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PoojaNemntietje1
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Modified main.py script to include TROE reactions in the violators log
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rmgpy/rmg/main.py

Lines changed: 2 additions & 1 deletion
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@@ -65,6 +65,7 @@
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from rmgpy.kinetics.diffusionLimited import diffusion_limiter
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from rmgpy.data.vaporLiquidMassTransfer import vapor_liquid_mass_transfer
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from rmgpy.kinetics import ThirdBody
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from rmgpy.kinetics import Troe
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from rmgpy.molecule import Molecule
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from rmgpy.qm.main import QMDatabaseWriter
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from rmgpy.reaction import Reaction
@@ -1451,7 +1452,7 @@ def check_model(self):
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" rate at the relevant conditions\n\n"
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)
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for violator in violators:
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if isinstance(violator[0].kinetics, ThirdBody):
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if isinstance(violator[0].kinetics, (ThirdBody,Troe)):
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rxn_string = violator[0].to_chemkin(self.reaction_model.core.species)
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else:
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rxn_string = violator[0].to_chemkin()

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