Add set_reference_potential for SurfaceChargeTransfer

in to_rms
ReactionMechanismGenerator · Apr 12, 2024 · c5d557f · c5d557f
1 parent 75ee20f
commit c5d557f
Showing 1 changed file with 2 additions and 0 deletions.
diff --git a/rmgpy/rmg/reactors.py b/rmgpy/rmg/reactors.py
@@ -608,6 +608,7 @@ def to_rms(obj, species_names=None, rms_species_list=None, rmg_species=None):
         q = obj._alpha.value_si*obj._electrons.value_si
         return rms.Arrheniusq(A, n, Ea, q, rms.EmptyRateUncertainty())
     elif isinstance(obj, SurfaceChargeTransfer):
+        print(obj)
         A = obj._A.value_si
         if obj._T0.value_si != 1.0:
             A /= ((obj._T0.value_si) ** obj._n.value_si)
@@ -783,6 +784,7 @@ def to_rms(obj, species_names=None, rms_species_list=None, rmg_species=None):
         productinds = [species_names.index(spc.label) for spc in obj.products]
         reactants = [rms_species_list[i] for i in reactantinds]
         products = [rms_species_list[i] for i in productinds]
+        obj.set_reference_potential(obj.kinetics._T0.value_si)
         kinetics = to_rms(obj.kinetics, species_names=species_names, rms_species_list=rms_species_list, rmg_species=rmg_species)
         radchange = sum([spc.molecule[0].multiplicity-1 for spc in obj.products]) - sum([spc.molecule[0].multiplicity-1 for spc in obj.reactants])
         electronchange = -sum([spc.molecule[0].get_net_charge() for spc in obj.products]) + sum([spc.molecule[0].get_net_charge() for spc in obj.reactants])