Comments (1)
According to the wwPDB v3.30 definition of PDB files atom serial numbers cannot exceed 99999, so you are totally correct. I probably misread the definition (something about ranges including or excluding the last number and 0 based or 1 based indexing), so the both the validation and parsing of PDB files were erroneous. The problem is fixed now and I will release a patch on crates.io to make it easy for you to work with your files.
I am really grateful you 'pester' me lately, it is great to see your own code be used by other people, and you really helped me find some lingering bug! This bug is pretty interesting because I thought the atom serial number was capped at 9999 which is the reason I switched to mmCIF files in my project, and the only reason there is support for mmCIF files in this library. So were some good effects of making this error in the first place. Have a great weekend!
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Related Issues (20)
- Support pdbML HOT 2
- Add SASA support HOT 14
- Panic in `save/pdb.rs:517:29` at `Option::unwrap()` on a `None` value HOT 3
- Issues with `remove_models_except` implementation HOT 2
- Crates.io new version Request HOT 1
- Bad handling of PDB files containing mixed upper and lower case chains HOT 3
- Maybe make a Discord? HOT 2
- Bad Models in PDB HOT 1
- ReadOptions
- Utilities? HOT 6
- REMARK Line Length Enforcement HOT 2
- Fall back strategy for headerless PDB files. HOT 2
- Read option to only parse `ATOM` records HOT 5
- Finish implementing the `ReadOptions`
- Possible bug parsing H atoms on nucleic structure HOT 6
- mmCIF parser has column requirements not in line with mmCIF specification HOT 3
- mmCIF format, atoms addressable only via label_* fields and not via auth_* fields HOT 6
- Panic while parsing HOT 3
- Unable to load poor-quality PDBs HOT 6
- Allow for the use of compressed files HOT 4
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