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root/OpenMD/trunk/src/io/ForceFieldOptions.hpp
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Comparing trunk/src/io/ForceFieldOptions.hpp (file contents):
Revision 838 by tim, Mon Jan 9 19:11:52 2006 UTC vs.
Revision 1150 by chuckv, Fri Jul 6 18:14:35 2007 UTC

# Line 57 | Line 57 | namespace oopse {
57      DeclareParameter(DistanceType, std::string);
58      DeclareParameter(EnergyMixingRule, std::string);
59      DeclareParameter(CutoffPolicy, std::string);
60 <    DeclareParameter(EnergyUnitScaling, double);
61 <    DeclareParameter(DistanceUnitScaling, double);
62 <    DeclareParameter(AngleUnitScaling, double);
60 >    DeclareParameter(EnergyUnitScaling, RealType);
61 >    DeclareParameter(MetallicEnergyUnitScaling, RealType);
62 >    DeclareParameter(DistanceUnitScaling, RealType);
63 >    DeclareParameter(AngleUnitScaling, RealType);
64      DeclareParameter(TorsionAngleConvention, std::string);
65 <    DeclareParameter(vdw14scale, double);
66 <    DeclareParameter(electrostatic14scale, double);
67 <    DeclareParameter(dielectric, double);
65 >    DeclareParameter(vdw14scale, RealType);
66 >    DeclareParameter(electrostatic14scale, 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     }
# Line 87 | Line 89 | namespace oopse {
89            int ival = lexi_cast<int>(value);
90            result = i->second->setData(ival);
91          }      
92 <        else if (isType<double>(value)){
93 <          double dval = lexi_cast<double>(value);
92 >        else if (isType<RealType>(value)){
93 >          RealType dval = lexi_cast<RealType>(value);
94            result = i->second->setData(dval);
95          } else{
96            result = i->second->setData(value);

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