644 index 9ffc9589..00000000 --- a/tests/test_morphpy.py +++ /dev/null @@ -1,364 +0,0 @@ -#!/usr/bin/env python - -from pathlib import Path - -import numpy as np -import pytest - -from diffpy.morph.morphapp import create_option_parser, single_morph -from diffpy.morph.morphpy import __get_morph_opts__, morph, morph_arrays -from diffpy.morph.tools import getRw - -thisfile = locals().get("__file__", "file.py") -tests_dir = Path(thisfile).parent.resolve() -testdata_dir = tests_dir.joinpath("testdata") -testsequence_dir = testdata_dir.joinpath("testsequence") - -nickel_PDF = testdata_dir.joinpath("nickel_ss0.01.cgr") -serial_JSON = testdata_dir.joinpath("testsequence_serialfile.json") - -testsaving_dir = testsequence_dir.joinpath("testsaving") -test_saving_succinct = testsaving_dir.joinpath("succinct") -test_saving_verbose = testsaving_dir.joinpath("verbose") -tssf = testdata_dir.joinpath("testsequence_serialfile.json") - - -class TestMorphpy: - @pytest.fixture - def setup_morph(self): - self.parser = create_option_parser() - filenames = [ - "g_174K.gr", - "f_180K.gr", - "e_186K.gr", - "d_192K.gr", - "c_198K.gr", - "b_204K.gr", - "a_210K.gr", - ] - self.testfiles = [] - self.morphapp_results = {} - - # Parse arguments sorting by field - (opts, pargs) = self.parser.parse_args( - [ - "--scale", - "1", - "--stretch", - "0", - "-n", - "--sort-by", - "temperature", - ] - ) - for filename in filenames: - self.testfiles.append(testsequence_dir.joinpath(filename)) - - # Run multiple single morphs - morph_file = self.testfiles[0] - for target_file in self.testfiles[1:]: - pargs = [morph_file, target_file] - # store in same format of dictionary as multiple_targets - self.morphapp_results.update( - { - target_file.name: single_morph( - self.parser, opts, pargs, stdout_flag=False - ) - } - ) - return - - def test_morph_opts(self, setup_morph): - kwargs = { - "verbose": False, - "pearson": False, - "addpearson": False, - "apply": False, - "reverse": False, - "get_diff": False, - "multiple_morphs": False, - "multiple_targets": False, - } - kwargs_copy = kwargs.copy() - opts, _ = __get_morph_opts__( - self.parser, scale=1, stretch=0, smear=0, plot=False, **kwargs_copy - ) - # Special set true/false operations should be removed - # when their input value is False - for opt in kwargs: - if opt == "apply": - assert getattr(opts, "refine") - else: - assert getattr(opts, opt) is None or not getattr(opts, opt) - - kwargs = { - "verbose": True, - "pearson": True, - "addpearson": True, - "apply": True, - "reverse": True, - "get_diff": True, - "multiple_morphs": True, - "multiple_targets": True, - } - kwargs_copy = kwargs.copy() - opts, _ = __get_morph_opts__( - self.parser, scale=1, stretch=0, smear=0, plot=False, **kwargs_copy - ) - for opt in kwargs: - if opt == "apply": - assert not getattr(opts, "refine") - # These options are not enabled in morphpy - elif opt == "multiple_morphs" or opt == "multiple_targets": - assert getattr(opts, opt) is None or not getattr(opts, opt) - # Special set true/false operations should NOT be removed - # when their input value is True - else: - assert getattr(opts, opt) - - # Check that morphs can be set as None - kwargs = { - "hshift": None, - "vshift": None, - "squeeze": None, - "funcx": None, - "funcy": None, - "funcxy": None, - "verbose": None, - "addpearson": None, - "apply": None, - "exclude": None, - "reverse": None, - "get_diff": None, - "multiple_morphs": None, - "multiple_targets": None, - } - kwargs_copy = kwargs.copy() - opts, pymorphs = __get_morph_opts__( - self.parser, - scale=1, - stretch=0, - smear=0, - plot=False, - **kwargs_copy, - ) - for opt in kwargs: - try: - assert not getattr(opts, opt) - except AttributeError: - pass - - def test_morph(self, setup_morph): - morph_results = {} - morph_file = self.testfiles[0] - for target_file in self.testfiles[1:]: - mr, grm = morph( - morph_file, - target_file, - scale=1, - stretch=0, - sort_by="temperature", - ) - _, grt = morph(target_file, target_file) - morph_results.update({target_file.name: mr}) - - class Chain: - xyallout = grm[:, 0], grm[:, 1], grt[:, 0], grt[:, 1] - - chain = Chain() - rw = getRw(chain) - del chain - assert np.allclose( - [rw], [self.morphapp_results[target_file.name]["Rw"]] - ) - # Check values in dictionaries are approximately equal - for file in morph_results.keys(): - morph_params = morph_results[file] - morphapp_params = self.morphapp_results[file] - for key in morph_params.keys(): - assert morph_params[key] == pytest.approx( - morphapp_params[key], abs=1e-08 - ) - - def test_exclude(self, setup_morph): - morph_file = self.testfiles[0] - target_file = self.testfiles[-1] - morph_info, _ = morph( - morph_file, - target_file, - scale=1, - stretch=0, - exclude=["scale", "stretch"], - sort_by="temperature", - ) - - # Nothing should be refined - assert pytest.approx(morph_info["scale"]) == 1 - assert pytest.approx(morph_info["stretch"]) == 0 - - morph_info, _ = morph( - morph_file, - target_file, - scale=1, - stretch=0, - exclude=["scale"], - sort_by="temperature", - ) - - # Stretch only should be refined - assert pytest.approx(morph_info["scale"]) == 1 - assert pytest.approx(morph_info["stretch"]) != 0 - - morph_info, _ = morph( - morph_file, - target_file, - scale=1, - stretch=0, - exclude=["stretch"], - sort_by="temperature", - ) - - # Scale only should be refined - assert pytest.approx(morph_info["scale"]) != 1 - assert pytest.approx(morph_info["stretch"]) == 0 - - def test_morphpy(self, setup_morph): - morph_results = {} - morph_file = self.testfiles[0] - for target_file in self.testfiles[1:]: - _, grm0 = morph(morph_file, morph_file) - _, grt = morph(target_file, target_file) - mr, grm = morph_arrays( - grm0, grt, scale=1, stretch=0, sort_by="temperature" - ) - morph_results.update({target_file.name: mr}) - - class Chain: - xyallout = grm[:, 0], grm[:, 1], grt[:, 0], grt[:, 1] - - chain = Chain() - rw = getRw(chain) - del chain - assert np.allclose( - [rw], [self.morphapp_results[target_file.name]["Rw"]] - ) - # Check values in dictionaries are approximately equal - for file in morph_results.keys(): - morph_params = morph_results[file] - morphapp_params = self.morphapp_results[file] - for key in morph_params.keys(): - assert morph_params[key] == pytest.approx( - morphapp_params[key], abs=1e-08 - ) - - def test_morphfuncy(self, setup_morph): - def gaussian(x, mu, sigma): - return np.exp(-((x - mu) ** 2) / (2 * sigma**2)) / ( - sigma * np.sqrt(2 * np.pi) - ) - - def gaussian_like_function(x, y, mu): - return gaussian((x + y) / 2, mu, 3) - - morph_r = np.linspace(0, 100, 1001) - morph_gr = np.linspace(0, 100, 1001) - - target_r = np.linspace(0, 100, 1001) - target_gr = 0.5 * gaussian(target_r, 50, 5) + 0.05 - - morph_info, _ = morph_arrays( - np.array([morph_r, morph_gr]).T, - np.array([target_r, target_gr]).T, - scale=1, - smear=3.75, - vshift=0.01, - funcy=(gaussian_like_function, {"mu": 47.5}), - tolerance=1e-12, - ) - - assert pytest.approx(morph_info["scale"]) == 0.5 - assert pytest.approx(morph_info["vshift"]) == 0.05 - assert pytest.approx(abs(morph_info["smear"])) == 4.0 - assert pytest.approx(morph_info["funcy"]["mu"]) == 50.0 - - # FIXME: - def test_morphfuncx(self, setup_morph): - def gaussian(x, mu, sigma): - return np.exp(-((x - mu) ** 2) / (2 * sigma**2)) / ( - sigma * np.sqrt(2 * np.pi) - ) - - def gaussian_like_function(x, y, mu): - return gaussian((x + y) / 2, mu, 3) - - morph_r = np.linspace(0, 100, 1001) - morph_gr = np.linspace(0, 100, 1001) - - target_r = np.linspace(0, 100, 1001) - target_gr = 0.5 * gaussian(target_r, 50, 5) + 0.05 - - morph_info, _ = morph_arrays( - np.array([morph_r, morph_gr]).T, - np.array([target_r, target_gr]).T, - scale=1, - smear=3.75, - vshift=0.01, - funcy=(gaussian_like_function, {"mu": 47.5}), - tolerance=1e-12, - ) - - assert pytest.approx(morph_info["scale"]) == 0.5 - assert pytest.approx(morph_info["vshift"]) == 0.05 - assert pytest.approx(abs(morph_info["smear"])) == 4.0 - assert pytest.approx(morph_info["funcy"]["mu"]) == 50.0 - - # FIXME: - def test_morphfuncxy(self, setup_morph): - def gaussian(x, mu, sigma): - return np.exp(-((x - mu) ** 2) / (2 * sigma**2)) / ( - sigma * np.sqrt(2 * np.pi) - ) - - def gaussian_like_function(x, y, mu): - return gaussian((x + y) / 2, mu, 3) - - morph_r = np.linspace(0, 100, 1001) - morph_gr = np.linspace(0, 100, 1001) - - target_r = np.linspace(0, 100, 1001) - target_gr = 0.5 * gaussian(target_r, 50, 5) + 0.05 - - morph_info, _ = morph_arrays( - np.array([morph_r, morph_gr]).T, - np.array([target_r, target_gr]).T, - scale=1, - smear=3.75, - vshift=0.01, - funcy=(gaussian_like_function, {"mu": 47.5}), - tolerance=1e-12, - ) - - assert pytest.approx(morph_info["scale"]) == 0.5 - assert pytest.approx(morph_info["vshift"]) == 0.05 - assert pytest.approx(abs(morph_info["smear"])) == 4.0 - assert pytest.approx(morph_info["funcy"]["mu"]) == 50.0 - - def test_morphpy_outputs(self, tmp_path): - r = np.linspace(0, 1, 11) - gr = np.linspace(0, 1, 11) - - def linear(x, y, s): - return s * (x + y) - - morph_info, _ = morph_arrays( - np.array([r, gr]).T, - np.array([r, gr]).T, - squeeze=[1, 2, 3, 4, 5], - funcy=(linear, {"s": 2.5}), - apply=True, - ) - - print(morph_info) - for i in range(5): - assert pytest.approx(morph_info["squeeze"][f"a{i}"]) == i + 1 - assert pytest.approx(morph_info["funcy"]["s"]) == 2.5 diff --git a/tests/test_morphrdftopdf.py b/tests/test_morphrdftopdf.py deleted file mode 100644 index 207b6c0d..00000000 --- a/tests/test_morphrdftopdf.py +++ /dev/null @@ -1,39 +0,0 @@ -#!