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Improve determining atom priority when calculating chirality#1172

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drroe merged 18 commits intoAmber-MD:masterfrom
drroe:fix.chiral.priority
Mar 21, 2026
Merged

Improve determining atom priority when calculating chirality#1172
drroe merged 18 commits intoAmber-MD:masterfrom
drroe:fix.chiral.priority

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@drroe drroe commented Mar 21, 2026

V7.4.0.

This is mostly an under-the-hood change; provides a more strict adherence to Cahn-Ingold-Prelog rules for determining priority. This code is used in atom mapping and sugar building, so those commands should be a little more robust now.

Also finally enables the checkchirality byatom keyword. If byatom is specified, the chirality ('S' or 'R') for each atom selected by the atom mask will be determined if possible; otherwise 'Unknown' will be printed.

For example, to check the chirality of CA atoms in residues 1 to 8 in a system:

parm ../DPDP.parm7
trajin ../DPDP.nc
checkchirality DPDP out dpdp.byatom.dat byatom :1-8@CA

Output will look like:

#Frame   :2@CA :3@CA :4@CA :5@CA :6@CA :7@CA   :8@CA
       1     S     S     S     S     S     R Unknown
       2     S     S     S     S     S     R Unknown

Adds a test, updates the manual.

This also adds a missing file to the static library builds which should fix ambpdb.

@drroe drroe self-assigned this Mar 21, 2026
@drroe drroe added enhancement New keywords New keywords for existing commands. labels Mar 21, 2026
@drroe drroe merged commit 373822f into Amber-MD:master Mar 21, 2026
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@drroe drroe deleted the fix.chiral.priority branch March 21, 2026 14:16
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