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read in str files #81

Merged
merged 1 commit into from
Aug 8, 2022
Merged

read in str files #81

merged 1 commit into from
Aug 8, 2022

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JohannesKarwou
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Currently it's only possible to read in the topology (rtf) and parameter (prm) as two files, the option to read in (str) files, a combined version of rtf and prm file would be very helpful

@JohannesKarwou JohannesKarwou self-assigned this Aug 1, 2022
@JohannesKarwou JohannesKarwou added the small enhancement Small enhancement label Aug 1, 2022
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Codecov Report

Merging #81 (352a22b) into master (2d503aa) will decrease coverage by 0.09%.
The diff coverage is 61.11%.

@JohannesKarwou JohannesKarwou requested a review from wiederm August 1, 2022 15:45
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Looks great! THanks!


for file_path in [l1, l2]:
for file_path in [l1, l2, l3]:
if os.path.isfile(file_path):
parameter_files += (file_path,)
else:
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it might be useful to have something like this:

for check in checks:
  if check:
      break
  else:
      print('check not sucessful')
      continue
else:
  raise RuntimeError('Couldn't find ligand parameters. Aborting.')

which raises an error if no parameter file is found.

@JohannesKarwou JohannesKarwou merged commit 130b7c9 into master Aug 8, 2022
@JohannesKarwou JohannesKarwou deleted the stream_file branch August 8, 2022 13:20
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3 participants