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Drude psf where NUMANISO is zero#1274

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swails merged 2 commits into
ParmEd:masterfrom
florianjoerg:psf_numaniso_fix
Mar 23, 2023
Merged

Drude psf where NUMANISO is zero#1274
swails merged 2 commits into
ParmEd:masterfrom
florianjoerg:psf_numaniso_fix

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@florianjoerg

@florianjoerg florianjoerg commented Oct 31, 2022

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When writing a CHARMM PSF file which has Drude particles, I ran into an error if the NUMANISO section is zero, because the idx_section list is empty in this case. I attached a psf to reproduce the error.

ParmEd/parmed/formats/psf.py

Line 317 in c11babc

idx_section = [] 

Traceback (most recent call last):
  File "/home/florian/software/ParmEd_fork/minimal_example/test.py", line 3, in <module>
    psf.write_psf("new.psf")
  File "/scratch/data/florian/anaconda3/envs/parmed/lib/python3.11/site-packages/parmed/formats/psf.py", line 345, in write
    if idx_section[-1] == "\n":
       ~~~~~~~~~~~^^^^
IndexError: list index out of range

My suggestion would be to execute lines 317 to 348 only if n_aniso != 0.

example.zip

@swails

swails commented Mar 23, 2023

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Thanks!

@swails swails merged commit e1c647c into ParmEd:master Mar 23, 2023
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@florianjoerg @swails