--- trunk/src/io/ForceFieldOptions.hpp 2005/12/28 21:44:06 822 +++ trunk/src/io/ForceFieldOptions.hpp 2006/06/05 18:24:45 981 @@ -56,13 +56,16 @@ namespace oopse { DeclareParameter(DistanceMixingRule, std::string); DeclareParameter(DistanceType, std::string); DeclareParameter(EnergyMixingRule, std::string); - DeclareParameter(EnergyUnitScaling, double); - DeclareParameter(DistanceUnitScaling, double); - DeclareParameter(AngleUnitScaling, double); + DeclareParameter(CutoffPolicy, std::string); + DeclareParameter(EnergyUnitScaling, RealType); + DeclareParameter(DistanceUnitScaling, RealType); + DeclareParameter(AngleUnitScaling, RealType); DeclareParameter(TorsionAngleConvention, std::string); - DeclareParameter(vdw14scale, double); - DeclareParameter(electrostatic14scale, double); - DeclareParameter(dielectric, double); + DeclareParameter(vdw14scale, RealType); + DeclareParameter(electrostatic14scale, RealType); + DeclareParameter(dielectric, RealType); + DeclareParameter(GayBerneMu, RealType); + DeclareParameter(GayBerneNu, RealType); public: ForceFieldOptions(); @@ -71,22 +74,23 @@ namespace oopse { void validateOptions() { CheckParameter(vdWtype, isEqualIgnoreCase(std::string("Lennard-Jones"))); - CheckParameter(DistanceMixingRule, isEqualIgnoreCase(std::string("arithmetic")) || isEqualIgnoreCase(std::string("geometric"))); + CheckParameter(DistanceMixingRule, isEqualIgnoreCase(std::string("arithmetic")) || isEqualIgnoreCase(std::string("geometric")) || isEqualIgnoreCase(std::string("cubic"))); CheckParameter(DistanceType, isEqualIgnoreCase(std::string("sigma")) || isEqualIgnoreCase(std::string("Rmin"))); - CheckParameter(EnergyMixingRule, isEqualIgnoreCase(std::string("arithmetic")) || isEqualIgnoreCase(std::string("geometric"))); + CheckParameter(EnergyMixingRule, isEqualIgnoreCase(std::string("arithmetic")) || isEqualIgnoreCase(std::string("geometric")) || isEqualIgnoreCase(std::string("hhg"))); CheckParameter(TorsionAngleConvention, isEqualIgnoreCase(std::string("180 is trans")) || isEqualIgnoreCase(std::string("0 is trans"))); - } + CheckParameter(CutoffPolicy, isEqualIgnoreCase(std::string("MIX")) || isEqualIgnoreCase(std::string("MAX")) || isEqualIgnoreCase(std::string("TRADITIONAL"))); + } bool setData(const std::string& keyword, const std::string& value) { bool result; ParamMap::iterator i =parameters_.find(keyword); if (i != parameters_.end()) { - if(isType(value)){ + if(isInteger(value)){ int ival = lexi_cast(value); result = i->second->setData(ival); } - else if (isType(value)){ - double dval = lexi_cast(value); + else if (isType(value)){ + RealType dval = lexi_cast(value); result = i->second->setData(dval); } else{ result = i->second->setData(value);