--- trunk/src/io/ForceFieldOptions.cpp 2005/12/23 23:04:25 820 +++ trunk/src/io/ForceFieldOptions.cpp 2005/12/30 23:15:59 834 @@ -40,12 +40,12 @@ */ #define __C #include "io/ForceFieldOptions.hpp" -#include "UseTheForce/fForceOptions.h" -#include "UseTheForce/DarkSide/fForceOptions_interface.h" + namespace oopse { ForceFieldOptions::ForceFieldOptions() { DefineOptionalParameter(Name, "Name"); + DefineOptionalParameter(CutoffPolicy, "cutoffPolicy"); DefineOptionalParameterWithDefaultValue(vdWtype, "vdWtype", "Lennard-Jones"); DefineOptionalParameterWithDefaultValue(DistanceMixingRule, "DistanceMixingRule", "arithmetic"); DefineOptionalParameterWithDefaultValue(DistanceType, "DistanceType", "sigma"); @@ -60,13 +60,31 @@ namespace oopse { } - void ForceFieldOptions::tellFortranOptions(){ - ForceOptions fortranForceOptions; + void ForceFieldOptions::makeFortranOptions(ForceOptions& fortranForceOptions){ fortranForceOptions.vdw14scale = this->getvdw14scale(); - 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; + } + + } }