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root/OpenMD/trunk/src/io/ForceFieldOptions.hpp
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Comparing trunk/src/io/ForceFieldOptions.hpp (file contents):
Revision 963 by tim, Wed May 17 21:51:42 2006 UTC vs.
Revision 1293 by chuckv, Sun Sep 14 01:32:26 2008 UTC

# Line 45 | Line 45
45   #include "utils/ParameterManager.hpp"
46   #include "utils/StringUtils.hpp"
47   #include "io/ParamConstraint.hpp"
48 < #define __C
48 > #define __OOPSE_C
49   #include "UseTheForce/fForceOptions.h"
50  
51   namespace oopse {
# Line 58 | Line 58 | namespace oopse {
58      DeclareParameter(EnergyMixingRule, std::string);
59      DeclareParameter(CutoffPolicy, std::string);
60      DeclareParameter(EnergyUnitScaling, RealType);
61 +    DeclareParameter(MetallicEnergyUnitScaling, RealType);
62      DeclareParameter(DistanceUnitScaling, RealType);
63      DeclareParameter(AngleUnitScaling, RealType);
64      DeclareParameter(TorsionAngleConvention, std::string);
65 +    DeclareParameter(vdw12scale, RealType);
66 +    DeclareParameter(vdw13scale, RealType);
67      DeclareParameter(vdw14scale, RealType);
68 +    DeclareParameter(electrostatic12scale, RealType);
69 +    DeclareParameter(electrostatic13scale, RealType);
70      DeclareParameter(electrostatic14scale, RealType);
71 <    DeclareParameter(dielectric, RealType);
71 >    DeclareParameter(GayBerneMu, RealType);
72 >    DeclareParameter(GayBerneNu, RealType);
73      
74    public:
75      ForceFieldOptions();
# Line 72 | Line 78 | namespace oopse {
78      
79      void validateOptions() {
80        CheckParameter(vdWtype, isEqualIgnoreCase(std::string("Lennard-Jones")));
81 <      CheckParameter(DistanceMixingRule, isEqualIgnoreCase(std::string("arithmetic")) || isEqualIgnoreCase(std::string("geometric")));
81 >      CheckParameter(DistanceMixingRule, isEqualIgnoreCase(std::string("arithmetic")) || isEqualIgnoreCase(std::string("geometric")) || isEqualIgnoreCase(std::string("cubic")));
82        CheckParameter(DistanceType, isEqualIgnoreCase(std::string("sigma")) || isEqualIgnoreCase(std::string("Rmin")));
83 <      CheckParameter(EnergyMixingRule, isEqualIgnoreCase(std::string("arithmetic")) || isEqualIgnoreCase(std::string("geometric")));
83 >      CheckParameter(EnergyMixingRule, isEqualIgnoreCase(std::string("arithmetic")) || isEqualIgnoreCase(std::string("geometric")) || isEqualIgnoreCase(std::string("hhg")));
84        CheckParameter(TorsionAngleConvention, isEqualIgnoreCase(std::string("180 is trans")) || isEqualIgnoreCase(std::string("0 is trans")));
85        CheckParameter(CutoffPolicy, isEqualIgnoreCase(std::string("MIX")) || isEqualIgnoreCase(std::string("MAX")) || isEqualIgnoreCase(std::string("TRADITIONAL")));
86     }

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