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Warn the use if a rxn barrier in Arkane is too high
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arbitrarily chose 500 kJ/mol. Usually if this is triggered than the
barrier is even much higher.
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alongd committed Apr 30, 2019
1 parent 5a76234 commit e336222
Showing 1 changed file with 7 additions and 0 deletions.
7 changes: 7 additions & 0 deletions arkane/kinetics.py
Original file line number Diff line number Diff line change
Expand Up @@ -423,6 +423,13 @@ def __getEnergyRange(self):
"""
E0min = min(self.wells[0].E0, self.wells[1].E0, self.reaction.transitionState.conformer.E0.value_si)
E0max = max(self.wells[0].E0, self.wells[1].E0, self.reaction.transitionState.conformer.E0.value_si)
if E0max - E0min > 5e5:
# the energy barrier in one of the reaction directions is larger than 500 kJ/mol, warn the user
logging.warning('The energy differences between the stationary points of reaction {0} '
'seems too large.'.format(self.reaction))
logging.warning('Got the following energies:\nWell 1: {0} kJ/mol\nTS: {1} kJ/mol\nWell 2: {2}'
' kJ/mol'.format(self.wells[0].E0 / 1000., self.wells[1].E0 / 1000.,
self.reaction.transitionState.conformer.E0.value_si / 1000.))
return E0min, E0max

def __useStructureForLabel(self, configuration):
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