Atom contacts are saved in AtomContactSet as a Pair without enforcing atom ordering.
This way, a Contact c1 (atom1, atom2) is not considered equal to another Contact c2(atom2, atom1).
The fix is to ensure atom ordering as described in this comment.
However, this fix will impose behaviour change, which needs to be studied thoroughly first.
Originally posted by @aalhossary in #1147 (comment)
Atom contacts are saved in AtomContactSet as a Pair without enforcing atom ordering.
This way, a Contact c1 (atom1, atom2) is not considered equal to another Contact c2(atom2, atom1).
The fix is to ensure atom ordering as described in this comment.
However, this fix will impose behaviour change, which needs to be studied thoroughly first.
Originally posted by @aalhossary in #1147 (comment)