From 50f2e72d4c1fa624b8f83da6c3c9d7965599f8d5 Mon Sep 17 00:00:00 2001 From: norak Date: Tue, 19 Jul 2022 10:46:57 -0400 Subject: [PATCH] Edited high_rate, low_rate in set_cantera_kinetics() for Lindemann reactions. Can now extract the high & low rate from the Cantera Lindemann object, which is necessary for reactionTest.py to pass successfully. --- rmgpy/kinetics/falloff.pyx | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/rmgpy/kinetics/falloff.pyx b/rmgpy/kinetics/falloff.pyx index 94f12304fa..0357c1b005 100644 --- a/rmgpy/kinetics/falloff.pyx +++ b/rmgpy/kinetics/falloff.pyx @@ -233,8 +233,8 @@ cdef class Lindemann(PDepKineticsModel): ct_reaction.high_rate = self.arrheniusHigh.to_cantera_kinetics() ct_reaction.low_rate = self.arrheniusLow.to_cantera_kinetics() - high_rate = self.arrheniusHigh.to_cantera_kinetics() - low_rate = self.arrheniusLow.to_cantera_kinetics() + high_rate = ct.Arrhenius(self.arrheniusHigh._A.value, self.arrheniusHigh._n.value, self.arrheniusHigh._Ea.value) + low_rate = ct.Arrhenius(self.arrheniusLow._A.value, self.arrheniusHigh._n.value, self.arrheniusHigh._Ea.value) falloff = [] ct_reaction.rate = self.to_cantera_kinetics(low_rate,high_rate,falloff)