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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 1528 by gezelter, Fri Dec 17 20:11:05 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"
# Line 50 | Line 51 | namespace OpenMD {
51  
52   namespace OpenMD {
53    
54 <  class ForceFieldOptions {
54 >  class ForceFieldOptions : public DataHolder {
55      DeclareParameter(Name, std::string);
56      DeclareParameter(vdWtype, std::string);
57      DeclareParameter(DistanceMixingRule, std::string);
# Line 70 | Line 71 | namespace OpenMD {
71      DeclareParameter(electrostatic14scale, RealType);
72      DeclareParameter(GayBerneMu, RealType);
73      DeclareParameter(GayBerneNu, RealType);
74 +    DeclareParameter(EAMMixingMethod, std::string);
75      
76    public:
77      ForceFieldOptions();
# Line 83 | Line 85 | namespace OpenMD {
85        CheckParameter(EnergyMixingRule, isEqualIgnoreCase(std::string("arithmetic")) || isEqualIgnoreCase(std::string("geometric")) || isEqualIgnoreCase(std::string("hhg")));
86        CheckParameter(TorsionAngleConvention, isEqualIgnoreCase(std::string("180 is trans")) || isEqualIgnoreCase(std::string("0 is trans")));
87        CheckParameter(CutoffPolicy, isEqualIgnoreCase(std::string("MIX")) || isEqualIgnoreCase(std::string("MAX")) || isEqualIgnoreCase(std::string("TRADITIONAL")));
88 +      CheckParameter(EAMMixingMethod, isEqualIgnoreCase(std::string("JOHNSON")) || isEqualIgnoreCase(std::string("DAW")));
89     }
90      
91      bool setData(const std::string& keyword, const std::string& value) {

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