/usr/bin/env python - - -import os - -import numpy -import pytest - -from diffpy.morph.morph_helpers.transformrdftopdf import TransformXtalRDFtoPDF - -# useful variables -thisfile = locals().get("__file__", "file.py") -tests_dir = os.path.dirname(os.path.abspath(thisfile)) -# testdata_dir = os.path.join(tests_dir, 'testdata') - - -class TestTransformXtalRDFtoPDF: - @pytest.fixture - def setup(self): - self.x_morph = numpy.arange(0.01, 5, 0.01) - self.y_morph = numpy.exp(-0.5 * (self.x_morph - 1.0) ** 2) - self.x_target = numpy.arange(0.01, 5, 0.01) - self.y_target = numpy.exp(-0.5 * (self.x_morph - 2.0) ** 2) - return - - def test_transform(self, setup): - """Check TransformXtalRDFtoPDF.morph()""" - config = {"baselineslope": -1.0} - transform = TransformXtalRDFtoPDF(config) - - x_morph, y_morph, x_target, y_target = transform( - self.x_morph, self.y_morph, self.x_target, self.y_target - ) - - rdf1 = numpy.exp(-0.5 * (x_morph - 1.0) ** 2) / x_morph - x_morph - rdf2 = numpy.exp(-0.5 * (x_target - 2.0) ** 2) / x_target - x_target - assert numpy.allclose(rdf1, y_morph) - assert numpy.allclose(rdf2, y_target) - return diff --git a/tests/test_morphresolution.py b/tests/test_morphresolution.py deleted file mode 100644 index c0d57ed0..00000000 --- a/tests/test_morphresolution.py +++ /dev/null @@ -1,37 +0,0 @@ -#!/usr/bin/env python - - -import os - -import numpy -import pytest - -from diffpy.morph.morphs.morphresolution import MorphResolutionDamping - -# useful variables -thisfile = locals().get("__file__", "file.py") -tests_dir = os.path.dirname(os.path.abspath(thisfile)) -testdata_dir = os.path.join(tests_dir, "testdata") - - -class TestMorphScale: - @pytest.fixture - def setup(self): - morph_file = os.path.join(testdata_dir, "ni_qmax25.cgr") - self.x_morph, self.y_morph = numpy.loadtxt(morph_file, unpack=True) - target_file = os.path.join(testdata_dir, "ni_qmax25_qdamp0.01.cgr") - self.x_target, self.y_target = numpy.loadtxt(target_file, unpack=True) - return - - def test_morph(self, setup): - """Check MorphScale.morph()""" - config = {"qdamp": 0.01} - morph = MorphResolutionDamping(config) - - x_morph, y_morph, x_target, y_target = morph( - self.x_morph, self.y_morph, self.x_target, self.y_target - ) - - assert numpy.allclose(self.y_target, y_target) - assert numpy.allclose(y_morph, y_target) - return diff --git a/tests/test_morphrgrid.py b/tests/test_morphrgrid.py deleted file mode 100644 index 8d85a2c2..00000000 --- a/tests/test_morphrgrid.py +++ /dev/null @@ -1,106 +0,0 @@ -#!/usr/bin/env python - - -import os - -import numpy -import pytest - -from diffpy.morph.morphs.morphrgrid import MorphRGrid - -# useful variables -thisfile = locals().get("__file__", "file.py") -tests_dir = os.path.dirname(os.path.abspath(thisfile)) -# testdata_dir = os.path.join(tests_dir, 'testdata') - - -############################################################################## -class TestMorphRGrid: - @pytest.fixture - def setup(self): - self.x_morph = numpy.arange(0, 10, 0.01) - self.y_morph = self.x_morph.copy() - self.x_target = numpy.arange(1, 5, 0.01) - self.y_target = self.x_target**2 - return - - def _runTests(self, xyallout, morph): - x_morph, y_morph, x_target, y_target = xyallout - assert (x_morph == x_target).all() - pytest.approx(x_morph[0], morph.xmin) - pytest.approx(x_morph[-1], morph.xmax - morph.xstep) - pytest.approx(x_morph[1] - x_morph[0], morph.xstep) - pytest.approx(len(y_morph), len(y_target)) - return - - def testRangeInBounds(self, setup): - """Selected range is within input bounds.""" - - config = { - "xmin": 1.0, - "xmax": 2.0, - "xstep": 0.1, - } - morph = MorphRGrid(config) - xyallout = morph( - self.x_morph, self.y_morph, self.x_target, self.y_target - ) - pytest.approx(config["xmin"], morph.xmin) - pytest.approx(config["xmax"], morph.xmax) - pytest.approx(config["xstep"], morph.xstep) - self._runTests(xyallout, morph) - return - - def testxmaxOut(self, setup): - """Selected xmax is outside of input bounds.""" - - config = { - "xmin": 1.0, - "xmax": 15.0, - "xstep": 0.1, - } - morph = MorphRGrid(config) - xyallout = morph( - self.x_morph, self.y_morph, self.x_target, self.y_target - ) - pytest.approx(config["xmin"], morph.xmin) - pytest.approx(5, morph.xmax) - pytest.approx(config["xstep"], morph.xstep) - self._runTests(xyallout, morph) - return - - def testxminOut(self, setup): - """Selected xmin is outside of input bounds.""" - - config = { - "xmin": 0.0, - "xmax": 2.0, - "xstep": 0.01, - } - morph = MorphRGrid(config) - xyallout = morph( - self.x_morph, self.y_morph, self.x_target, self.y_target - ) - pytest.approx(1.0, morph.xmin) - pytest.approx(config["xmax"], morph.xmax) - pytest.approx(config["xstep"], morph.xstep) - self._runTests(xyallout, morph) - return - - def testxstepOut(self, setup): - """Selected xstep is outside of input bounds.""" - - config = { - "xmin": 1.0, - "xmax": 2.0, - "xstep": 0.001, - } - morph = MorphRGrid(config) - xyallout = morph( - self.x_morph, self.y_morph, self.x_target, self.y_target - ) - pytest.approx(config["xmin"], morph.xmin) - pytest.approx(config["xmax"], morph.xmax) - pytest.approx(0.01, morph.xstep) - self._runTests(xyallout, morph) - return diff --git a/tests/test_morphscale.py b/tests/test_morphscale.py deleted file mode 100644 index e52159f8..00000000 --- a/tests/test_morphscale.py +++ /dev/null @@ -1,37 +0,0 @@ -#!/usr/bin/env python - - -import os - -import numpy -import pytest - -from diffpy.morph.morphs.morphscale import MorphScale - -# useful variables -thisfile = locals().get("__file__", "file.py") -tests_dir = os.path.dirname(os.path.abspath(thisfile)) -# testdata_dir = os.path.join(tests_dir, 'testdata') - - -class TestMorphScale: - @pytest.fixture - def setup(self): - self.x_morph = numpy.arange(0.01, 5, 0.01) - self.y_morph = numpy.ones_like(self.x_morph) - self.x_target = numpy.arange(0.01, 5, 0.01) - self.y_target = 3 * numpy.ones_like(self.x_target) - return - - def test_morph(self, setup): - """Check MorphScale.morph()""" - config = {"scale": 2.0} - morph = MorphScale(config) - - x_morph, y_morph, x_target, y_target = morph( - self.x_morph, self.y_morph, self.x_target, self.y_target - ) - - assert numpy.allclose(2 * self.y_morph, y_morph) - assert numpy.allclose(self.y_target, y_target) - return diff --git a/tests/test_morphshape.py b/tests/test_morphshape.py deleted file mode 100644 index 6e309d11..00000000 --- a/tests/test_morphshape.py +++ /dev/null @@ -1,127 +0,0 @@ -#!/usr/bin/env python - - -import os - -import numpy -import pytest - -from diffpy.morph.morphs.morphishape import MorphISpheroid -from diffpy.morph.morphs.morphshape import MorphSphere, MorphSpheroid - -# FIXME: add MorphISphere test - -# useful variables -thisfile = locals().get("__file__", "file.py") -tests_dir = os.path.dirname(os.path.abspath(thisfile)) -testdata_dir = os.path.join(tests_dir, "testdata") - - -class TestMorphSphere: - @pytest.fixture - def setup(self): - morph_file = os.path.join(testdata_dir, "ni_qmax25.cgr") - self.x_morph, self.y_morph = numpy.loadtxt(morph_file, unpack=True) - target_file = os.path.join(testdata_dir, "ni_qmax25_psize35.cgr") - self.x_target, self.y_target = numpy.loadtxt(target_file, unpack=True) - return - - def test_morph(self, setup): - """Check MorphSphere.morph()""" - config = {"radius": 17.5} - morph = MorphSphere(config) - - x_morph, y_morph, x_target, y_target = morph( - self.x_morph, self.y_morph, self.x_target, self.y_target - ) - - assert numpy.allclose(self.y_target, y_target) - assert numpy.allclose(y_morph, y_target) - return - - -# End of class TestMorphSphere - - -class TestMorphSpheroid: - # Common configs for testing MorphSpheroid and MorphISpheroid - config_sphere = {"radius": 17.5, "pradius": 17.5} - config_oblate = {"radius": 17.5, "pradius": 5.0} - config_prolate = {"radius": 5.0, "pradius": 17.5} - spheroid_configs = [config_sphere, config_oblate, config_prolate] - iconfig_sphere = {"iradius": 17.5, "ipradius": 17.5} - iconfig_oblate = {"iradius": 17.5, "ipradius": 5.0} - iconfig_prolate = {"iradius": 5.0, "ipradius": 17.5} - ispheroid_configs = [iconfig_sphere, iconfig_oblate, iconfig_prolate] - - # Files used for testing - flag_inverse = ( - 0 # Indicates whether we are testing MorphSpheroid or MorphISpheroid - ) - testfiles = [ - ["ni_qmax25.cgr", "ni_qmax25_psize35.cgr"], # Sphere - ["ni_qmax25.cgr", "ni_qmax25_e17.5_p5.0.cgr"], # Oblate spheroid - ["ni_qmax25.cgr", "ni_qmax25_e5.0_p17.5.cgr"], # Prolate spheroid - ] - testfile = [] # Initialize testfile array - - def reset(self): - if len(self.testfile) == 0: - # Ignore first init - return - morph_file = os.path.join( - testdata_dir, self.testfile[0 - self.flag_inverse] - ) - self.x_morph, self.y_morph = numpy.loadtxt(morph_file, unpack=True) - target_file = os.path.join( - testdata_dir, self.testfile[1 - self.flag_inverse] - ) - self.x_target, self.y_target = numpy.loadtxt(target_file, unpack=True) - return - - def test_morph(self): - """Check MorphSpheroid.morph() and MorphISpheroid.morph()""" - - for idx in range(len(self.testfiles)): - self.testfile = self.testfiles[idx] - - # Test MorphSpheroid.morph() - self.flag_inverse = 0 - self.reset() - self.shape_test_helper(self.spheroid_configs[idx]) - - # Test MorphISpheroid.morph() - self.flag_inverse = 1 - self.reset() - self.ishape_test_helper(self.ispheroid_configs[idx]) - return - - def shape_test_helper(self, config): - morph = MorphSpheroid(config) - - x_morph, y_morph, x_target, y_target = morph( - self.x_morph, self.y_morph, self.x_target, self.y_target - ) - - assert numpy.allclose(self.y_target, y_target) - assert numpy.allclose(y_morph, y_target) - return - - def ishape_test_helper(self, config): - morph = MorphISpheroid(config) - - x_morph, y_morph, x_target, y_target = morph( - self.x_morph, self.y_morph, self.x_target, self.y_target - ) - - assert numpy.allclose(self.y_target, y_target) - - psize = 2 * max(config["iradius"], config["ipradius"]) - for idx in range(len(x_morph)): - if x_morph[idx] < psize: # Within the particle - assert numpy.isclose(y_morph[idx], y_target[idx]) - elif x_morph[idx] == psize: - pass # FIXME: determine behavior at boundary - else: # Outside the particle morph should be zero - assert y_morph[idx] == 0 - return diff --git a/tests/test_morphshift.py b/tests/test_morphshift.py deleted file mode 100644 index 28b2d1bf..00000000 --- a/tests/test_morphshift.py +++ /dev/null @@ -1,140 +0,0 @@ -#!