--- trunk/src/io/ForceFieldOptions.cpp 2005/12/08 22:05:16 805 +++ trunk/src/io/ForceFieldOptions.cpp 2005/12/28 21:44:06 822 @@ -38,8 +38,9 @@ * University of Notre Dame has been advised of the possibility of * such damages. */ - +#define __C #include "io/ForceFieldOptions.hpp" + namespace oopse { ForceFieldOptions::ForceFieldOptions() { @@ -57,4 +58,32 @@ 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; + } + + + } + }