diff --git a/rmgpy/rmg/reactors.py b/rmgpy/rmg/reactors.py index 3ddf9cf303..5964eea3d4 100644 --- a/rmgpy/rmg/reactors.py +++ b/rmgpy/rmg/reactors.py @@ -596,11 +596,11 @@ def to_rms(obj, species_names=None, rms_species_list=None, rmg_species=None): kLA = rms.TemperatureDependentLiquidVolumetricMassTransferCoefficient(Ts=obj.liquid_volumetric_mass_transfer_coefficient_data.Ts,kLAs=obj.liquid_volumetric_mass_transfer_coefficient_data.kLAs) else: kLA = rms.EmptyLiquidVolumetricMassTransferCoefficient() - return rms.Species(label=obj.label, index=obj.index, inchi="", smiles="", adjlist="", thermo=thermo, atomnums=atomnums, bondnum=bondnum, diffusion=diff, radius=rad, radicalelectrons=obj.molecule[0].multiplicity-1, molecularweight=obj.molecular_weight.value_si, henrylawconstant=kH, liquidvolumetricmasstransfercoefficient=kLA, comment=obj.thermo.comment) + return rms.Species(name=obj.label, index=obj.index, inchi="", smiles="", adjlist="", thermo=thermo, atomnums=atomnums, bondnum=bondnum, diffusion=diff, radius=rad, radicalelectrons=obj.molecule[0].multiplicity-1, molecularweight=obj.molecular_weight.value_si, henrylawconstant=kH, liquidvolumetricmasstransfercoefficient=kLA, comment=obj.thermo.comment) else: th = obj.get_thermo_data() thermo = to_rms(th) - return rms.Species(label=obj.label, index=obj.index, inchi="", smiles="", adjlist="", thermo=thermo, atomnums=atomnums, bonnum=bondnum, diffusion=rms.EmptyDiffusivity(), radius=0.0, radicalelectrons=obj.molecule[0].multiplicity-1, molecularweight=0.0, henrylawconstant=rms.EmptyHenryLawConstant(), liquidvolumetricmasstransfercoefficient=rms.EmptyLiquidVolumetricMassTransferCoefficient(), comment=obj.thermo.comment) + return rms.Species(name=obj.label, index=obj.index, inchi="", smiles="", adjlist="", thermo=thermo, atomnums=atomnums, bonnum=bondnum, diffusion=rms.EmptyDiffusivity(), radius=0.0, radicalelectrons=obj.molecule[0].multiplicity-1, molecularweight=0.0, henrylawconstant=rms.EmptyHenryLawConstant(), liquidvolumetricmasstransfercoefficient=rms.EmptyLiquidVolumetricMassTransferCoefficient(), comment=obj.thermo.comment) elif isinstance(obj, Reaction): reactantinds = [species_names.index(spc.label) for spc in obj.reactants] productinds = [species_names.index(spc.label) for spc in obj.products]