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root/OpenMD/trunk/src/io/ForceFieldOptions.hpp
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Comparing trunk/src/io/ForceFieldOptions.hpp (file contents):
Revision 822 by chuckv, Wed Dec 28 21:44:06 2005 UTC vs.
Revision 1050 by chrisfen, Fri Sep 22 22:19:59 2006 UTC

# Line 56 | Line 56 | namespace oopse {
56      DeclareParameter(DistanceMixingRule, std::string);
57      DeclareParameter(DistanceType, std::string);
58      DeclareParameter(EnergyMixingRule, std::string);
59 <    DeclareParameter(EnergyUnitScaling, double);
60 <    DeclareParameter(DistanceUnitScaling, double);
61 <    DeclareParameter(AngleUnitScaling, double);
59 >    DeclareParameter(CutoffPolicy, std::string);
60 >    DeclareParameter(EnergyUnitScaling, RealType);
61 >    DeclareParameter(DistanceUnitScaling, RealType);
62 >    DeclareParameter(AngleUnitScaling, RealType);
63      DeclareParameter(TorsionAngleConvention, std::string);
64 <    DeclareParameter(vdw14scale, double);
65 <    DeclareParameter(electrostatic14scale, double);
66 <    DeclareParameter(dielectric, double);
64 >    DeclareParameter(vdw14scale, RealType);
65 >    DeclareParameter(electrostatic14scale, RealType);
66 >    DeclareParameter(GayBerneMu, RealType);
67 >    DeclareParameter(GayBerneNu, RealType);
68      
69    public:
70      ForceFieldOptions();
# Line 71 | Line 73 | namespace oopse {
73      
74      void validateOptions() {
75        CheckParameter(vdWtype, isEqualIgnoreCase(std::string("Lennard-Jones")));
76 <      CheckParameter(DistanceMixingRule, isEqualIgnoreCase(std::string("arithmetic")) || isEqualIgnoreCase(std::string("geometric")));
76 >      CheckParameter(DistanceMixingRule, isEqualIgnoreCase(std::string("arithmetic")) || isEqualIgnoreCase(std::string("geometric")) || isEqualIgnoreCase(std::string("cubic")));
77        CheckParameter(DistanceType, isEqualIgnoreCase(std::string("sigma")) || isEqualIgnoreCase(std::string("Rmin")));
78 <      CheckParameter(EnergyMixingRule, isEqualIgnoreCase(std::string("arithmetic")) || isEqualIgnoreCase(std::string("geometric")));
78 >      CheckParameter(EnergyMixingRule, isEqualIgnoreCase(std::string("arithmetic")) || isEqualIgnoreCase(std::string("geometric")) || isEqualIgnoreCase(std::string("hhg")));
79        CheckParameter(TorsionAngleConvention, isEqualIgnoreCase(std::string("180 is trans")) || isEqualIgnoreCase(std::string("0 is trans")));
80 <    }
80 >      CheckParameter(CutoffPolicy, isEqualIgnoreCase(std::string("MIX")) || isEqualIgnoreCase(std::string("MAX")) || isEqualIgnoreCase(std::string("TRADITIONAL")));
81 >   }
82      
83      bool setData(const std::string& keyword, const std::string& value) {
84        bool result;
85        ParamMap::iterator i =parameters_.find(keyword);
86        if (i != parameters_.end()) {
87 <        if(isType<int>(value)){
87 >        if(isInteger(value)){
88            int ival = lexi_cast<int>(value);
89            result = i->second->setData(ival);
90          }      
91 <        else if (isType<double>(value)){
92 <          double dval = lexi_cast<double>(value);
91 >        else if (isType<RealType>(value)){
92 >          RealType dval = lexi_cast<RealType>(value);
93            result = i->second->setData(dval);
94          } else{
95            result = i->second->setData(value);

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