/usr/bin/env python - - -import os - -import numpy -import pytest - -import diffpy.morph.morphpy as morphpy -from diffpy.morph.morphapp import create_option_parser, single_morph -from diffpy.morph.morphs.morphshift import MorphShift -from tests.helper import create_morph_data_file - -# useful variables -thisfile = locals().get("__file__", "file.py") -tests_dir = os.path.dirname(os.path.abspath(thisfile)) -# testdata_dir = os.path.join(tests_dir, 'testdata') - - -class TestMorphShift: - @pytest.fixture - def setup(self): - self.hshift = 2.0 - self.vshift = 3.0 - - # Original dataset goes from 0.1 to 5.0 - self.x_morph = numpy.arange(0.01, 5 + self.hshift, 0.01) - self.y_morph = numpy.arange(0.01, 5 + self.hshift, 0.01) - - # New dataset is moved to the right by 2.0 and upward by 3.0 - self.x_target = numpy.arange(0.01 + self.hshift, 5 + self.hshift, 0.01) - self.y_target = numpy.arange(0.01 + self.vshift, 5 + self.vshift, 0.01) - return - - def test_morph(self, setup): - """Check MorphScale.morph()""" - config = {"hshift": self.hshift, "vshift": self.vshift} - morph = MorphShift(config) - - x_morph, y_morph, x_target, y_target = morph( - self.x_morph, self.y_morph, self.x_target, self.y_target - ) - - # Only care about the shifted data past the shift - # Everything to left of shift is outside our input data domain - assert numpy.allclose(y_morph[x_morph > self.hshift], y_target) - assert numpy.allclose(self.x_target, x_target) - assert numpy.allclose(self.y_target, y_target) - return - - -@pytest.mark.parametrize( - "hshift, wmsg_gen", - [ - # extrapolate below - ( - 0.01, - lambda x: ( - "Warning: points with grid value below " - f"{x[0]} are extrapolated." - ), - ), - # extrapolate above - ( - -0.01, - lambda x: ( - "Warning: points with grid value above " - f"{x[1]} are extrapolated." - ), - ), - ], -) -def test_morphshift_extrapolate(user_filesystem, capsys, hshift, wmsg_gen): - x_morph = numpy.linspace(0, 10, 101) - y_morph = numpy.sin(x_morph) - x_target = x_morph.copy() - y_target = y_morph.copy() - with pytest.warns() as w: - morphpy.morph_arrays( - numpy.array([x_morph, y_morph]).T, - numpy.array([x_target, y_target]).T, - hshift=hshift, - apply=True, - ) - assert len(w) == 1 - assert w[0].category is UserWarning - actual_wmsg = str(w[0].message) - expected_wmsg = wmsg_gen([min(x_morph), max(x_morph)]) - assert actual_wmsg == expected_wmsg - - # CLI test - morph_file, target_file = create_morph_data_file( - user_filesystem / "cwd_dir", x_morph, y_morph, x_target, y_target - ) - - parser = create_option_parser() - (opts, pargs) = parser.parse_args( - [ - f"--hshift={hshift}", - f"{morph_file.as_posix()}", - f"{target_file.as_posix()}", - "--apply", - "-n", - ] - ) - with pytest.warns(UserWarning, match=expected_wmsg): - single_morph(parser, opts, pargs, stdout_flag=False) - - -def test_morphshift_no_warning(user_filesystem): - # Apply a shift with no extrapolation - # There should be no warning or errors produced - x_morph = numpy.linspace(0, 10, 101) - y_morph = numpy.sin(x_morph) - x_target = x_morph.copy() - y_target = y_morph.copy() - morphpy.morph_arrays( - numpy.array([x_morph, y_morph]).T, - numpy.array([x_target, y_target]).T, - hshift=0, - apply=True, - ) - - # CLI test - morph_file, target_file = create_morph_data_file( - user_filesystem / "cwd_dir", x_morph, y_morph, x_target, y_target - ) - - parser = create_option_parser() - (opts, pargs) = parser.parse_args( - [ - "--scale=1", - "--hshift=0", - f"{morph_file.as_posix()}", - f"{target_file.as_posix()}", - "--apply", - "-n", - ] - ) - single_morph(parser, opts, pargs, stdout_flag=False) diff --git a/tests/test_morphsmear.py b/tests/test_morphsmear.py deleted file mode 100644 index b05d237d..00000000 --- a/tests/test_morphsmear.py +++ /dev/null @@ -1,48 +0,0 @@ -#!/usr/bin/env python - - -import os - -import numpy -import pytest - -from diffpy.morph.morphs.morphsmear import MorphSmear - -# useful variables -thisfile = locals().get("__file__", "file.py") -tests_dir = os.path.dirname(os.path.abspath(thisfile)) -# testdata_dir = os.path.join(tests_dir, 'testdata') - - -class TestMorphSmear: - @pytest.fixture - def setup(self): - self.smear = 0.1 - self.r0 = 7 * numpy.pi / 22.0 * 2 - self.x_morph = numpy.arange(0.01, 5, 0.01) - self.y_morph = numpy.exp( - -0.5 * ((self.x_morph - self.r0) / self.smear) ** 2 - ) - self.x_target = self.x_morph.copy() - self.y_target = self.x_target.copy() - return - - def test_morph(self, setup): - """Check MorphSmear.morph()""" - morph = MorphSmear() - morph.smear = 0.15 - - x_morph, y_morph, x_target, y_target = morph( - self.x_morph, self.y_morph, self.x_target, self.y_target - ) - - # Target should be unchanged - assert numpy.allclose(self.y_target, y_target) - - # Compare to broadened Gaussian - sigbroad = (self.smear**2 + morph.smear**2) ** 0.5 - ysmear = numpy.exp(-0.5 * ((self.x_morph - self.r0) / sigbroad) ** 2) - ysmear *= self.smear / sigbroad - - assert numpy.allclose(ysmear, y_morph) - return diff --git a/tests/test_morphsqueeze.py b/tests/test_morphsqueeze.py deleted file mode 100644 index 90de2a6c..00000000 --- a/tests/test_morphsqueeze.py +++ /dev/null @@ -1,357 +0,0 @@ -import numpy as np -import pytest -from numpy.polynomial import Polynomial - -import diffpy.morph.morphpy as morphpy -from diffpy.morph.morphapp import create_option_parser, single_morph -from diffpy.morph.morphs.morphsqueeze import MorphSqueeze -from tests.helper import create_morph_data_file - -squeeze_coeffs_dic = [ - # The order of coefficients is {a0, a1, a2, ..., an} - # Negative cubic squeeze coefficients - {"a0": -0.01, "a1": -0.0005, "a2": -0.0005, "a3": -1e-6}, - # Positive cubic squeeze coefficients - {"a0": 0.2, "a1": 0.01, "a2": 0.001, "a3": 0.0001}, - # Positive and negative cubic squeeze coefficients - {"a0": 0.2, "a1": -0.01, "a2": 0.002, "a3": -0.0001}, - # Quadratic squeeze coefficients - {"a0": -0.2, "a1": 0.005, "a2": -0.0004}, - # Linear squeeze coefficients - {"a0": 0.1, "a1": 0.3}, - # 4th order squeeze coefficients - {"a0": 0.2, "a1": -0.01, "a2": 0.001, "a3": -0.001, "a4": 0.0001}, - # Zeros and non-zeros, the full polynomial is applied - {"a0": 0, "a1": 0.03, "a2": 0, "a3": -0.0001}, - # Testing zeros, expect no squeezing - {"a0": 0, "a1": 0, "a2": 0, "a3": 0, "a4": 0, "a5": 0}, -] -morph_target_grids = [ - # UCs from issue 181: https://github.com/diffpy/diffpy.morph/issues/181 - # UC2: Same range and same grid density - (np.linspace(0, 10, 101), np.linspace(0, 10, 101)), - # UC4: Target range wider than morph, same grid density - (np.linspace(0, 10, 101), np.linspace(-2, 20, 221)), - # UC6: Target range wider than morph, target grid density finer than morph - (np.linspace(0, 10, 101), np.linspace(-2, 20, 421)), - # UC8: Target range wider than morph, morph grid density finer than target - (np.linspace(0, 10, 401), np.linspace(-2, 20, 200)), - # UC10: Morph range starts and ends earlier than target, same grid density - (np.linspace(-2, 10, 121), np.linspace(0, 20, 201)), - # UC12: Morph range wider than target, same grid density - (np.linspace(-2, 20, 201), np.linspace(0, 10, 101)), -] - - -@pytest.mark.parametrize("x_morph, x_target", morph_target_grids) -@pytest.mark.parametrize("squeeze_coeffs", squeeze_coeffs_dic) -def test_morphsqueeze(x_morph, x_target, squeeze_coeffs): - y_target = np.sin(x_target) - y_morph = np.sin(x_morph) - # expected output - y_morph_expected = y_morph - x_morph_expected = x_morph - x_target_expected = x_target - y_target_expected = y_target - # actual output - # turn the coefficients into a list for passing to Polynomial - # the morphsqueeze function itself requires a dictionary - coeffs = [squeeze_coeffs[f"a{i}"] for i in range(len(squeeze_coeffs))] - squeeze_polynomial = Polynomial(coeffs) - x_squeezed = x_morph + squeeze_polynomial(x_morph) - y_morph = np.sin(x_squeezed) - morph = MorphSqueeze() - morph.squeeze = squeeze_coeffs - x_morph_actual, y_morph_actual, x_target_actual, y_target_actual = morph( - x_morph, y_morph, x_target, y_target - ) - - extrap_low = np.where(x_morph < min(x_squeezed))[0] - extrap_high = np.where(x_morph > max(x_squeezed))[0] - extrap_index_low_expected = extrap_low[-1] if extrap_low.size else 0 - extrap_index_high_expected = extrap_high[0] if extrap_high.size else -1 - - extrapolation_info = morph.extrapolation_info - extrap_index_low_actual = extrapolation_info["extrap_index_low"] - extrap_index_high_actual = extrapolation_info["extrap_index_high"] - - assert np.allclose( - y_morph_actual[ - extrap_index_low_expected + 1 : extrap_index_high_expected - ], - y_morph_expected[ - extrap_index_low_expected + 1 : extrap_index_high_expected - ], - atol=1e-6, - ) - assert np.allclose( - y_morph_actual[:extrap_index_low_expected], - y_morph_expected[:extrap_index_low_expected], - atol=1e-3, - ) - assert np.allclose( - y_morph_actual[extrap_index_high_expected:], - y_morph_expected[extrap_index_high_expected:], - atol=1e-3, - ) - assert np.allclose(x_morph_actual, x_morph_expected) - assert np.allclose(x_target_actual, x_target_expected) - assert np.allclose(y_target_actual, y_target_expected) - assert extrap_index_low_actual == extrap_index_low_expected - assert extrap_index_high_actual == extrap_index_high_expected - - -@pytest.mark.parametrize( - "squeeze_coeffs, wmsg_gen", - [ - # extrapolate below - ( - {"a0": 0.01}, - lambda x: ( - "Warning: points with grid value below " - f"{x[0]} are extrapolated." - ), - ), - # extrapolate above - ( - {"a0": -0.01}, - lambda x: ( - "Warning: points with grid value above " - f"{x[1]} are extrapolated." - ), - ), - # extrapolate below and above - ( - {"a0": 0.01, "a1": -0.002}, - lambda x: ( - "Warning: points with grid value below " - f"{x[0]} and above {x[1]} are " - "extrapolated." - ), - ), - ], -) -def test_morphsqueeze_extrapolate(user_filesystem, squeeze_coeffs, wmsg_gen): - x_morph = np.linspace(0, 10, 101) - y_morph = np.sin(x_morph) - x_target = x_morph.copy() - y_target = y_morph.copy() - morph = MorphSqueeze() - morph.squeeze = squeeze_coeffs - coeffs = [squeeze_coeffs[f"a{i}"] for i in range(len(squeeze_coeffs))] - squeeze_polynomial = Polynomial(coeffs) - x_squeezed = x_morph + squeeze_polynomial(x_morph) - with pytest.warns() as warning: - morphpy.morph_arrays( - np.array([x_morph, y_morph]).T, - np.array([x_target, y_target]).T, - squeeze=coeffs, - apply=True, - ) - assert len(warning) >= 1 - expected_wmsg = wmsg_gen([min(x_squeezed), max(x_squeezed)]) - message_found = False - for w in warning: - actual_wmsg = str(w.message) - if actual_wmsg == expected_wmsg: - if w.category is UserWarning: - message_found = True - break - assert message_found - - # CLI test - morph_file, target_file = create_morph_data_file( - user_filesystem / "cwd_dir", x_morph, y_morph, x_target, y_target - ) - - parser = create_option_parser() - (opts, pargs) = parser.parse_args( - [ - "--squeeze", - ",".join(map(str, coeffs)), - f"{morph_file.as_posix()}", - f"{target_file.as_posix()}", - "--apply", - "-n", - ] - ) - with pytest.warns(UserWarning, match=expected_wmsg): - single_morph(parser, opts, pargs, stdout_flag=False) - - -def test_morphsqueeze_no_warning(user_filesystem): - # Apply a squeeze with no extrapolation - # There should be no warning or errors produced - squeeze_coeffs = {"a0": 0, "a1": 0} - x_morph = np.linspace(0, 10, 101) - y_morph = np.sin(x_morph) - x_target = x_morph.copy() - y_target = y_morph.copy() - morph = MorphSqueeze() - morph.squeeze = squeeze_coeffs - coeffs = [squeeze_coeffs[f"a{i}"] for i in range(len(squeeze_coeffs))] - morphpy.morph_arrays( - np.array([x_morph, y_morph]).T, - np.array([x_target, y_target]).T, - squeeze=coeffs, - apply=True, - ) - - # CLI test - morph_file, target_file = create_morph_data_file( - user_filesystem / "cwd_dir", x_morph, y_morph, x_target, y_target - ) - - parser = create_option_parser() - (opts, pargs) = parser.parse_args( - [ - "--scale=1", - "--squeeze", - ",".join(map(str, coeffs)), - f"{morph_file.as_posix()}", - f"{target_file.as_posix()}", - "--apply", - "-n", - ] - ) - single_morph(parser, opts, pargs, stdout_flag=False) - - -def test_non_unique_grid(): - # Test giving morphsqueeze a non-unique grid - # Expect it to return a unique grid - squeeze_coeffs = {"a0": 0.01, "a1": 0.01, "a2": -0.1} - x_grid = np.linspace(0, 10, 101) - - coeffs = [squeeze_coeffs[f"a{i}"] for i in range(len(squeeze_coeffs))] - squeeze_polynomial = Polynomial(coeffs) - x_morph = x_grid + squeeze_polynomial(x_grid) - x_gradient = np.diff(x_morph) - x_gradient_sign = np.sign(x_gradient) - # non-strictly increasing means the gradient becomes 0 or negative - assert not np.all(x_gradient_sign > 0) - - x_target = np.linspace(min(x_morph), max(x_morph), len(x_morph)) - y_target = np.sin(x_target) - - y_morph = np.sin(x_morph) - # apply no squeeze, but the morph should sort the function - _, table = morphpy.morph_arrays( - np.array([x_morph, y_morph]).T, - np.array([x_target, y_target]).T, - squeeze=[0, 0, 0], - apply=True, - ) - x_refined, _ = table[:, 0], table[:, 1] - - # grid should be properly sorted - assert np.allclose(x_refined, x_target) - # note that the function itself may be distorted - - -@pytest.mark.parametrize( - "squeeze_coeffs, x_morph", - [ - # The following squeezes make the function non-monotonic. - # Expect code to work but issue the correct warning. - ([-1, -1, 2], np.linspace(-1, 1, 101)), - ( - [-1, -1, 0, 0, 2], - np.linspace(-1, 1, 101), - ), - ], -) -def test_squeeze_warnings(user_filesystem, squeeze_coeffs, x_morph): - # call in .py - x_target = x_morph - y_target = np.sin(x_target) - squeeze_polynomial = Polynomial(squeeze_coeffs) - x_squeezed = x_morph + squeeze_polynomial(x_morph) - y_morph = np.sin(x_squeezed) - morph = MorphSqueeze() - morph.squeeze = squeeze_coeffs - with pytest.warns() as warning: - morphpy.morph_arrays( - np.array([x_morph, y_morph]).T, - np.array([x_target, y_target]).T, - squeeze=squeeze_coeffs, - apply=True, - ) - assert len(warning) >= 1 - expected_wmsg = ( - "Warning: The squeeze morph has interpolated your morphed " - "function from a non-monotonically increasing grid. " - "\nThis may not be an issue, but please check for your " - "particular case. " - "\nTo avoid squeeze making your grid non-monotonic, " - "here are some suggested fixes: " - "\n(1) Please decrease the order of your polynomial and try again. " - "\n(2) If you are using initial guesses of all 0, please ensure " - "your objective function only requires a small polynomial " - "squeeze to match your reference. " - "(In other words, there is good agreement between the two " - "functions.) " - "\n(3) If you expect a large polynomial squeeze to be needed, " - "please ensure your initial parameters for the polynomial " - "morph result in good agreement between your reference and " - "objective functions. One way to obtain such parameters is to " - "first apply a --hshift and --stretch morph. " - "Then, use the hshift parameter for a0 and stretch parameter for a1." - ) - message_found = False - for w in warning: - actual_wmsg = str(w.message) - if expected_wmsg in actual_wmsg: - if w.category is UserWarning: - message_found = True - break - assert message_found - - # call in CLI - morph_file, target_file = create_morph_data_file( - user_filesystem / "cwd_dir", x_morph, y_morph, x_target, y_target - ) - parser = create_option_parser() - (opts, pargs) = parser.parse_args( - [ - "--squeeze", - ",".join(map(str, squeeze_coeffs)), - f"{morph_file.as_posix()}", - f"{target_file.as_posix()}", - "--apply", - "-n", - ] - ) - with pytest.warns(UserWarning) as warning: - single_morph(parser, opts, pargs, stdout_flag=False) - assert len(warning) >= 1 - message_found = False - for w in warning: - actual_wmsg = str(w.message) - if expected_wmsg in actual_wmsg: - message_found = True - assert message_found - - -@pytest.mark.parametrize( - "x_sampled", - [ - # Expected output: all repeated datapoints are removed - # Test one duplicate per number - np.array([0, 0, 1, 1, 2, 2, 3, 3]), - # Test more than one duplicates per number - np.array([0, 0, 0, 1, 1, 1, 1, 2, 2, 2, 2, 2]), - # Test with only one grid number - np.array([0, 0, 0, 0]), - # Test no duplicates - np.array([0, 1, 2, 3, 4]), - ], -) -def test_handle_duplicates(x_sampled): - morph = MorphSqueeze() - y_sampled = np.sin(x_sampled) - x_handled, y_handled = morph._handle_duplicates(x_sampled, y_sampled) - x_target = np.unique(x_sampled) - y_target = np.array([y_sampled[x_sampled == x].mean() for x in x_target]) - assert np.allclose(x_handled, x_target) - assert np.allclose(y_handled, y_target) diff --git a/tests/test_morphstretch.py b/tests/test_morphstretch.py deleted file mode 100644 index fb076204..00000000 --- a/tests/test_morphstretch.py +++ /dev/null @@ -1,166 +0,0 @@ -#!/usr/bin/env python - - -import os - -import numpy -import pytest - -import diffpy.morph.morphpy as morphpy -from diffpy.morph.morphapp import create_option_parser, single_morph -from diffpy.morph.morphs.morphstretch import MorphStretch -from tests.helper import create_morph_data_file - -# useful variables -thisfile = locals().get("__file__", "file.py") -tests_dir = os.path.dirname(os.path.abspath(thisfile)) -# testdata_dir = os.path.join(tests_dir, 'testdata') - - -class TestMorphStretch: - @pytest.fixture - def setup(self): - self.x_morph = numpy.arange(0.01, 5, 0.01) - # A step function between 2 and 3 - self.y_morph = heaviside(self.x_morph, 1, 2) - self.x_target = self.x_morph.copy() - self.y_target = self.x_target.copy() - return - - def test_morph(self, setup): - """Check MorphStretch.morph()""" - morph = MorphStretch() - - # Stretch by 50% - morph.stretch = 0.5 - x_morph, y_morph, x_target, y_target = morph( - self.x_morph, self.y_morph, self.x_target, self.y_target - ) - - # Target should be unchanged - assert numpy.allclose(self.y_target, y_target) - - # Compare to new function. Note that due to interpolation, there will - # be issues at the boundary of the step function. This will distort up - # to two points in the interpolated function, and those points should - # be off by at most 0.5. - newstep = heaviside(x_morph, 1.5, 3) - res = sum(numpy.fabs(newstep - y_morph)) - assert res < 1 - - # Stretch by -10% - morph.stretch = -0.1 - x_morph, y_morph, x_target, y_target = morph( - self.x_morph, self.y_morph, self.x_target, self.y_target - ) - - # Target should be unchanged - assert numpy.allclose(self.y_target, y_target) - - # Compare to new function. Note that due to interpolation, there will - # be issues at the boundary of the step function. This will distort up - # to two points in the interpolated function, and those points should - # be off by at most 0.5. - newstep = heaviside(x_morph, 0.9, 1.8) - res = sum(numpy.fabs(newstep - y_morph)) - assert res < 1 - return - - -def heaviside(x, lb, ub): - """The Heaviside function.""" - y = numpy.ones_like(x) - y[x < lb] = 0.0 - y[x > ub] = 0.0 - return y - - -@pytest.mark.parametrize( - "stretch, wmsg_gen", - [ - # extrapolate below - ( - 0.01, - lambda x: ( - "Warning: points with grid value below " - f"{x[0]} are extrapolated." - ), - ), - # extrapolate above - ( - -0.01, - lambda x: ( - "Warning: points with grid value above " - f"{x[1]} are extrapolated." - ), - ), - ], -) -def test_morphshift_extrapolate(user_filesystem, stretch, wmsg_gen): - x_morph = numpy.linspace(1, 10, 101) - y_morph = numpy.sin(x_morph) - x_target = x_morph.copy() - y_target = y_morph.copy() - with pytest.warns() as warning: - morphpy.morph_arrays( - numpy.array([x_morph, y_morph]).T, - numpy.array([x_target, y_target]).T, - stretch=stretch, - apply=True, - ) - assert len(warning) == 1 - assert warning[0].category is UserWarning - actual_wmsg = str(warning[0].message) - expected_wmsg = wmsg_gen([min(x_morph), max(x_morph)]) - assert actual_wmsg == expected_wmsg - - # CLI test - morph_file, target_file = create_morph_data_file( - user_filesystem / "cwd_dir", x_morph, y_morph, x_target, y_target - ) - - parser = create_option_parser() - (opts, pargs) = parser.parse_args( - [ - f"--stretch={stretch}", - f"{morph_file.as_posix()}", - f"{target_file.as_posix()}", - "--apply", - "-n", - ] - ) - with pytest.warns(UserWarning, match=expected_wmsg): - single_morph(parser, opts, pargs, stdout_flag=False) - - -def test_morphshift_no_warning(user_filesystem): - # Apply a stretch with no extrapolation - # There should be no warning or errors produced - x_morph = numpy.linspace(1, 10, 101) - y_morph = numpy.sin(x_morph) - x_target = x_morph.copy() - y_target = y_morph.copy() - morphpy.morph_arrays( - numpy.array([x_morph, y_morph]).T, - numpy.array([x_target, y_target]).T, - stretch=0, - apply=True, - ) - - # CLI test - morph_file, target_file = create_morph_data_file( - user_filesystem / "cwd_dir", x_morph, y_morph, x_target, y_target - ) - - parser = create_option_parser() - (opts, pargs) = parser.parse_args( - [ - "--scale=1", - "--stretch=0", - f"{morph_file.as_posix()}", - f"{target_file.as_posix()}", - "--apply", - "-n", - ] - ) - single_morph(parser, opts, pargs, stdout_flag=False) diff --git a/tests/test_pdfplot.py b/tests/test_pdfplot.py deleted file mode 100644 index 2b6d06af..00000000 --- a/tests/test_pdfplot.py +++ /dev/null @@ -1,26 +0,0 @@ -#!/usr/bin/env python - - -import matplotlib as mpl -import matplotlib.pyplot as plt -import numpy as np - -from diffpy.morph.morph_api import morph, morph_default_config, plot_morph -from tests.test_morphstretch import heaviside - - -# smoke test -def test_plot_morph(): - lb, ub = 1, 2 - x_target = np.arange(0.01, 5, 0.01) - y_target = heaviside(x_target, lb, ub) - # expand 30% - stretch = 0.3 - x_morph = x_target.copy() - y_morph = heaviside(x_target, lb * (1 + stretch), ub * (1 + stretch)) - cfg = morph_default_config(stretch=0.1) # off init - morph_rv = morph(x_morph, y_morph, x_target, y_target, verbose=True, **cfg) - chain = morph_rv["morph_chain"] - fig, ax = plt.subplots() - l_list = plot_morph(chain, ax) - assert all([isinstance(x, mpl.lines.Line2D) for x in l_list]) diff --git a/tests/test_refine.py b/tests/test_refine.py deleted file mode 100644 index fe9e9937..00000000 --- a/tests/test_refine.py +++ /dev/null @@ -1,290 +0,0 @@ -#!/usr/bin/env python - - -import os - -import numpy -import pytest - -from diffpy.morph.morph_helpers.transformpdftordf import TransformXtalPDFtoRDF -from diffpy.morph.morph_helpers.transformrdftopdf import TransformXtalRDFtoPDF -from diffpy.morph.morphapp import create_option_parser, single_morph -from diffpy.morph.morphs.morphchain import MorphChain -from diffpy.morph.morphs.morphfuncx import MorphFuncx -from diffpy.morph.morphs.morphrgrid import MorphRGrid -from diffpy.morph.morphs.morphscale import MorphScale -from diffpy.morph.morphs.morphsmear import MorphSmear -from diffpy.morph.morphs.morphstretch import MorphStretch -from diffpy.morph.refine import Refiner - -# useful variables -thisfile = locals().get("__file__", "file.py") -tests_dir = os.path.dirname(os.path.abspath(thisfile)) -testdata_dir = os.path.join(tests_dir, "testdata") - - -class TestRefine: - @pytest.fixture - def setup(self): - self.x_morph = numpy.arange(0.01, 5, 0.01) - self.y_morph = numpy.ones_like(self.x_morph) - self.x_target = numpy.arange(0.01, 5, 0.01) - self.y_target = 3 * numpy.ones_like(self.x_target) - return - - def test_refine_morph(self, setup): - """Refine a morph.""" - # Define the morphs - config = { - "scale": 1.0, - } - - mscale = MorphScale(config) - refiner = Refiner( - mscale, self.x_morph, self.y_morph, self.x_target, self.y_target - ) - refiner.refine() - - x_morph, y_morph, x_target, y_target = mscale.xyallout - - assert (x_morph == x_target).all() - assert numpy.allclose(y_morph, y_target) - assert pytest.approx(config["scale"]) == 3.0 - return - - def test_refine_chain(self, setup): - """Refine a chain.""" - # Give this some texture - self.y_morph[30:] = 5 - self.y_target[33:] = 15 - - # Define the morphs - config = {"scale": 1.0, "stretch": 0.0} - - mscale = MorphScale(config) - mstretch = MorphStretch(config) - chain = MorphChain(config, mscale, mstretch) - - refiner = Refiner( - chain, self.x_morph, self.y_morph, self.x_target, self.y_target - ) - res = refiner.refine() - - # Compare the morph to the target. Note that due to - # interpolation, there will be issues at the boundary of the step - # function. - x_morph, y_morph, x_target, y_target = chain.xyallout - err = 15.0 * 2 - res = sum(numpy.fabs(y_target - y_morph)) - assert res < err - assert pytest.approx(chain.scale, 0.01, 0.01) == 3.0 - assert pytest.approx(chain.stretch, 0.01, 0.01) == 0.1 - return - - def test_refine_tolerance(self, setup): - # Check that small tolerance gives good result - stol = 1e-16 - config = { - "scale": 1.0, - } - mscale = MorphScale(config) - refiner = Refiner( - mscale, - self.x_morph, - self.y_morph, - self.x_target, - self.y_target, - tolerance=stol, - ) - refiner.refine() - assert pytest.approx(config["scale"], stol, stol) == 3.0 - - # Check that larger tolerance does not give as good of result - ltol = 100 - config = { - "scale": 1.0, - } - mscale = MorphScale(config) - refiner = Refiner( - mscale, - self.x_morph, - self.y_morph, - self.x_target, - self.y_target, - tolerance=ltol, - ) - refiner.refine() - assert not pytest.approx(config["scale"], stol, stol) == 3.0 - return - - def test_refine_grid_change(self): - err = 1e-08 - - # First test what occurs when the grid overlap increases - # As we shift, the overlap number increases - # In this case, overlap goes from 41 -> 51 - exp_hshift = 1 - grid1 = numpy.linspace(0, 5, 51) - grid2 = numpy.linspace(0 + exp_hshift, 5 + exp_hshift, 51) - func1 = numpy.zeros(grid1.shape) - func1[(1 < grid1) & (grid1 < 4)] = 1 - func2 = numpy.zeros(grid2.shape) - func2[(1 + exp_hshift < grid2) & (grid2 < 4 + exp_hshift)] = 1 - - def shift(x, y, hshift): - return x + hshift - - config = { - "funcx_function": shift, - "funcx": {"hshift": 0}, - "xmin": 0, - "xmax": 7, - "xstep": 0.01, - } - - mfuncx = MorphFuncx(config) - mrgrid = MorphRGrid(config) - chain = MorphChain(config, mfuncx, mrgrid) - refiner = Refiner(chain, grid1, func1, grid2, func2) - refpars = ["funcx"] - res = refiner.refine(*refpars) - - assert res < err - - # Second test when the grid overlap decreases - # As we stretch, the grid spacing increases - # Thus, the overlap number decreases - # For this test, overlap goes from 12 -> 10 - grid1 = numpy.linspace(0, 4, 41) - grid2 = numpy.linspace(2, 4, 21) - func1 = numpy.zeros(grid1.shape) - func1[grid1 <= 2] = 1 - func1[2 < grid1] = 2 - func2 = numpy.zeros(grid2.shape) + 1 - - def stretch(x, y, stretch): - return x * (1 + stretch) - - config = { - "funcx_function": stretch, - "funcx": {"stretch": 0.7}, - "xmin": 0, - "xmax": 4, - "xstep": 0.01, - } - - mfuncx = MorphFuncx(config) - mrgrid = MorphRGrid(config) - chain = MorphChain(config, mfuncx, mrgrid) - refiner = Refiner(chain, grid1, func1, grid2, func2) - refpars = ["funcx"] - res = refiner.refine(*refpars) - - assert res < err - - def test_refine_grid_bad(self, user_filesystem, capsys): - grid = numpy.arange(2) - func = numpy.sin(grid) - grid1, func1, grid2, func2 = grid, func, grid, func - config = { - "stretch": 0.005, - "scale": 1.0, - "smear": 0, - } - chain = MorphChain(config) - refiner = Refiner(chain, grid1, func1, grid2, func2) - refpars = ["stretch", "scale", "smear"] - expected_error_message = ( - "\nNumber of parameters (currently 3) cannot " - "exceed the number of shared grid points " - "(currently 2). " - "Please reduce the number of morphing parameters or " - "provide new morphing and target functions with more " - "shared grid points." - ) - with pytest.raises( - ValueError, - ) as error: - refiner.refine(*refpars) - actual_error_message = str(error.value) - assert actual_error_message == expected_error_message - - # Test from command line - data_dir_path = user_filesystem / "cwd_dir" - morph_file = data_dir_path / "morph_data" - morph_data_text = [ - str(grid1[i]) + " " + str(func1[i]) for i in range(len(grid1)) - ] - morph_data_text = "\n".join(morph_data_text) - morph_file.write_text(morph_data_text) - target_file = data_dir_path / "target_data" - target_data_text = [ - str(grid2[i]) + " " + str(func2[i]) for i in range(len(grid2)) - ] - target_data_text = "\n".join(target_data_text) - target_file.write_text(target_data_text) - run_cmd = [] - for key, value in config.items(): - run_cmd.append(f"--{key}") - run_cmd.append(f"{value}") - run_cmd.extend([str(morph_file), str(target_file)]) - run_cmd.append("-n") - parser = create_option_parser() - (opts, pargs) = parser.parse_args(run_cmd) - with pytest.raises(ValueError) as excinfo: - single_morph(parser, opts, pargs, stdout_flag=False) - assert