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root/OpenMD/trunk/src/io/ForceFieldOptions.hpp
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Comparing trunk/src/io/ForceFieldOptions.hpp (file contents):
Revision 789 by tim, Mon Dec 5 23:37:56 2005 UTC vs.
Revision 963 by tim, Wed May 17 21:51:42 2006 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(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(dielectric, RealType);
67      
68    public:
69      ForceFieldOptions();
# Line 73 | 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;
84        ParamMap::iterator i =parameters_.find(keyword);
85        if (i != parameters_.end()) {
86 <        if(isType<int>(value)){
86 >        if(isInteger(value)){
87            int ival = lexi_cast<int>(value);
88            result = i->second->setData(ival);
89          }      
90 <        else if (isType<double>(value)){
91 <          double dval = lexi_cast<double>(value);
90 >        else if (isType<RealType>(value)){
91 >          RealType dval = lexi_cast<RealType>(value);
92            result = i->second->setData(dval);
93          } else{
94            result = i->second->setData(value);
# Line 97 | 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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