Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Calculate the translational mode if doesn't exist #1620

Merged
merged 1 commit into from
Jun 14, 2019
Merged

Calculate the translational mode if doesn't exist #1620

Changes from all commits
Commits
Show all changes
1 commit
Select commit
File filter

Filter by extension

Filter by extension
Conversations
Failed to load comments.
Loading
Jump to
Jump to file
Failed to load files.
Loading
Diff view
Diff view
7 changes: 7 additions & 0 deletions arkane/statmech.py
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -365,13 +365,20 @@ def load(self, pdep=False):
spinMultiplicity=spinMultiplicity,
opticalIsomers=opticalIsomers,
label=self.species.label)
translational_mode_exists = False
for mode in conformer.modes:
if isinstance(mode, (LinearRotor, NonlinearRotor)):
self.supporting_info.append(mode)
break
if isinstance(mode, (Translation, IdealGasTranslation)):
translational_mode_exists = True
if unscaled_frequencies:
self.supporting_info.append(unscaled_frequencies)

if not translational_mode_exists:
# Sometimes the translational mode is not appended to modes for monoatomic species
conformer.modes.append(IdealGasTranslation(mass=self.species.molecularWeight))

if conformer.spinMultiplicity == 0:
raise ValueError("Could not read spin multiplicity from log file {0},\n"
"please specify the multiplicity in the input file.".format(self.path))
Expand Down