Add support for reading/writing Hybrid36 fields from PDB files#1171
Merged
drroe merged 14 commits intoAmber-MD:masterfrom Mar 17, 2026
Merged
Add support for reading/writing Hybrid36 fields from PDB files#1171drroe merged 14 commits intoAmber-MD:masterfrom
drroe merged 14 commits intoAmber-MD:masterfrom
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…set to match original behavior when wrap is RESET
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V7.3.0. Adds support for reading/writing Hybrid36 values for the atom/residue fields, which allows support for atom numbers greater than 99,999 and residue numbers greater than 9,999 (accommodates up to 87440031 ATOM serial numbers and up to 2436111 residue sequence numbers per chain) without wrapping the values, which was the previous behavior. This ensures no information is lost and is now the default behavior when writing PDBs from CPPTRAJ.
The code here (https://cci.lbl.gov/hybrid_36/) was adapted to implement this in CPPTRAJ.
This also adds the
flushcommand which will force all open files to be written and closed, and right now is mostly intended for debugging.