--- trunk/src/io/ForceFieldOptions.hpp 2005/12/23 23:04:25 820 +++ trunk/src/io/ForceFieldOptions.hpp 2005/12/30 23:15:59 834 @@ -45,6 +45,8 @@ #include "utils/ParameterManager.hpp" #include "utils/StringUtils.hpp" #include "io/ParamConstraint.hpp" +#define __C +#include "UseTheForce/fForceOptions.h" namespace oopse { @@ -54,6 +56,7 @@ namespace oopse { DeclareParameter(DistanceMixingRule, std::string); DeclareParameter(DistanceType, std::string); DeclareParameter(EnergyMixingRule, std::string); + DeclareParameter(CutoffPolicy, std::string); DeclareParameter(EnergyUnitScaling, double); DeclareParameter(DistanceUnitScaling, double); DeclareParameter(AngleUnitScaling, double); @@ -73,7 +76,8 @@ 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; @@ -97,8 +101,8 @@ namespace oopse { return result; } - - void tellFortranOptions(); + + void makeFortranOptions(ForceOptions & fortranForceOptions); private: typedef std::map ParamMap; ParamMap parameters_;