FalloffReaction merged with Reaction

Author: JacksonBurns

rmgpy/reaction.py

@@ -354,29 +354,29 @@ def to_cantera(self, species_list=None, use_chemkin_identifier=False):
 
         elif isinstance(self.kinetics, Troe):
             if ct_collider is not None:
-                ct_reaction = ct.FalloffReaction(
+                ct_reaction = ct.Reaction(
                     reactants=ct_reactants,
                     products=ct_products,
                     tbody=ct_collider,
                     rate=ct.TroeRate()
                 )
             else:
-                ct_reaction = ct.FalloffReaction(
+                ct_reaction = ct.Reaction(
                     reactants=ct_reactants,
                     products=ct_products,
                     rate=ct.TroeRate()
                 )
 
         elif isinstance(self.kinetics, Lindemann):
             if ct_collider is not None:
-                ct_reaction = ct.FalloffReaction(
+                ct_reaction = ct.Reaction(
                     reactants=ct_reactants,
                     products=ct_products,
                     tbody=ct_collider,
                     rate=ct.LindemannRate()
                 )
             else:
-                ct_reaction = ct.FalloffReaction(
+                ct_reaction = ct.Reaction(
                     reactants=ct_reactants,
                     products=ct_products,
                     rate=ct.LindemannRate()

rmgpy/tools/canteramodel.py

@@ -840,21 +840,20 @@ def check_equivalent_falloff(fall1, fall2):
                     for j in range(ct_rxn1.rate.data.shape[1]):
                         assert check_nearly_equal(ct_rxn1.rate.data[i, j], ct_rxn2.rate.data[i, j], dE), \
                             "Similar Chebyshev coefficients"
+            else:
+                assert ct_rxn1.default_efficiency == ct_rxn2.default_efficiency, "Same default efficiency"
+                assert ct_rxn1.efficiencies == ct_rxn2.efficiencies, "Same efficiencies"
+                if ct_rxn1.falloff or ct_rxn2.falloff:
+                    check_equivalent_falloff(ct_rxn1.falloff, ct_rxn2.falloff)
+                if ct_rxn1.high_rate or ct_rxn2.high_rate:
+                    check_equivalent_arrhenius(ct_rxn1.high_rate, ct_rxn2.high_rate)
+                if ct_rxn1.low_rate or ct_rxn2.low_rate:
+                    check_equivalent_arrhenius(ct_rxn1.low_rate, ct_rxn2.low_rate)
 
         elif isinstance(ct_rxn1, ct.ThreeBodyReaction):
             assert ct_rxn1.default_efficiency == ct_rxn2.default_efficiency, "Same default efficiency"
             assert ct_rxn1.efficiencies == ct_rxn2.efficiencies, "Same efficiencies"
 
-        elif isinstance(ct_rxn1, ct.FalloffReaction):
-            assert ct_rxn1.default_efficiency == ct_rxn2.default_efficiency, "Same default efficiency"
-            assert ct_rxn1.efficiencies == ct_rxn2.efficiencies, "Same efficiencies"
-            if ct_rxn1.falloff or ct_rxn2.falloff:
-                check_equivalent_falloff(ct_rxn1.falloff, ct_rxn2.falloff)
-            if ct_rxn1.high_rate or ct_rxn2.high_rate:
-                check_equivalent_arrhenius(ct_rxn1.high_rate, ct_rxn2.high_rate)
-            if ct_rxn1.low_rate or ct_rxn2.low_rate:
-                check_equivalent_arrhenius(ct_rxn1.low_rate, ct_rxn2.low_rate)
-
     except Exception as e:
         print("Cantera reaction {0} failed equivalency check on: {1}".format(ct_rxn1, e))
         return False