Fix pdb conversion #428
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Fix pdb conversion #428
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MBartkowiakSTFC
approved these changes
Apr 30, 2024
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Description of work
Fix residue mapping so that it allows for a many-to-many map. Basically, in some cases, a residue could map to many different codes e.g. HIS could be HID, HIE or HIP. Updated MDANSE so that residues_alt_names.json can be updated for these cases. Basically, MDANSE will now check all codes in residues_alt_names.json to get the correct residue.
Fixes
Fixes #311
To test
Unittest should all pass. Try running the gromacs conversion with adk_oplsaa and cobrotoxin, they should convert without any issues.