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root/OpenMD/trunk/src/io/ForceFieldOptions.hpp
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Comparing trunk/src/io/ForceFieldOptions.hpp (file contents):
Revision 820 by chuckv, Fri Dec 23 23:04:25 2005 UTC vs.
Revision 834 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 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;
# Line 97 | Line 101 | namespace oopse {
101        
102        return result;
103      }
104 <
105 <    void tellFortranOptions();
104 >
105 >    void makeFortranOptions(ForceOptions & fortranForceOptions);
106    private:
107      typedef std::map<std::string, ParameterBase*> ParamMap;
108      ParamMap parameters_;                  

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