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* University of Notre Dame has been advised of the possibility of |
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* such damages. |
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*/ |
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< |
|
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> |
#define __C |
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#include "io/ForceFieldOptions.hpp" |
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|
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namespace oopse { |
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|
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ForceFieldOptions::ForceFieldOptions() { |
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DefineOptionalParameter(Name, "Name"); |
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DefineOptionalParameter(CutoffPolicy, "cutoffPolicy"); |
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DefineOptionalParameterWithDefaultValue(vdWtype, "vdWtype", "Lennard-Jones"); |
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DefineOptionalParameterWithDefaultValue(DistanceMixingRule, "DistanceMixingRule", "arithmetic"); |
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DefineOptionalParameterWithDefaultValue(DistanceType, "DistanceType", "sigma"); |
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DefineOptionalParameterWithDefaultValue(EnergyMixingRule, "EnergyMixingRule", "geometric"); |
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DefineOptionalParameterWithDefaultValue(EnergyUnitScaling, "EnergyUnitScaling", 1.0); |
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DefineOptionalParameterWithDefaultValue(MetallicEnergyUnitScaling, "MetallicEnergyUnitScaling", 1.0); |
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DefineOptionalParameterWithDefaultValue(DistanceUnitScaling, "DistanceUnitScaling", 1.0); |
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DefineOptionalParameterWithDefaultValue(AngleUnitScaling, "AngleUnitScaling", 1.0); |
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DefineOptionalParameterWithDefaultValue(TorsionAngleConvention, "TorsionAngleConvention", "180 is trans"); |
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DefineOptionalParameterWithDefaultValue(TorsionAngleConvention, "TorsionAngleConvention", "180_is_trans"); |
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DefineOptionalParameterWithDefaultValue(vdw14scale, "vdW-14-scale", 0.0); |
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DefineOptionalParameterWithDefaultValue(electrostatic14scale, "electrostatic-14-scale", 0.0); |
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DefineOptionalParameterWithDefaultValue(dielectric, "dielectric", 1.0); |
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DefineOptionalParameterWithDefaultValue(electrostatic14scale, "electrostatic-14-scale", 0.0) |
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DefineOptionalParameterWithDefaultValue(GayBerneMu, "GayBerneMu", 2.0); |
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DefineOptionalParameterWithDefaultValue(GayBerneNu, "GayBerneNu", 1.0); |
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} |
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|
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|
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void ForceFieldOptions::makeFortranOptions(ForceOptions& fortranForceOptions){ |
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|
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fortranForceOptions.vdw14scale = this->getvdw14scale(); |
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fortranForceOptions.electrostatic14scale = this->getelectrostatic14scale(); |
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fortranForceOptions.GayBerneMu = this->getGayBerneMu(); |
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fortranForceOptions.GayBerneNu = this->getGayBerneNu(); |
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|
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|
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std::string DistanceMix = this->getDistanceMixingRule(); |
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toUpper(DistanceMix); |
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if(DistanceMix == "ARITHMETIC"){ |
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fortranForceOptions.DistanceMixingRule = ARITHMETIC_MIXING_RULE; |
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}else if(DistanceMix == "GEOMETRIC"){ |
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fortranForceOptions.DistanceMixingRule = GEOMETRIC_MIXING_RULE; |
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}else if(DistanceMix == "CUBIC"){ |
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fortranForceOptions.DistanceMixingRule = CUBIC_MIXING_RULE; |
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}else{ |
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fortranForceOptions.DistanceMixingRule = ARITHMETIC_MIXING_RULE; |
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} |
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std::string EnergyMix = this->getEnergyMixingRule(); |
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toUpper(EnergyMix); |
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if(EnergyMix == "ARITHMETIC"){ |
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fortranForceOptions.EnergyMixingRule = ARITHMETIC_MIXING_RULE; |
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}else if(EnergyMix == "GEOMETRIC"){ |
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fortranForceOptions.EnergyMixingRule = GEOMETRIC_MIXING_RULE; |
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}else if(EnergyMix == "HHG"){ |
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fortranForceOptions.EnergyMixingRule = HHG_MIXING_RULE; |
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}else{ |
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fortranForceOptions.EnergyMixingRule = GEOMETRIC_MIXING_RULE; |
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} |
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|
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|
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} |
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|
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} |
