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root/group/trunk/OOPSE-2.0/src/io/ForceFieldOptions.hpp
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Comparing trunk/OOPSE-2.0/src/io/ForceFieldOptions.hpp (file contents):
Revision 2487 by gezelter, Mon Dec 5 22:23:57 2005 UTC vs.
Revision 2533 by chuckv, Fri Dec 30 23:15:59 2005 UTC

# Line 45 | Line 45
45   #include "utils/ParameterManager.hpp"
46   #include "utils/StringUtils.hpp"
47   #include "io/ParamConstraint.hpp"
48 + #define __C
49 + #include "UseTheForce/fForceOptions.h"
50  
51   namespace oopse {
52    
# Line 54 | Line 56 | namespace oopse {
56      DeclareParameter(DistanceMixingRule, std::string);
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);
# Line 63 | Line 66 | namespace oopse {
66      DeclareParameter(dielectric, double);
67      
68    public:
69 <    ForceFieldOptions() {
67 <      DefineOptionalParameter(Name, "Name");
68 <      DefineOptionalParameterWithDefaultValue(vdWtype, "vdWtype", "Lennard-Jones");
69 <      DefineOptionalParameterWithDefaultValue(DistanceMixingRule, "DistanceMixingRule", "arithmetic");
70 <      DefineOptionalParameterWithDefaultValue(DistanceType, "DistanceType", "sigma");
71 <      DefineOptionalParameterWithDefaultValue(EnergyMixingRule, "EnergyMixingRule", "geometric");
72 <      DefineOptionalParameterWithDefaultValue(EnergyUnitScaling, "EnergyUnitScaling", 1.0);
73 <      DefineOptionalParameterWithDefaultValue(DistanceUnitScaling, "DistanceUnitScaling", 1.0);
74 <      DefineOptionalParameterWithDefaultValue(AngleUnitScaling, "AngleUnitScaling", 1.0);
75 <      DefineOptionalParameterWithDefaultValue(TorsionAngleConvention, "TorsionAngleConvention", "180 is trans");
76 <      DefineOptionalParameterWithDefaultValue(vdw14scale, "vdW-14-scale", 0.0);
77 <      DefineOptionalParameterWithDefaultValue(electrostatic14scale, "electrostatic-14-scale", 0.0);
78 <      DefineOptionalParameterWithDefaultValue(dielectric, "dielectric", 1.0);
79 <    }
80 <        
69 >    ForceFieldOptions();
70      ForceFieldOptions(const ForceFieldOptions&);
71      ForceFieldOptions& operator = (const ForceFieldOptions&);
72      
# Line 87 | Line 76 | namespace oopse {
76        CheckParameter(DistanceType, isEqualIgnoreCase(std::string("sigma")) || isEqualIgnoreCase(std::string("Rmin")));
77        CheckParameter(EnergyMixingRule, isEqualIgnoreCase(std::string("arithmetic")) || isEqualIgnoreCase(std::string("geometric")));
78        CheckParameter(TorsionAngleConvention, isEqualIgnoreCase(std::string("180 is trans")) || isEqualIgnoreCase(std::string("0 is trans")));
79 <    }
79 >      CheckParameter(CutoffPolicy, isEqualIgnoreCase(std::string("MIX")) || isEqualIgnoreCase(std::string("MAX")) || isEqualIgnoreCase(std::string("TRADITIONAL")));
80 >   }
81      
82      bool setData(const std::string& keyword, const std::string& value) {
83        bool result;
# Line 111 | Line 101 | namespace oopse {
101        
102        return result;
103      }
104 <    
104 >
105 >    void makeFortranOptions(ForceOptions & fortranForceOptions);
106    private:
107      typedef std::map<std::string, ParameterBase*> ParamMap;
108      ParamMap parameters_;                  

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