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added SurfaceChargeTransfer to yml
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rmgpy/yml.py

Lines changed: 9 additions & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -44,7 +44,7 @@
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from rmgpy.kinetics.falloff import Troe, ThirdBody, Lindemann
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from rmgpy.kinetics.chebyshev import Chebyshev
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from rmgpy.data.solvation import SolventData
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from rmgpy.kinetics.surface import StickingCoefficient
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from rmgpy.kinetics.surface import StickingCoefficient, SurfaceChargeTransfer
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from rmgpy.util import make_output_subdirectory
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@@ -109,6 +109,14 @@ def obj_to_dict(obj, spcs, label="solvent"):
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result_dict["A"] = obj.A.value_si
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result_dict["Ea"] = obj.Ea.value_si
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result_dict["n"] = obj.n.value_si
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elif isinstance(obj, SurfaceChargeTransfer):
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result_dict["type"] = "SurfaceChargeTransfer"
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result_dict["A"] = obj.A.value_si
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result_dict["Ea"] = obj.Ea.value_si
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result_dict["n"] = obj.n.value_si
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result_dict["electrons"] = obj.electrons.value_si
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result_dict["V0"] = obj.V0.value_si
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result_dict["alpha"] = obj.alpha.value_si
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elif isinstance(obj, StickingCoefficient):
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result_dict["type"] = "StickingCoefficient"
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result_dict["A"] = obj.A.value_si

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