Support up to 2 character chain IDs for PDB files.#1175

Merged

drroe merged 14 commits intoAmber-MD:masterfrom

drroe:large.chainid.changepdb

Mar 27, 2026

Commits on Mar 19, 2026

Add to static libs to fix ambpdb
Daniel R. Roe
committed
Do a more strict implemenation of the Cahn-Ingold-Prelog rules for determining priority for chirality
Daniel R. Roe
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Hide debug info
Daniel R. Roe
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Reenable byatom
Daniel R. Roe
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Add checkchirality byatom test
Daniel R. Roe
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Start changing chainID
Daniel R. Roe
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Commits on Mar 27, 2026

Merge branch 'master' into large.chainid.changepdb
Daniel R. Roe
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Replace ChainID_1char() with the more general ChainID_Nchar() to truncate at arbitrary size. Read/write large chain IDs. Warn about large chain IDs in parm.
Daniel R. Roe
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Go back to the original truncation direction, works better for existing PDBs (differentiates 1 char chain IDs better)
Daniel R. Roe
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Add pdbchain keyword for PDB write to limit to 1 char chain ids
Daniel R. Roe
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Update trajout pdb format help
Daniel R. Roe
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Document trajout pdb pdbchain, hybrid36, and wrapnumbers keywords.
Daniel R. Roe
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Update manual PDF
Daniel R. Roe
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V7.6.0. Minor version bump for supporting 2 char chain IDs in PDB files.
Daniel R. Roe
committed