--- trunk/src/io/ForceFieldOptions.hpp 2006/06/01 18:06:33 980 +++ trunk/src/io/ForceFieldOptions.hpp 2006/06/05 18:24:45 981 @@ -64,6 +64,8 @@ namespace oopse { DeclareParameter(vdw14scale, RealType); DeclareParameter(electrostatic14scale, RealType); DeclareParameter(dielectric, RealType); + DeclareParameter(GayBerneMu, RealType); + DeclareParameter(GayBerneNu, RealType); public: ForceFieldOptions(); @@ -72,9 +74,9 @@ 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"))); }