--- trunk/src/io/ForceFieldOptions.cpp 2005/12/08 22:05:16 805 +++ trunk/src/io/ForceFieldOptions.cpp 2005/12/30 23:15:59 834 @@ -38,12 +38,14 @@ * University of Notre Dame has been advised of the possibility of * such damages. */ - +#define __C #include "io/ForceFieldOptions.hpp" + namespace oopse { ForceFieldOptions::ForceFieldOptions() { DefineOptionalParameter(Name, "Name"); + DefineOptionalParameter(CutoffPolicy, "cutoffPolicy"); DefineOptionalParameterWithDefaultValue(vdWtype, "vdWtype", "Lennard-Jones"); DefineOptionalParameterWithDefaultValue(DistanceMixingRule, "DistanceMixingRule", "arithmetic"); DefineOptionalParameterWithDefaultValue(DistanceType, "DistanceType", "sigma"); @@ -57,4 +59,32 @@ namespace oopse { DefineOptionalParameterWithDefaultValue(dielectric, "dielectric", 1.0); } + + void ForceFieldOptions::makeFortranOptions(ForceOptions& fortranForceOptions){ + + fortranForceOptions.vdw14scale = this->getvdw14scale(); + fortranForceOptions.electrostatic14scale = this->getelectrostatic14scale(); + + 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{ + fortranForceOptions.DistanceMixingRule = ARITHMETIC_MIXING_RULE; + } + std::string EnergyMix = this->getEnergyMixingRule(); + toUpper(EnergyMix); + if(EnergyMix == "ARITHMETIC"){ + fortranForceOptions.EnergyMixingRule = ARITHMETIC_MIXING_RULE; + }else if(EnergyMix == "GEOMETRIC"){ + fortranForceOptions.EnergyMixingRule = GEOMETRIC_MIXING_RULE; + }else{ + fortranForceOptions.EnergyMixingRule = GEOMETRIC_MIXING_RULE; + } + + + } + }