ihmwg / python-ihm

Python package for handling IHM mmCIF and BinaryCIF files
MIT License
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Handle original author-provided numbering #124

Closed benmwebb closed 7 months ago

benmwebb commented 7 months ago

We currently provide a mapping AsymUnit.auth_seq_id_map which maps the internal 1-based seq_id to an 'author-provided' number. On discussion with PDB, this should map to the "corrected" author-provided numbering which is used in legacy PDB files, and maps to atom_site.auth_seq_id and pdbx_poly_seq_scheme.pdb_seq_num.

However, there is another "original" author-provided numbering which maps to atom_site.pdbx_auth_seq_id and pdbx_poly_seq_scheme.auth_seq_num. We should also support this numbering, perhaps via AsymUnit.orig_auth_seq_id_map, by reading/writing the various scheme tables. No need to output pdbx_auth_seq_id though as this is only intended for internal use.