Atom Typing: fixing two bugs related to atom typing
NEWS: The following bugs have been fixed:
- The patch system failed to correctly set chemical::Atom's MMAtomType name, so
so any variant ResidueType had mismatched MMAtomType names and indices.
- The patch system failed to correctly set new Elements when an AtomType
changed. This was primarily an issue for cases when virtual atoms were
changed to real atoms and vice versa.
- The Gasteiger atom-typer failed to correctly assign GasteigerAtomTypes in
those cases, because it relies on having the correct Element.
(As an aside, I have also add a miscellany of my own glyco-PyRosetta pilot
apps for tracking in Git.)
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Unit test status: Pass
Integration test status: 1 test changed
carbohydrates: now showing correct atom typing