--- trunk/src/io/ForceFieldOptions.cpp 2006/07/16 02:48:00 1005 +++ trunk/src/io/ForceFieldOptions.cpp 2008/09/10 18:11:32 1287 @@ -51,12 +51,16 @@ namespace oopse { DefineOptionalParameterWithDefaultValue(DistanceType, "DistanceType", "sigma"); DefineOptionalParameterWithDefaultValue(EnergyMixingRule, "EnergyMixingRule", "geometric"); DefineOptionalParameterWithDefaultValue(EnergyUnitScaling, "EnergyUnitScaling", 1.0); + DefineOptionalParameterWithDefaultValue(MetallicEnergyUnitScaling, "MetallicEnergyUnitScaling", 1.0); DefineOptionalParameterWithDefaultValue(DistanceUnitScaling, "DistanceUnitScaling", 1.0); DefineOptionalParameterWithDefaultValue(AngleUnitScaling, "AngleUnitScaling", 1.0); DefineOptionalParameterWithDefaultValue(TorsionAngleConvention, "TorsionAngleConvention", "180_is_trans"); + DefineOptionalParameterWithDefaultValue(vdw12scale, "vdW-12-scale", 0.0); + DefineOptionalParameterWithDefaultValue(vdw13scale, "vdW-13-scale", 0.0); DefineOptionalParameterWithDefaultValue(vdw14scale, "vdW-14-scale", 0.0); + DefineOptionalParameterWithDefaultValue(electrostatic12scale, "electrostatic-12-scale", 0.0) + DefineOptionalParameterWithDefaultValue(electrostatic13scale, "electrostatic-13-scale", 0.0) DefineOptionalParameterWithDefaultValue(electrostatic14scale, "electrostatic-14-scale", 0.0) - DefineOptionalParameterWithDefaultValue(dielectric, "dielectric", 1.0); DefineOptionalParameterWithDefaultValue(GayBerneMu, "GayBerneMu", 2.0); DefineOptionalParameterWithDefaultValue(GayBerneNu, "GayBerneNu", 1.0); } @@ -64,7 +68,11 @@ namespace oopse { void ForceFieldOptions::makeFortranOptions(ForceOptions& fortranForceOptions){ + fortranForceOptions.vdw12scale = this->getvdw12scale(); + fortranForceOptions.vdw13scale = this->getvdw13scale(); fortranForceOptions.vdw14scale = this->getvdw14scale(); + fortranForceOptions.electrostatic12scale = this->getelectrostatic12scale(); + fortranForceOptions.electrostatic13scale = this->getelectrostatic13scale(); fortranForceOptions.electrostatic14scale = this->getelectrostatic14scale(); fortranForceOptions.GayBerneMu = this->getGayBerneMu(); fortranForceOptions.GayBerneNu = this->getGayBerneNu();