character justification of element names could be more flexible?

natedey / RINRUS

Residue Interaction Network ResidUe Selector

MIT License

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character justification of element names could be more flexible? #41

Open natedey opened 7 months ago

natedey commented 7 months ago

Lines 41-44 of read_write_pdb.py: try: elsymbol = line[76:78] except: elsymbol = ''

might be problematic if characters are not properly right justified. While right justified is the required format, RINRUS breaks if the characters are left justified, even if in the right fields.

I think C C Cl

should work the same as C C Cl

even if it doesn't strictly adhere to PDB formatting. I don't understand why the code is misbehaving for the former situation...

tsantaloci commented 7 months ago

I don't see a difference between your two examples?

natedey commented 7 months ago

hah yeah that didn't work right, did it? first example misbehaves with one letter characters on space 77, two letter characters on spaces 77 and 78 second example works with one letter characters on space 78, two letter characters on spaces 77 and 78 I'll upload the two different pdbs later today

natedey commented 7 months ago

pdb issues.zip Run RINRUS with the PDB files included and the same driver input file below: driver_input_example.txt