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Added ct_reaction.third_body before calling efficiencies in falloff
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Lines changed: 3 additions & 5 deletions

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rmgpy/kinetics/falloff.pyx

Lines changed: 3 additions & 5 deletions
Original file line numberDiff line numberDiff line change
@@ -124,9 +124,7 @@ cdef class ThirdBody(PDepKineticsModel):
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"""
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Sets the kinetics and efficiencies for a cantera `ThreeBodyReaction` object
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"""
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import cantera as ct
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assert isinstance(ct_reaction, ct.ThreeBodyReaction), "Must be a Cantera ThreeBodyReaction object"
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ct_reaction.efficiencies = PDepKineticsModel.get_cantera_efficiencies(self, species_list)
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ct_reaction.third_body.efficiencies = PDepKineticsModel.get_cantera_efficiencies(self, species_list)
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self.arrheniusLow.set_cantera_kinetics(ct_reaction, species_list)
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################################################################################
@@ -226,7 +224,7 @@ cdef class Lindemann(PDepKineticsModel):
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"""
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import cantera as ct
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assert isinstance(ct_reaction.rate, ct.LindemannRate), "Must have a Cantera LindemannRate attribute"
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ct_reaction.efficiencies = PDepKineticsModel.get_cantera_efficiencies(self, species_list)
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ct_reaction.third_body.efficiencies = PDepKineticsModel.get_cantera_efficiencies(self, species_list)
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ct_reaction.rate = self.to_cantera_kinetics()
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@@ -398,7 +396,7 @@ cdef class Troe(PDepKineticsModel):
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"""
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import cantera as ct
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assert isinstance(ct_reaction.rate, ct.TroeRate), "Must have a Cantera TroeRate attribute"
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ct_reaction.efficiencies = PDepKineticsModel.get_cantera_efficiencies(self, species_list)
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ct_reaction.third_body.efficiencies = PDepKineticsModel.get_cantera_efficiencies(self, species_list)
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ct_reaction.rate = self.to_cantera_kinetics()
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def to_cantera_kinetics(self):

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