expected_error_message in str(excinfo.value) - - -# End of class TestRefine - - -class TestRefineUC: - @pytest.fixture - def setup(self): - morph_file = os.path.join(testdata_dir, "nickel_ss0.01.cgr") - self.x_morph, self.y_morph = numpy.loadtxt( - morph_file, unpack=True, skiprows=8 - ) - target_file = os.path.join(testdata_dir, "nickel_ss0.02_eps0.002.cgr") - self.x_target, self.y_target = numpy.loadtxt( - target_file, unpack=True, skiprows=8 - ) - self.y_target *= 1.5 - return - - def test_refine(self, setup): - config = { - "scale": 1.0, - "stretch": 0, - "smear": 0, - "baselineslope": -4 * numpy.pi * 0.0917132, - } - - # Note that scale must go first, since it does not commute with the - # PDF <--> RDF conversion. - chain = MorphChain(config) - chain.append(MorphScale()) - chain.append(MorphStretch()) - chain.append(TransformXtalPDFtoRDF()) - chain.append(MorphSmear()) - chain.append(TransformXtalRDFtoPDF()) - - refiner = Refiner( - chain, self.x_morph, self.y_morph, self.x_target, self.y_target - ) - - # Do this as two-stage fit. First refine amplitude parameters, and then - # position parameters. - refiner.refine("scale", "smear") - refiner.refine("scale", "stretch", "smear") - - x_morph, y_morph, x_target, y_target = chain.xyallout - # We want the fit good to 1%. We will disregard the last bit of the - # fit, since we know we have unavoidable edge effects there. - sel = x_morph < 9.5 - yrsel = y_target[sel] - diff = yrsel - y_morph[sel] - rw = (numpy.dot(diff, diff) / numpy.dot(yrsel, yrsel)) ** 0.5 - assert rw < 0.01 - return diff --git a/tests/test_tools.py b/tests/test_tools.py deleted file mode 100644 index ee4c00c9..00000000 --- a/tests/test_tools.py +++ /dev/null @@ -1,155 +0,0 @@ -#!/usr/bin/env python - -"""Unit tests for tools.py.""" - - -import os -from pathlib import Path - -import numpy -import pytest - -import diffpy.morph.tools as tools - -# useful variables -thisfile = locals().get("__file__", "file.py") -tests_dir = os.path.dirname(os.path.abspath(thisfile)) -testdata_dir = os.path.join(tests_dir, "testdata") -testsequence_dir = os.path.join(testdata_dir, "testsequence") - - -############################################################################## -class TestTools: - @pytest.fixture - def setup(self): - morph_file = os.path.join(testdata_dir, "nickel_ss0.01.cgr") - self.x_morph, self.y_morph = numpy.loadtxt(morph_file, unpack=True) - self.rho0 = 0.0917132 - return - - def test_estimateBaselineSlope(self, setup): - """Check estimateBaselineSlope() using calculated data.""" - slope = tools.estimateBaselineSlope(self.x_morph, self.y_morph) - slopecalc = -4 * numpy.pi * self.rho0 - assert numpy.allclose(slopecalc, slope, 1e-2) - return - - def test_estimateScale(self, setup): - """Check estimateScale() using calculated data.""" - import random - - x = random.random() - scale = tools.estimateScale(self.y_morph, x * self.y_morph) - assert x, scale - return - - def test_nn_value(self, setup): - import random - - # Values with 6 and 7 decimals (limit of assertAlmostEqual) - test_values = [10.0000001, 10.00000001, 0.9999999, 0.99999999] - - # Random values - for i in range(100): - test_values.append(random.uniform(0, 65535)) - - # Check positive and negative - for value in test_values: - pytest.approx(tools.nn_value(value, name=None), abs(value)) - pytest.approx(tools.nn_value(-value, name=None), abs(-value)) - - def test_field_sort(self, setup): - sequence_files = [file for file in Path(testsequence_dir).iterdir()] - to_remove = [] - for file in sequence_files: - if file.is_dir(): - to_remove.append(file) - for d in to_remove: - sequence_files.remove(d) - absolute_sf = [] - for file in sequence_files: - absolute_sf.append(Path(testsequence_dir) / file.name) - - # Fisher-Yates randomization - import random - - length = len(absolute_sf) - for i in range(length - 1, 0, -1): - j = random.randint(0, i) - absolute_sf[i], absolute_sf[j] = absolute_sf[j], absolute_sf[i] - - # Prepare and run through field_sort by temperature - path_sequence = [] - for file in absolute_sf: - path_sequence.append(Path(file).absolute()) - sorted_path_sequence, fvs = tools.field_sort( - path_sequence, "temperature", get_field_values=True - ) - sorted_sequence = [] - for path in sorted_path_sequence: - print(path) - sorted_sequence.append(path.name) - - # Temperature sort should produce same result as alphanumerical if - # leading character is removed - sequence_files.sort(key=lambda entry: entry.name[2:]) - assert [file.name for file in sequence_files] == sorted_sequence - - # Check temperatures are correct - assert fvs == [174, 180, 186, 192, 198, 204, 210] - - # Now reverse the sort - reversed_path_sequence = tools.field_sort( - path_sequence, "temperature", reverse=True - ) - reversed_sequence = [] - for path in reversed_path_sequence: - reversed_sequence.append(path.name) - - # Reversed sort should match alphanumerical sort - sequence_files.sort() - assert [file.name for file in sequence_files] == reversed_sequence - - # Check we get the same sequence when we load header information from - # a serial file - serial_file = os.path.join( - testdata_dir, "testsequence_serialfile.json" - ) - metadata_path_sequence = tools.field_sort( - path_sequence, "temperature", serfile=serial_file, reverse=True - ) - metadata_sequence = [] - for path in metadata_path_sequence: - metadata_sequence.append(path.name) - assert [file.name for file in sequence_files] == metadata_sequence - - # Check error thrown when field does not exist - with pytest.raises(KeyError): - tools.field_sort(path_sequence, "non_existing_field") - - def test_get_values_from_dictionary_collection(self): - # Four dictionaries - dict1 = {"target": "this"} - dict2 = {"target": "forms", "false": "this"} - dict3 = {"false target": "does", "target": "a"} - dict4 = {"target": "sentence", "target2": "not"} - - # Target sentence - target_list = ["this", "forms", "a", "sentence"] - - # Various iterable collections of dictionaries - # No sets since dictionaries are not hashable - d_type = {"d1": dict1, "d2": dict2, "d3": dict3, "d4": dict4} - l_type = [dict1, dict2, dict3, dict4] - t_type = (dict1, dict2, dict3, dict4) - npa_type = numpy.array(l_type) - all_types = [d_type, l_type, t_type, npa_type] - - # Check get_values_from_dictionary_collection output gives target - for collection_type in all_types: - assert ( - tools.get_values_from_dictionary_collection( - collection_type, target_key="target" - ) - == target_list - ) diff --git a/tests/test_version.py b/tests/test_version.py deleted file mode 100644 index 68915adc..00000000 --- a/tests/test_version.py +++ /dev/null @@ -1,10 +0,0 @@ -"""Unit tests for __version__.py.""" - -import diffpy.morph # noqa - - -def test_package_version(): - """Ensure the package version is defined and not set to the initial - placeholder.""" - assert hasattr(diffpy.morph, "__version__") - assert diffpy.morph.__version__ != "0.0.0" diff --git a/tests/testdata/funcy_target.cgr b/tests/testdata/funcy_target.cgr deleted file mode 100644 index 108fde4d..00000000 --- a/tests/testdata/funcy_target.cgr +++ /dev/null @@ -1,136 +0,0 @@ -# Function created by diffpy.morph -# from NO FILE PATH PROVIDED - -# Input morphing parameters: -# scale = None -# stretch = None -# smear = None -# hshift = None -# vshift = None -# squeeze a0 = 0.0 -# squeeze a1 = 0.0 -# squeeze a2 = 0.0 -# funcy a0 = 1.0 -# funcy a1 = 2.0 -# funcy a2 = 3.0 -# funcy function = -""" -def quadratic(x, y, a0, a1, a2): - return a0 + a1 * x + a2 * y**2 -""" - -# Optimized morphing parameters: -# xmin = 0.000000 -# xmax = 10.100000 -# xstep = 0.100000 -# squeeze a0 = 0.000000 -# squeeze a1 = 0.000000 -# squeeze a2 = 0.000000 -# funcy a0 = 1.000000 -# funcy a1 = 2.000000 -# funcy a2 = 3.000000 -# Rw = 0.000000 -# Pearson = 1.000000 - -# Labels: [x] [fx] -0.000000000000000000e+00 1.000000000000000000e+00 -1.000000000000000056e-01 1.229999999999999982e+00 -2.000000000000000111e-01 1.520000000000000018e+00 -3.000000000000000444e-01 1.870000000000000107e+00 -4.000000000000000222e-01 2.280000000000000249e+00 -5.000000000000000000e-01 2.750000000000000000e+00 -6.000000000000000888e-01 3.280000000000000249e+00 -7.000000000000000666e-01 3.870000000000000551e+00 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-1.092175732646236685e+00 -3.998000000000000398e+01 -6.236432041857921105e-01 -3.999000000000000199e+01 -2.406841525711335417e-01 diff --git a/tests/testdata/nickel_ss0.01.cgr b/tests/testdata/nickel_ss0.01.cgr deleted file mode 100644 index 9d45e31e..00000000 --- a/tests/testdata/nickel_ss0.01.cgr +++ /dev/null @@ -1,208 +0,0 @@ -#History written: Fri Jan 8 14:50:41 2010 -#produced by chris -###### PDFgui calculation -#stype=X x-ray scattering -#dscale=1 -#qmax=0 correction not applied -#qdamp=0.001 -##### start data -#L r(A) G(r) -0.1 -0.11525 -0.15 -0.172875 -0.2 -0.2305 -0.25 -0.288126 -0.3 -0.345751 -0.35 -0.403376 -0.4 -0.461001 -0.45 -0.518626 -0.5 -0.576251 -0.55 -0.633876 -0.6 -0.691501 -0.65 -0.749126 -0.7 -0.806752 -0.75 -0.864377 -0.8 -0.922002 -0.85 -0.979627 -0.9 -1.03725 -0.95 -1.09488 -1 -1.1525 -1.05 -1.21013 -1.1 -1.26775 -1.15 -1.32538 -1.2 -1.383 -1.25 -1.44063 -1.3 -1.49825 -1.35 -1.55588 -1.4 -1.6135 -1.45 -1.67113 -1.5 -1.72875 -1.55 -1.78638 -1.6 -1.844 -1.65 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-8.8 -0.753137 -8.85 5.60266 -8.9 14.4631 -8.95 20.8959 -9 20.5117 -9.05 13.3977 -9.1 3.83267 -9.15 -3.84192 -9.2 -8.15769 -9.25 -9.95606 -9.3 -10.5006 -9.35 -10.4427 -9.4 -9.68372 -9.45 -7.5523 -9.5 -3.3745 -9.55 2.37872 -9.6 7.36406 -9.65 8.66695 -9.7 5.48772 -9.75 0.0659107 -9.8 -4.42283 -9.85 -6.43894 -9.9 -6.59275 -9.95 -6.36146 -10 -6.53743 diff --git