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root/OpenMD/branches/development/src/io/ForceFieldOptions.hpp
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Comparing branches/development/src/io/ForceFieldOptions.hpp (file contents):
Revision 1465 by chuckv, Fri Jul 9 23:08:25 2010 UTC vs.
Revision 1530 by gezelter, Tue Dec 28 21:47:55 2010 UTC

# Line 42 | Line 42
42   #ifndef IO_FORCEFIELDOPTIONS_HPP
43   #define IO_FORCEFIELDOPTIONS_HPP
44   #include "utils/simError.h"
45 + #include "types/DataHolder.hpp"
46   #include "utils/ParameterManager.hpp"
47   #include "utils/StringUtils.hpp"
48   #include "io/ParamConstraint.hpp"
48 – #define __OPENMD_C
49 – #include "UseTheForce/fForceOptions.h"
49  
50   namespace OpenMD {
51    
52 <  class ForceFieldOptions {
52 >  class ForceFieldOptions : public DataHolder {
53      DeclareParameter(Name, std::string);
54      DeclareParameter(vdWtype, std::string);
55      DeclareParameter(DistanceMixingRule, std::string);
# Line 70 | Line 69 | namespace OpenMD {
69      DeclareParameter(electrostatic14scale, RealType);
70      DeclareParameter(GayBerneMu, RealType);
71      DeclareParameter(GayBerneNu, RealType);
72 +    DeclareParameter(EAMMixingMethod, std::string);
73      
74    public:
75      ForceFieldOptions();
# Line 83 | Line 83 | namespace OpenMD {
83        CheckParameter(EnergyMixingRule, isEqualIgnoreCase(std::string("arithmetic")) || isEqualIgnoreCase(std::string("geometric")) || isEqualIgnoreCase(std::string("hhg")));
84        CheckParameter(TorsionAngleConvention, isEqualIgnoreCase(std::string("180 is trans")) || isEqualIgnoreCase(std::string("0 is trans")));
85        CheckParameter(CutoffPolicy, isEqualIgnoreCase(std::string("MIX")) || isEqualIgnoreCase(std::string("MAX")) || isEqualIgnoreCase(std::string("TRADITIONAL")));
86 +      CheckParameter(EAMMixingMethod, isEqualIgnoreCase(std::string("JOHNSON")) || isEqualIgnoreCase(std::string("DAW")));
87     }
88      
89      bool setData(const std::string& keyword, const std::string& value) {
# Line 108 | Line 109 | namespace OpenMD {
109        return result;
110      }
111  
111 –    void makeFortranOptions(ForceOptions & fortranForceOptions);
112    private:
113      typedef std::map<std::string, ParameterBase*> ParamMap;
114      ParamMap parameters_;                  

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