--- trunk/src/io/ForceFieldOptions.cpp 2006/01/12 14:31:33 850 +++ trunk/src/io/ForceFieldOptions.cpp 2006/06/06 17:43:28 983 @@ -55,8 +55,10 @@ namespace oopse { DefineOptionalParameterWithDefaultValue(AngleUnitScaling, "AngleUnitScaling", 1.0); DefineOptionalParameterWithDefaultValue(TorsionAngleConvention, "TorsionAngleConvention", "180_is_trans"); DefineOptionalParameterWithDefaultValue(vdw14scale, "vdW-14-scale", 0.0); - DefineOptionalParameterWithDefaultValue(electrostatic14scale, "electrostatic-14-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); } @@ -64,13 +66,19 @@ namespace oopse { fortranForceOptions.vdw14scale = this->getvdw14scale(); fortranForceOptions.electrostatic14scale = this->getelectrostatic14scale(); + fortranForceOptions.GayBerneMu = this->getGayBerneMu(); + fortranForceOptions.GayBerneNu = this->getGayBerneNu(); + std::cout << "GBM = " << fortranForceOptions.GayBerneMu << " GBN = " << fortranForceOptions.GayBerneNu << std::endl; + std::string DistanceMix = this->getDistanceMixingRule(); toUpper(DistanceMix); if(DistanceMix == "ARITHMETIC"){ fortranForceOptions.DistanceMixingRule = ARITHMETIC_MIXING_RULE; }else if(DistanceMix == "GEOMETRIC"){ fortranForceOptions.DistanceMixingRule = GEOMETRIC_MIXING_RULE; + }else if(DistanceMix == "CUBIC"){ + fortranForceOptions.DistanceMixingRule = CUBIC_MIXING_RULE; }else{ fortranForceOptions.DistanceMixingRule = ARITHMETIC_MIXING_RULE; } @@ -80,6 +88,8 @@ namespace oopse { fortranForceOptions.EnergyMixingRule = ARITHMETIC_MIXING_RULE; }else if(EnergyMix == "GEOMETRIC"){ fortranForceOptions.EnergyMixingRule = GEOMETRIC_MIXING_RULE; + }else if(EnergyMix == "HHG"){ + fortranForceOptions.EnergyMixingRule = HHG_MIXING_RULE; }else{ fortranForceOptions.EnergyMixingRule = GEOMETRIC_MIXING_RULE; }