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root/OpenMD/trunk/src/io/ForceFieldOptions.hpp
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Comparing trunk/src/io/ForceFieldOptions.hpp (file contents):
Revision 1548 by gezelter, Wed Apr 20 20:14:11 2011 UTC vs.
Revision 1782 by gezelter, Wed Aug 22 02:28:28 2012 UTC

# Line 36 | Line 36
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).                        
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);
# Line 70 | Line 70 | namespace OpenMD {
70      DeclareParameter(electrostatic14scale, RealType);
71      DeclareParameter(GayBerneMu, RealType);
72      DeclareParameter(GayBerneNu, RealType);
73 +    DeclareParameter(EAMMixingMethod, std::string);
74      
75    public:
76      ForceFieldOptions();
# Line 81 | Line 82 | namespace OpenMD {
82        CheckParameter(DistanceMixingRule, isEqualIgnoreCase(std::string("arithmetic")) || isEqualIgnoreCase(std::string("geometric")) || isEqualIgnoreCase(std::string("cubic")));
83        CheckParameter(DistanceType, isEqualIgnoreCase(std::string("sigma")) || isEqualIgnoreCase(std::string("Rmin")));
84        CheckParameter(EnergyMixingRule, isEqualIgnoreCase(std::string("arithmetic")) || isEqualIgnoreCase(std::string("geometric")) || isEqualIgnoreCase(std::string("hhg")));
85 <      CheckParameter(TorsionAngleConvention, isEqualIgnoreCase(std::string("180 is trans")) || isEqualIgnoreCase(std::string("0 is trans")));
85 >      CheckParameter(TorsionAngleConvention, isEqualIgnoreCase(std::string("180_is_trans")) || isEqualIgnoreCase(std::string("0_is_trans")));
86        CheckParameter(CutoffPolicy, isEqualIgnoreCase(std::string("MIX")) || isEqualIgnoreCase(std::string("MAX")) || isEqualIgnoreCase(std::string("TRADITIONAL")));
87 +      CheckParameter(EAMMixingMethod, isEqualIgnoreCase(std::string("JOHNSON")) || isEqualIgnoreCase(std::string("DAW")));
88     }
89      
90      bool setData(const std::string& keyword, const std::string& value) {
# Line 116 | Line 118 | namespace OpenMD {
118        return result;
119      }
120  
119 –    void makeFortranOptions(ForceOptions & fortranForceOptions);
121    private:
122      typedef std::map<std::string, ParameterBase*> ParamMap;
123      ParamMap parameters_;                  

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