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root/OpenMD/trunk/src/io/ForceFieldOptions.hpp
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Comparing trunk/src/io/ForceFieldOptions.hpp (file contents):
Revision 1390 by gezelter, Wed Nov 25 20:02:06 2009 UTC vs.
Revision 2057 by gezelter, Tue Mar 3 15:22:26 2015 UTC

# Line 35 | Line 35
35   *                                                                      
36   * [1]  Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).            
37   * [2]  Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).          
38 < * [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008).          
39 < * [4]  Vardeman & Gezelter, in progress (2009).                        
38 > * [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008).          
39 > * [4]  Kuang & Gezelter,  J. Chem. Phys. 133, 164101 (2010).
40 > * [5]  Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
41   */
42  
43   #ifndef IO_FORCEFIELDOPTIONS_HPP
44   #define IO_FORCEFIELDOPTIONS_HPP
45   #include "utils/simError.h"
46 + #include "types/DataHolder.hpp"
47   #include "utils/ParameterManager.hpp"
48   #include "utils/StringUtils.hpp"
49   #include "io/ParamConstraint.hpp"
48 – #define __OPENMD_C
49 – #include "UseTheForce/fForceOptions.h"
50  
51   namespace OpenMD {
52    
53 <  class ForceFieldOptions {
53 >  class ForceFieldOptions : public DataHolder {
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);
59      DeclareParameter(EnergyUnitScaling, RealType);
60      DeclareParameter(MetallicEnergyUnitScaling, RealType);
61      DeclareParameter(DistanceUnitScaling, RealType);
# 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 81 | Line 81 | namespace OpenMD {
81        CheckParameter(DistanceMixingRule, isEqualIgnoreCase(std::string("arithmetic")) || isEqualIgnoreCase(std::string("geometric")) || isEqualIgnoreCase(std::string("cubic")));
82        CheckParameter(DistanceType, isEqualIgnoreCase(std::string("sigma")) || isEqualIgnoreCase(std::string("Rmin")));
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")));
84 >      CheckParameter(TorsionAngleConvention, isEqualIgnoreCase(std::string("180_is_trans")) || isEqualIgnoreCase(std::string("0_is_trans")));
85 >      CheckParameter(EAMMixingMethod, isEqualIgnoreCase(std::string("JOHNSON")) || isEqualIgnoreCase(std::string("DAW")));
86     }
87      
88      bool setData(const std::string& keyword, const std::string& value) {
89 <      bool result;
89 >      bool result(false);
90        ParamMap::iterator i =parameters_.find(keyword);
91        if (i != parameters_.end()) {
92          if(isInteger(value)){
# Line 99 | Line 99 | namespace OpenMD {
99          } else{
100            result = i->second->setData(value);
101          }
102 +
103 +        if (!result) {
104 +          sprintf(painCave.errMsg,  
105 +                  "Unrecognized data type for keyword: %s = %s\n",
106 +                  keyword.c_str(), value.c_str() );
107 +          painCave.isFatal = 1;
108 +          simError();                  
109 +        }
110        } else {
111          sprintf(painCave.errMsg,  "%s is an unrecognized keyword\n", keyword.c_str() );
112          painCave.isFatal = 0;
# Line 108 | Line 116 | namespace OpenMD {
116        return result;
117      }
118  
111 –    void makeFortranOptions(ForceOptions & fortranForceOptions);
119    private:
120      typedef std::map<std::string, ParameterBase*> ParamMap;
121      ParamMap parameters_;                  

Comparing trunk/src/io/ForceFieldOptions.hpp (property svn:keywords):
Revision 1390 by gezelter, Wed Nov 25 20:02:06 2009 UTC vs.
Revision 2057 by gezelter, Tue Mar 3 15:22:26 2015 UTC

# Line 0 | Line 1
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