Merge pull request #1620 from ReactionMechanismGenerator/atoms_s

Calculate the translational mode if doesn't exist
ReactionMechanismGenerator · Jun 14, 2019 · 62d3ca2 · 62d3ca2
2 parents 9da9be0 + 4e3c8ff
commit 62d3ca2
Showing 1 changed file with 7 additions and 0 deletions.
diff --git a/arkane/statmech.py b/arkane/statmech.py
@@ -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))