[ViewVC] Diff of: OpenMD/trunk/src/io/ForceFieldOptions.hpp

Comparing trunk/src/io/ForceFieldOptions.hpp (file contents):
Revision 963 by tim, Wed May 17 21:51:42 2006 UTC vs.
Revision 981 by gezelter, Mon Jun 5 18:24:45 2006 UTC

#	Line 64 \| Line 64 \| namespace oopse {
64		DeclareParameter(vdw14scale, RealType);
65		DeclareParameter(electrostatic14scale, RealType);
66		DeclareParameter(dielectric, RealType);
67	+	DeclareParameter(GayBerneMu, RealType);
68	+	DeclareParameter(GayBerneNu, RealType);
69
70		public:
71		ForceFieldOptions();
#	Line 72 \| Line 74 \| namespace oopse {
74
75		void validateOptions() {
76		CheckParameter(vdWtype, isEqualIgnoreCase(std::string("Lennard-Jones")));
77	<	CheckParameter(DistanceMixingRule, isEqualIgnoreCase(std::string("arithmetic")) \|\| isEqualIgnoreCase(std::string("geometric")));
77	>	CheckParameter(DistanceMixingRule, isEqualIgnoreCase(std::string("arithmetic")) \|\| isEqualIgnoreCase(std::string("geometric")) \|\| isEqualIgnoreCase(std::string("cubic")));
78		CheckParameter(DistanceType, isEqualIgnoreCase(std::string("sigma")) \|\| isEqualIgnoreCase(std::string("Rmin")));
79	<	CheckParameter(EnergyMixingRule, isEqualIgnoreCase(std::string("arithmetic")) \|\| isEqualIgnoreCase(std::string("geometric")));
79	>	CheckParameter(EnergyMixingRule, isEqualIgnoreCase(std::string("arithmetic")) \|\| isEqualIgnoreCase(std::string("geometric")) \|\| isEqualIgnoreCase(std::string("hhg")));
80		CheckParameter(TorsionAngleConvention, isEqualIgnoreCase(std::string("180 is trans")) \|\| isEqualIgnoreCase(std::string("0 is trans")));
81		CheckParameter(CutoffPolicy, isEqualIgnoreCase(std::string("MIX")) \|\| isEqualIgnoreCase(std::string("MAX")) \|\| isEqualIgnoreCase(std::string("TRADITIONAL")));
82		}

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