haddocking / pdb-tools

A dependency-free cross-platform swiss army knife for PDB files.
https://haddocking.github.io/pdb-tools/
Apache License 2.0
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Corrects behavior with `ANISOU` lines in `pdb_selaltloc` #131

Closed joaomcteixeira closed 2 years ago

joaomcteixeira commented 2 years ago

Some time ago, #117 improved pdb_selaltloc considerably. Still some cases referring to the ANISOU lines were not covered by the tests which resulted in some bugs -> #130.

From #130, I noticed pdb_selaltloc was also not working properly with residue VU7.

Done in this PR:

@JoaoRodrigues to my understanding, ANISOU lines do not have information on the occ. Do they? If yes, where?

Should be merged as PATCH.

amjjbonvin commented 2 years ago

Those lines provide anisotropy information - completely different from the ATOM recoords.

@JoaoRodrigues https://github.com/JoaoRodrigues to my understanding, ANISOU lines do not have information on the occ. Do they? If yes, where?

joaomcteixeira commented 2 years ago

Perfect. As I expected. I will add a couple more of tests still.

joaomcteixeira commented 2 years ago

Done. Additional tests and further improvements.