a/tests/testdata/nickel_ss0.02.cgr b/tests/testdata/nickel_ss0.02.cgr deleted file mode 100644 index 75eeec8a..00000000 --- a/tests/testdata/nickel_ss0.02.cgr +++ /dev/null @@ -1,208 +0,0 @@ -History written: Fri Jan 8 14:51:22 2010 -produced by chris -##### PDFgui calculation -stype=X x-ray scattering -dscale=1 -qmax=0 correction not applied -qdamp=0.001 -##### start data -#L r(A) G(r) -0.1 -0.11525 -0.15 -0.172875 -0.2 -0.2305 -0.25 -0.288126 -0.3 -0.345751 -0.35 -0.403376 -0.4 -0.461001 -0.45 -0.518626 -0.5 -0.576251 -0.55 -0.633876 -0.6 -0.691501 -0.65 -0.749126 -0.7 -0.806752 -0.75 -0.864377 -0.8 -0.922002 -0.85 -0.979627 -0.9 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a/tests/testdata/testsequence/testsaving/succinct/Morph_Reference_Table.txt +++ /dev/null @@ -1,18 +0,0 @@ -# Data generated by diffpy.morph -# from morphing FILE -# with target directory DIRECTORY - -# Input morphing parameters: -# scale = None -# stretch = None -# smear = None -# hshift = None -# vshift = None - -# Labels: [Target] [Temperature] [Pearson] [Rw] -f_180K.gr 180.0 0.999810 0.020141 -e_186K.gr 186.0 0.999424 0.034859 -d_192K.gr 192.0 0.998077 0.062392 -c_198K.gr 198.0 0.994409 0.105918 -b_204K.gr 204.0 0.993160 0.117595 -a_210K.gr 210.0 0.992111 0.127100 diff --git a/tests/testdata/testsequence/testsaving/succinct/Morphs/mwt_a.cgr b/tests/testdata/testsequence/testsaving/succinct/Morphs/mwt_a.cgr deleted file mode 100644 index 041f42fa..00000000 --- a/tests/testdata/testsequence/testsaving/succinct/Morphs/mwt_a.cgr +++ /dev/null @@ -1,10005 +0,0 @@ -# Function created by diffpy.morph -# from PATH - -# Labels: [x] [fx] -0.000000000000000000e+00 0.000000000000000000e+00 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a/tests/testdata/testsequence/testsaving/verbose/Morph_Reference_Table.txt +++ /dev/null @@ -1,66 +0,0 @@ -# Data generated by diffpy.morph -# from morphing FILE -# with target directory DIRECTORY - -# Input morphing parameters: -# scale = None -# stretch = None -# smear = None -# hshift = None -# vshift = None - -# Target: f_180K.gr -# Optimized morphing parameters: -# xmin = 0.000000 -# xmax = 100.010000 -# xstep = 0.010000 -# Rw = 0.020141 -# Pearson = 0.999810 - -# Target: e_186K.gr -# Optimized morphing parameters: -# xmin = 0.000000 -# xmax = 100.010000 -# xstep = 0.010000 -# Rw = 0.034859 -# Pearson = 0.999424 - -# Target: d_192K.gr -# Optimized morphing parameters: -# xmin = 0.000000 -# xmax = 100.010000 -# xstep = 0.010000 -# Rw = 0.062392 -# Pearson = 0.998077 - -# Target: c_198K.gr -# Optimized morphing parameters: -# xmin = 0.000000 -# xmax = 100.010000 -# xstep = 0.010000 -# Rw = 0.105918 -# Pearson = 0.994409 - -# Target: b_204K.gr -# Optimized morphing parameters: -# xmin = 0.000000 -# xmax = 100.010000 -# xstep = 0.010000 -# Rw = 0.117595 -# Pearson = 0.993160 - -# Target: a_210K.gr -# Optimized morphing parameters: -# xmin = 0.000000 -# xmax = 100.010000 -# xstep = 0.010000 -# Rw = 0.127100 -# Pearson = 0.992111 - -# Labels: [Target] [Temperature] [Pearson] [Rw] -f_180K.gr 180.0 0.999810 0.020141 -e_186K.gr 186.0 0.999424 0.034859 -d_192K.gr 192.0 0.998077 0.062392 -c_198K.gr 198.0 0.994409 0.105918 -b_204K.gr 204.0 0.993160 0.117595 -a_210K.gr 210.0 0.992111 0.127100 diff --git a/tests/testdata/testsequence/testsaving/verbose/Morphs/mwt_a.cgr b/tests/testdata/testsequence/testsaving/verbose/Morphs/mwt_a.cgr deleted file mode 100644 index eed0c27f..00000000 --- a/tests/testdata/testsequence/testsaving/verbose/Morphs/mwt_a.cgr +++ /dev/null @@ -1,10019 +0,0 @@ -# Function created by diffpy.morph -# from PATH - -# Input morphing parameters: -# scale = None -# stretch = None -# smear = None -# hshift = None -# vshift = None - -# Optimized morphing 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-1.000000000000000000e+02 -1.488879999999999934e-03 diff --git a/tests/testdata/testsequence/testsaving/verbose/Morphs/mwt_c.cgr b/tests/testdata/testsequence/testsaving/verbose/Morphs/mwt_c.cgr deleted file mode 100644 index c53e08c6..00000000 --- a/tests/testdata/testsequence/testsaving/verbose/Morphs/mwt_c.cgr +++ /dev/null @@ -1,10019 +0,0 @@ -# Function created by diffpy.morph -# from PATH - -# Input morphing parameters: -# scale = None -# stretch = None -# smear = None -# hshift = None -# vshift = None - -# Optimized morphing parameters: -# xmin = 0.000000 -# xmax = 100.010000 -# xstep = 0.010000 -# Rw = 0.105918 -# Pearson = 0.994409 - -# Labels: [x] [fx] -0.000000000000000000e+00 0.000000000000000000e+00 -1.000000000000000021e-02 4.042510000000000027e-04 -2.000000000000000042e-02 7.817419999999999838e-04 -2.999999999999999889e-02 1.109259999999999934e-03 -4.000000000000000083e-02 1.366550000000000013e-03 -5.000000000000000278e-02 1.537340000000000104e-03 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-9.987000000000000455e+01 -3.215710000000000096e-03 -9.987999999999999545e+01 -2.569989999999999861e-03 -9.989000000000000057e+01 -2.065990000000000187e-03 -9.990000000000000568e+01 -1.705600000000000041e-03 -9.990999999999999659e+01 -1.481550000000000098e-03 -9.992000000000000171e+01 -1.378270000000000016e-03 -9.993000000000000682e+01 -1.378120000000000039e-03 -9.993999999999999773e+01 -1.444699999999999934e-03 -9.995000000000000284e+01 -1.545160000000000066e-03 -9.995999999999999375e+01 -1.646880000000000089e-03 -9.996999999999999886e+01 -1.718319999999999960e-03 -9.998000000000000398e+01 -1.730849999999999923e-03 -9.998999999999999488e+01 -1.660430000000000066e-03 -1.000000000000000000e+02 -1.488879999999999934e-03 diff --git a/tests/testdata/testsequence_serialfile.json b/tests/testdata/testsequence_serialfile.json deleted file mode 100644 index 834f3c1e..00000000 --- a/tests/testdata/testsequence_serialfile.json +++ /dev/null @@ -1,135 +0,0 @@ -{ - "a_210K.gr": { - "save_morph_as": "mwt_a.cgr", - "temperature": 210.0, - "wavelength": 0.1, - "dataformat": "QA", - "inputfile": "x0_20171023-040426__210.0K_001.chi", - "backgroundfile": "kapton_1mmOD_20171019-202628_0ea754_001_fit2d.chi", - "mode": "xray", - "bgscale": 1.0, - "composition": "SrFe2As2", - "outputtype": "gr", - "qmaxinst": 25.0, - "qmin": 0.4, - "qmax": 25.0, - "xmax": 100.0, - "xmin": 0.0, - "xstep": 0.01, - "rpoly": 0.7 - }, - "b_204K.gr": { - "save_morph_as": "mwt_b.cgr", - "temperature": 204.0, - "wavelength": 0.1, - "dataformat": "QA", - "inputfile": "x0_20171023-040034__204.0K_001.chi", - "backgroundfile": "kapton_1mmOD_20171019-202628_0ea754_001_fit2d.chi", - "mode": "xray", - "bgscale": 1.0, - "composition": "SrFe2As2", - "outputtype": "gr", - "qmaxinst": 25.0, - "qmin": 0.4, - "qmax": 25.0, - "xmax": 100.0, - "xmin": 0.0, - "xstep": 0.01, - "rpoly": 0.7 - }, - "c_198K.gr": { - "save_morph_as": "mwt_c.cgr", - "temperature": 198.0, - "wavelength": 0.1, - "dataformat": "QA", - "inputfile": "x0_20171023-035714__198.0K_001.chi", - "backgroundfile": "kapton_1mmOD_20171019-202628_0ea754_001_fit2d.chi", - "mode": "xray", - "bgscale": 1.0, - "composition": "SrFe2As2", - "outputtype": "gr", - "qmaxinst": 25.0, - "qmin": 0.4, - "qmax": 25.0, - "xmax": 100.0, - "xmin": 0.0, - "xstep": 0.01, - "rpoly": 0.7 - }, - "d_192K.gr": { - "save_morph_as": "mwt_d.cgr", - "temperature": 192.0, - "wavelength": 0.1, - "dataformat": "QA", - "inputfile": "x0_20171023-035354__192.0K_001.chi", - "backgroundfile": "kapton_1mmOD_20171019-202628_0ea754_001_fit2d.chi", - "mode": "xray", - "bgscale": 1.0, - "composition": "SrFe2As2", - "outputtype": "gr", - "qmaxinst": 25.0, - "qmin": 0.4, - "qmax": 25.0, - "xmax": 100.0, - "xmin": 0.0, - "xstep": 0.01, - "rpoly": 0.7 - }, - "e_186K.gr": { - "save_morph_as": "mwt_e.cgr", - "temperature": 186.0, - "wavelength": 0.1, - "dataformat": "QA", - "inputfile": "x0_20171023-035001__186.0K_001.chi", - "backgroundfile": "kapton_1mmOD_20171019-202628_0ea754_001_fit2d.chi", - "mode": "xray", - "bgscale": 1.0, - "composition": "SrFe2As2", - "outputtype": "gr", - "qmaxinst": 25.0, - "qmin": 0.4, - "qmax": 25.0, - "xmax": 100.0, - "xmin": 0.0, - "xstep": 0.01, - "rpoly": 0.7 - }, - "f_180K.gr": { - "save_morph_as": "mwt_f.cgr", - "temperature": 180.0, - "wavelength": 0.1, - "dataformat": "QA", - "inputfile": "x0_20171023-034642__180.0K_001.chi", - "backgroundfile": "kapton_1mmOD_20171019-202628_0ea754_001_fit2d.chi", - "mode": "xray", - "bgscale": 1.0, - "composition": "SrFe2As2", - "outputtype": "gr", - "qmaxinst": 25.0, - "qmin": 0.4, - "qmax": 25.0, - "xmax": 100.0, - "xmin": 0.0, - "xstep": 0.01, - "rpoly": 0.7 - }, - "g_174K.gr": { - "save_morph_as": "mwt_g.cgr", - "temperature": 174.0, - "wavelength": 0.1, - "dataformat": "QA", - "inputfile": "x0_20171023-034322__174.0K_001.chi", - "backgroundfile": "kapton_1mmOD_20171019-202628_0ea754_001_fit2d.chi", - "mode": "xray", - "bgscale": 1.0, - "composition": "SrFe2As2", - "outputtype": "gr", - "qmaxinst": 25.0, - "qmin": 0.4, - "qmax": 25.0, - "xmax": 100.0, - "xmin": 0.0, - "xstep": 0.01, - "rpoly": 0.7 - } -} diff --git a/tutorial/sample_namesfile.json b/tutorial/sample_namesfile.json deleted file mode 100644 index c53abc57..00000000 --- a/tutorial/sample_namesfile.json +++ /dev/null @@ -1,13 +0,0 @@ -{ - "target1.gr": { - "save_morph_as": "name.extension" - }, - "target2.gr": { - "save_morph_as": "another_name.extension", - "other_information": "[optional]" - }, - "target3.gr": { - "SaVe_MoRph_As": "this_also_works.extension", - "note": "Capitalization does NOT matter. The program is case insensitive." - } -} diff --git a/tutorialfiles.html b/tutorialfiles.html new file mode 100644 index 00000000..379c36e7 --- /dev/null +++ b/tutorialfiles.html @@ -0,0 +1,115 @@ + + + + + + + + + Download Tutorial Files Here — diffpy.morph 0.0.1 documentation + + + + + + + + + + + + + + + + + + +
+ + +
+ +
+
+
+ +
+
+
+
+ +
+

