--- trunk/src/io/ForceFieldOptions.hpp 2005/12/23 23:04:25 820 +++ trunk/src/io/ForceFieldOptions.hpp 2006/05/17 21:51:42 963 @@ -45,6 +45,8 @@ #include "utils/ParameterManager.hpp" #include "utils/StringUtils.hpp" #include "io/ParamConstraint.hpp" +#define __C +#include "UseTheForce/fForceOptions.h" namespace oopse { @@ -54,13 +56,14 @@ 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); public: ForceFieldOptions(); @@ -73,18 +76,19 @@ namespace oopse { CheckParameter(DistanceType, isEqualIgnoreCase(std::string("sigma")) || isEqualIgnoreCase(std::string("Rmin"))); CheckParameter(EnergyMixingRule, isEqualIgnoreCase(std::string("arithmetic")) || isEqualIgnoreCase(std::string("geometric"))); 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); @@ -97,8 +101,8 @@ namespace oopse { return result; } - - void tellFortranOptions(); + + void makeFortranOptions(ForceOptions & fortranForceOptions); private: typedef std::map ParamMap; ParamMap parameters_;