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root/OpenMD/trunk/src/io/ForceFieldOptions.hpp
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Comparing trunk/src/io/ForceFieldOptions.hpp (file contents):
Revision 750 by tim, Thu Nov 17 18:35:32 2005 UTC vs.
Revision 834 by chuckv, Fri Dec 30 23:15:59 2005 UTC

# Line 39 | Line 39
39   * such damages.
40   */
41  
42 < #ifndef IO_FORCEFIELDOPTIONS_HPP
43 < #define IO_FORCEFIELDOPTIONS_HPP
44 < #include "utils/simError.h"
45 < #include "utils/ParameterManager.hpp"
46 < #include "io/ParamConstraint.hpp"
47 < namespace oopse {
48 <  
49 <  class ForceFieldOptions {
50 <    DeclareParameter(MixingRule, std::string);
51 <
52 <    public:
53 <        ForceFieldOptions() {
54 <          DefineOptionalParameter(MixingRule, "arthimatic");
55 <        }
56 <        
57 <        ForceFieldOptions(const ForceFieldOptions&);
58 <        ForceFieldOptions& operator = (const ForceFieldOptions&);
59 <
60 <        void validateOptions() {
61 <          CheckParameter(MixingRule, isEqualIgnoreCase(std::string("arthimatic")) ||
62 <                 isEqualIgnoreCase(std::string("geometric")));
63 <
64 <        }
65 <
66 <        bool setData(const std::string& keyword, const std::string& value);
67 <
68 <    private:
69 <        typedef std::map<std::string, ParameterBase*> ParamMap;
70 <        ParamMap parameters_;                  
71 <  };
72 <  
73 < }
74 <
75 < #endif
42 > #ifndef IO_FORCEFIELDOPTIONS_HPP
43 > #define IO_FORCEFIELDOPTIONS_HPP
44 > #include "utils/simError.h"
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 >  
53 >  class ForceFieldOptions {
54 >    DeclareParameter(Name, std::string);
55 >    DeclareParameter(vdWtype, std::string);
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);
63 >    DeclareParameter(TorsionAngleConvention, std::string);
64 >    DeclareParameter(vdw14scale, double);
65 >    DeclareParameter(electrostatic14scale, double);
66 >    DeclareParameter(dielectric, double);
67 >    
68 >  public:
69 >    ForceFieldOptions();
70 >    ForceFieldOptions(const ForceFieldOptions&);
71 >    ForceFieldOptions& operator = (const ForceFieldOptions&);
72 >    
73 >    void validateOptions() {
74 >      CheckParameter(vdWtype, isEqualIgnoreCase(std::string("Lennard-Jones")));
75 >      CheckParameter(DistanceMixingRule, isEqualIgnoreCase(std::string("arithmetic")) || isEqualIgnoreCase(std::string("geometric")));
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 >      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)){
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);
92 >          result = i->second->setData(dval);
93 >        } else{
94 >          result = i->second->setData(value);
95 >        }
96 >      } else {
97 >        sprintf(painCave.errMsg,  "%s is an unrecognized keyword\n", keyword.c_str() );
98 >        painCave.isFatal = 0;
99 >        simError();        
100 >      }
101 >      
102 >      return result;
103 >    }
104 >
105 >    void makeFortranOptions(ForceOptions & fortranForceOptions);
106 >  private:
107 >    typedef std::map<std::string, ParameterBase*> ParamMap;
108 >    ParamMap parameters_;                  
109 >  };
110 >  
111 > }
112 > #endif

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