Download Tutorial Files Here

+

Quick start tutorial data: +tutorialData.zip

+

Extra tutorial data: +additionalData.zip

+
+ + +
+
+
+ +
+ +
+

© Copyright 2026, The Trustees of Columbia University in the City of New York.

+
+ + Built with Sphinx using a + theme + provided by Read the Docs. + + +
+
+
+
+
+ + + + \ No newline at end of file diff --git a/tutorials.html b/tutorials.html new file mode 100644 index 00000000..d9b82eab --- /dev/null +++ b/tutorials.html @@ -0,0 +1,390 @@ + + + + + + + + + Advanced Tutorials — diffpy.morph 0.0.1 documentation + + + + + + + + + + + + + + + + + + + + + +
+ + +
+ +
+
+
+ +
+
+
+
+ +
+

Advanced Tutorials

+

diffpy.morph has some more functionalities not showcased in the quickstart tutorial. +Tutorials for these are included below. The files required for these tutorials can be downloaded +here.

+

For a full list of options offered by diffpy.morph, please run diffpy.morph --help on the command line.

+
+

Using MorphFuncxy

+

Examples of how to use the general morph MorphFuncxy with commonly used +diffraction software like PDFgetx3 +and PyFai are directed to the +funcxy tutorials.

+
+
+

Performing Multiple Morphs

+

It may be useful to morph a PDF against multiple targets: +for example, you may want to morph a PDF against multiple PDFs measured +at various temperatures to determine whether a phase change has occurred. +diffpy.morph currently allows users to morph a PDF against all files in a +selected directory and plot resulting \(R_w\) values from each morph.

+
    +

  1. Within the additionalData directory, cd into the +morphsequence directory. Inside, you will find multiple PDFs of +\(SrFe_2As_2\) measured at various temperatures. These PDFs are +from “Atomic Pair Distribution Function Analysis: A primer”.

    2. +

  2. Let us start by getting the \(R_w\) of SrFe2As2_150K.gr compared to +all other files in the directory. Run

    +
    diffpy.morph SrFe2As2_150K.gr . --multiple-targets
+
    +
    +

    The multiple tag indicates we are comparing PDF file (first input) +against all PDFs in a directory (second input). Our choice of file +was SeFe2As2_150K.gr and directory was the cwd, which should be +morphsequence.

    +
    3. +
+
+_images/ex_tutorial_bar.png +
+

Bar chart of \(R_W\) values for each target file. Target files are +listed in ASCII sort order.

+
+
+
    +

  1. After running this, we get chart of \(R_w\) values for each target file. +However, this chart can be a bit confusing to interpret. To get a +more understandable plot, run

    +
    diffpy.morph SrFe2As2_150K.gr . --multiple-targets --sort-by=temperature
+
    +
    +

    This plots the \(R_w\) against the temperature parameter value provided +at the top of each file. Parameters are entries of the form +<parameter_name> = <parameter_value> and are located above +the r versus gr table in each PDF file.

    +
    # SrFe2As2_150K.gr
+[PDF Parameters]
+temperature = 150
+wavelength = 0.1
+...
+
    +
    +
    2. +
+
+_images/ex_tutorial_temp.png +
+

The \(R_W\) plotted against the temperature the target PDF was +measured at.

+
+
+
    +

  1. Between 192K and 198K, the Rw has a sharp increase, indicating that +we may have a phase change. To confirm, let us now apply morphs +onto SrFe2As2_150K.gr with all other files in +morphsequence as targets

    +
    diffpy.morph --scale=1 --stretch=0 SrFe2As2_150K.gr . --multiple-targets --sort-by=temperature
+
    +
    +

    Note that we are not applying a smear since it takes a long time to +apply and does not significantly change the Rw values in this example.

    +
    2. +

  2. We should now see a sharper increase in \(R_w\) between 192K and 198K.

    3. +

  3. Go back to the terminal to see optimized morphing parameters from each morph.

    4. +

  4. On the morph with SrFe2As2_192K.gr as target, scale = +0.972085 and stretch = 0.000508 and with SrFe2As2_198K.gr +as target, scale = 0.970276 and stretch = 0.000510. These +are very similar, meaning that thermal lattice expansion (accounted +for by stretch) is not occurring. This, coupled with the fact +that the Rw significantly increases suggests a phase change in this +temperature regime. (In fact, \(SrFe_2As_2\) does transition +from orthorhombic at lower temperature to tetragonal at higher +temperature!). More sophisticated analysis can be done with +PDFgui.

    5. +

  5. Finally, let us save all the morphed PDFs into a directory +named saved-morphs.

    +
    diffpy.morph SrFe2As2_150K.gr . --scale=1 --stretch=0 --multiple-targets \
+--sort-by=temperature --plot-parameter=stretch \
+--save=saved-morphs
+
    +
    +

    Entering the directory with cd and viewing its contents with +ls, we see a file named morph-reference-table.txt with data +about the input morph parameters and re- fined output parameters +and a directory named morphs containing all the morphed +PDFs. See the --save-names-file option to see how you can set +the names for these saved morphs!

    +
    6. +
+
+
+

Polynomial Squeeze Morph

+

Another advanced feature in diffpy.morph is the MorphSqueeze morph, +which applies a user-defined polynomial to squeeze the morph function along the +x-axis. This provides a flexible way to correct for higher-order distortions +that simple shift or stretch morphs cannot fully address. +Such distortions can arise from geometric artifacts in X-ray detector modules, +including tilts, curved detection planes, or angle-dependent offsets, as well +as from intrinsic structural effects in the sample.

+

A first-order squeeze polynomial recovers the behavior of simple shift or stretch, +while higher-order terms enable non-linear corrections. The squeeze transformation +is defined as:

+
+\[\Delta r(r) = a_0 + a_1 r + a_2 r^2 + \dots + a_n r^n\]
+

where \(a_0, a_1, ..., a_n\) are the polynomial coefficients defined by the user.

+

In this example, we show how to apply a squeeze morph in combination +with a scale morph to match a morph function to its target. The required +files can be found in additionalData/morphsqueeze/.

+
    +

  1. cd into the morphsqueeze directory:

    +
    cd additionalData/morphsqueeze
+
    +
    +

    Here you will find:

    +
      +

    • squeeze_morph.cgr — the morph function with a small built-in polynomial distortion.

      • +

    • squeeze_target.cgr — the target function.

      • +
    +
    2. +

  2. Suppose we know that the morph needs a quadratic and cubic squeeze, +plus a scale factor to best match the target. As an initial guess, +we can use:

    +
      +

    • squeeze = 0,-0.001,-0.0001,0.0001 +(for a polynomial: \(a_0 + a_1 x + a_2 x^2 + a_3 x^3\))

      • +

    • scale = 1.1

      • +
    +

    The squeeze polynomial is provided as a comma-separated list (no spaces):

    +
    diffpy.morph --scale=1.1 --squeeze=0,-0.001,-0.0001,0.0001 -a squeeze_morph.cgr squeeze_target.cgr
+
    +
    +
    3. +

  3. diffpy.morph will apply the polynomial squeeze and scale, +display the initial and refined coefficients, and show the final +difference Rw.

    +

    To refine the squeeze polynomial and scale automatically, remove +the -a tag if you used it. For example:

    +
    diffpy.morph --scale=1.1 --squeeze=0,-0.001,-0.0001,0.0001 squeeze_morph.cgr squeeze_target.cgr
+
    +
    +
    4. +

  4. Check the output for the final squeeze polynomial coefficients and scale. +They should match the true values used to generate the test data:

    +
      +

    • squeeze = 0, 0.01, 0.0001, 0.001

      • +

    • scale = 0.5

      • +
    +

    diffpy.morph refines the coefficients to minimize the residual +between the squeezed, scaled morph function and the target.

    +
    5. +
+
+

Warning

+

Extrapolation risk: +A polynomial squeeze can shift morph data outside the target’s grid +(x-axis) range, +so parts of the output may be extrapolated. +This is generally fine if the polynomial coefficients are small and +the distortion is therefore small. If your coefficients are large, check the +plots carefully — strong extrapolation can produce unrealistic features at +the edges. If needed, adjust the coefficients to keep the morph physically +meaningful.

+
+

Experiment with your own squeeze polynomials to fine-tune your morphs — even +small higher-order corrections can make a big difference!

+
+
+

Nanoparticle Shape Effects

+

A nanoparticle’s finite size and shape can affect the shape of its PDF. +We can use diffpy.morph to morph a bulk material PDF to simulate these shape effects. +Currently, the supported nanoparticle shapes include: spheres and spheroids.

+
    +

  • Within the additionalData directory, cd into the +morphShape subdirectory. Inside, you will find a sample Ni bulk +material PDF Ni_bulk.gr. This PDF is from +“Atomic Pair Distribution Function Analysis: A primer”. +There are also multiple .cgr files with calculated Ni nanoparticle PDFs.

    • +

  • Let us apply various shape effect morphs on the bulk material to +reproduce these calculated PDFs.

    +
    +
      +
    • +
      Spherical Shape
        +

      1. The Ni_nano_sphere.cgr file contains a generated +spherical nanoparticle with unknown radius. First, let us +plot Ni_blk.gr against Ni_nano_sphere.cgr

        +
        diffpy.morph Ni_bulk.gr Ni_nano_sphere.cgr
+
        +
        +

        Despite the two being the same material, the Rw is quite large. +To reduce the Rw, we will apply spherical shape effects onto the PDF. +However, in order to do so, we first need the radius of the +spherical nanoparticle.

        +
        2. +

      2. To get the radius, we can first observe a plot of +Ni_nano_sphere.cgr

        +
        diffpy.morph Ni_nano_sphere.cgr Ni_nano_sphere.cgr
+
        +
        +

        Nanoparticles tend to have broader peaks at r-values larger +than the particle size, corresponding to the much weaker +correlations between molecules. On our plot, beyond r=22.5, +peaks are too broad to be visible, indicating our particle +size to be about 22.4. The approximate radius of a sphere +would be half of that, or 11.2.

        +
        3. +

      3. Now, we are ready to perform a morph applying spherical +effects. To do so, we use the --radius parameter

        +
        diffpy.morph Ni_bulk.gr Ni_nano_sphere.cgr --radius=11.2 -a --xmax=30
+
        +
        +
        4. +

      4. We can see that the \(Rw\) value has significantly decreased +from before. Run without the -a tag to refine

        +
        diffpy.morph Ni_bulk.gr Ni_nano_sphere.cgr --radius=11.2 --xmax=30
+
        +
        +
        5. +

      5. After refining, we see the actual radius of the +nanoparticle was closer to 12.

        6. +
      +
      +
      +
      • +

    • Spheroidal Shape

      +
      +
        +

      1. The Ni_nano_spheroid.cgr file contains a calculated +spheroidal Ni nanoparticle. Again, we can begin by plotting +the bulk material against our nanoparticle

        +
        diffpy.morph Ni_bulk.gr Ni_nano_spheroid.cgr
+
        +
        +
        2. +

      2. Inside the Ni_nano_spheroid.cgr file, we are given that +the equatorial radius is 12 and polar radius is 6. This is +enough information to define our spheroid. To apply +spheroid shape effects onto our bulk, run

        +
        diffpy.morph Ni_bulk.gr Ni_nano_spheroid.cgr --radius=12 --pradius=6 -a --xmax=30
+
        +
        +

        Note that the equatorial radius corresponds to the +--radius parameter and polar radius to --pradius.

        +
        3. +

      3. Remove the -a tag to refine.

        4. +
      +
      +
      • +
    +
    +
    • +
+

There is also support for morphing from a nanoparticle to a bulk. When +applying the inverse morphs, it is recommended to set --xmax=psize +where psize is the longest diameter of the nanoparticle.

+
+
+ + +
+
+ +
+
+
+
+ + + + \ No newline at end of file