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Fix library reaction barrier heights for linear scaling #2729

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Nov 21, 2024
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Fix library reaction barrier heights for linear scaling #2729

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4 changes: 4 additions & 0 deletions rmgpy/rmg/model.py
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Original file line number Diff line number Diff line change
Expand Up @@ -548,6 +548,10 @@ def make_new_reaction(self, forward, check_existing=True, generate_thermo=True,
# correct barrier heights of estimated kinetics
if isinstance(forward, (TemplateReaction, DepositoryReaction)): # i.e. not LibraryReaction
forward.fix_barrier_height() # also converts ArrheniusEP to Arrhenius.
elif isinstance(forward, LibraryReaction) and forward.is_surface_reaction():
# do fix the library reaction barrier if this is scaled from another metal
if any(['Binding energy corrected by LSR' in x.thermo.comment for x in forward.reactants + forward.products]):
forward.fix_barrier_height()

if self.pressure_dependence and forward.is_unimolecular():
# If this is going to be run through pressure dependence code,
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