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root/OpenMD/trunk/src/io/ForceFieldOptions.hpp
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Comparing trunk/src/io/ForceFieldOptions.hpp (file contents):
Revision 788 by gezelter, Mon Dec 5 22:23:57 2005 UTC vs.
Revision 1390 by gezelter, Wed Nov 25 20:02:06 2009 UTC

# Line 6 | Line 6
6   * redistribute this software in source and binary code form, provided
7   * that the following conditions are met:
8   *
9 < * 1. Acknowledgement of the program authors must be made in any
10 < *    publication of scientific results based in part on use of the
11 < *    program.  An acceptable form of acknowledgement is citation of
12 < *    the article in which the program was described (Matthew
13 < *    A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher
14 < *    J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented
15 < *    Parallel Simulation Engine for Molecular Dynamics,"
16 < *    J. Comput. Chem. 26, pp. 252-271 (2005))
17 < *
18 < * 2. Redistributions of source code must retain the above copyright
9 > * 1. Redistributions of source code must retain the above copyright
10   *    notice, this list of conditions and the following disclaimer.
11   *
12 < * 3. Redistributions in binary form must reproduce the above copyright
12 > * 2. Redistributions in binary form must reproduce the above copyright
13   *    notice, this list of conditions and the following disclaimer in the
14   *    documentation and/or other materials provided with the
15   *    distribution.
# Line 37 | Line 28
28   * arising out of the use of or inability to use software, even if the
29   * University of Notre Dame has been advised of the possibility of
30   * such damages.
31 + *
32 + * SUPPORT OPEN SCIENCE!  If you use OpenMD or its source code in your
33 + * research, please cite the appropriate papers when you publish your
34 + * work.  Good starting points are:
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).                        
40   */
41  
42   #ifndef IO_FORCEFIELDOPTIONS_HPP
# Line 45 | Line 45
45   #include "utils/ParameterManager.hpp"
46   #include "utils/StringUtils.hpp"
47   #include "io/ParamConstraint.hpp"
48 + #define __OPENMD_C
49 + #include "UseTheForce/fForceOptions.h"
50  
51 < namespace oopse {
51 > namespace OpenMD {
52    
53    class ForceFieldOptions {
54      DeclareParameter(Name, std::string);
# Line 54 | Line 56 | namespace oopse {
56      DeclareParameter(DistanceMixingRule, std::string);
57      DeclareParameter(DistanceType, std::string);
58      DeclareParameter(EnergyMixingRule, std::string);
59 <    DeclareParameter(EnergyUnitScaling, double);
60 <    DeclareParameter(DistanceUnitScaling, double);
61 <    DeclareParameter(AngleUnitScaling, double);
59 >    DeclareParameter(CutoffPolicy, std::string);
60 >    DeclareParameter(EnergyUnitScaling, RealType);
61 >    DeclareParameter(MetallicEnergyUnitScaling, RealType);
62 >    DeclareParameter(DistanceUnitScaling, RealType);
63 >    DeclareParameter(AngleUnitScaling, RealType);
64      DeclareParameter(TorsionAngleConvention, std::string);
65 <    DeclareParameter(vdw14scale, double);
66 <    DeclareParameter(electrostatic14scale, double);
67 <    DeclareParameter(dielectric, double);
65 >    DeclareParameter(vdw12scale, RealType);
66 >    DeclareParameter(vdw13scale, RealType);
67 >    DeclareParameter(vdw14scale, RealType);
68 >    DeclareParameter(electrostatic12scale, RealType);
69 >    DeclareParameter(electrostatic13scale, RealType);
70 >    DeclareParameter(electrostatic14scale, RealType);
71 >    DeclareParameter(GayBerneMu, RealType);
72 >    DeclareParameter(GayBerneNu, RealType);
73      
74    public:
75 <    ForceFieldOptions() {
67 <      DefineOptionalParameter(Name, "Name");
68 <      DefineOptionalParameterWithDefaultValue(vdWtype, "vdWtype", "Lennard-Jones");
69 <      DefineOptionalParameterWithDefaultValue(DistanceMixingRule, "DistanceMixingRule", "arithmetic");
70 <      DefineOptionalParameterWithDefaultValue(DistanceType, "DistanceType", "sigma");
71 <      DefineOptionalParameterWithDefaultValue(EnergyMixingRule, "EnergyMixingRule", "geometric");
72 <      DefineOptionalParameterWithDefaultValue(EnergyUnitScaling, "EnergyUnitScaling", 1.0);
73 <      DefineOptionalParameterWithDefaultValue(DistanceUnitScaling, "DistanceUnitScaling", 1.0);
74 <      DefineOptionalParameterWithDefaultValue(AngleUnitScaling, "AngleUnitScaling", 1.0);
75 <      DefineOptionalParameterWithDefaultValue(TorsionAngleConvention, "TorsionAngleConvention", "180 is trans");
76 <      DefineOptionalParameterWithDefaultValue(vdw14scale, "vdW-14-scale", 0.0);
77 <      DefineOptionalParameterWithDefaultValue(electrostatic14scale, "electrostatic-14-scale", 0.0);
78 <      DefineOptionalParameterWithDefaultValue(dielectric, "dielectric", 1.0);
79 <    }
80 <        
75 >    ForceFieldOptions();
76      ForceFieldOptions(const ForceFieldOptions&);
77      ForceFieldOptions& operator = (const ForceFieldOptions&);
78      
79      void validateOptions() {
80        CheckParameter(vdWtype, isEqualIgnoreCase(std::string("Lennard-Jones")));
81 <      CheckParameter(DistanceMixingRule, isEqualIgnoreCase(std::string("arithmetic")) || isEqualIgnoreCase(std::string("geometric")));
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")));
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 <    }
85 >      CheckParameter(CutoffPolicy, isEqualIgnoreCase(std::string("MIX")) || isEqualIgnoreCase(std::string("MAX")) || isEqualIgnoreCase(std::string("TRADITIONAL")));
86 >   }
87      
88      bool setData(const std::string& keyword, const std::string& value) {
89        bool result;
90        ParamMap::iterator i =parameters_.find(keyword);
91        if (i != parameters_.end()) {
92 <        if(isType<int>(value)){
92 >        if(isInteger(value)){
93            int ival = lexi_cast<int>(value);
94            result = i->second->setData(ival);
95          }      
96 <        else if (isType<double>(value)){
97 <          double dval = lexi_cast<double>(value);
96 >        else if (isType<RealType>(value)){
97 >          RealType dval = lexi_cast<RealType>(value);
98            result = i->second->setData(dval);
99          } else{
100            result = i->second->setData(value);
# Line 111 | Line 107 | namespace oopse {
107        
108        return result;
109      }
110 <    
110 >
111 >    void makeFortranOptions(ForceOptions & fortranForceOptions);
112    private:
113      typedef std::map<std::string, ParameterBase*> ParamMap;
114      ParamMap parameters_;                  

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