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root/OpenMD/trunk/src/io/ForceFieldOptions.hpp
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Comparing trunk/src/io/ForceFieldOptions.hpp (file contents):
Revision 765 by gezelter, Mon Nov 21 22:59:36 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
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, "arithmetic");
55 <        }
56 <        
57 <        ForceFieldOptions(const ForceFieldOptions&);
58 <        ForceFieldOptions& operator = (const ForceFieldOptions&);
59 <
60 <        void validateOptions() {
61 <          CheckParameter(MixingRule, isEqualIgnoreCase(std::string("arithmetic")) || isEqualIgnoreCase(std::string("geometric")));
62 <
63 <        }
64 <
65 <        bool setData(const std::string& keyword, const std::string& value);
66 <
67 <    private:
68 <        typedef std::map<std::string, ParameterBase*> ParamMap;
69 <        ParamMap parameters_;                  
70 <  };
71 <  
72 < }
73 <
74 < #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 __OPENMD_C
49 > #include "UseTheForce/fForceOptions.h"
50 >
51 > namespace OpenMD {
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, RealType);
61 >    DeclareParameter(MetallicEnergyUnitScaling, RealType);
62 >    DeclareParameter(DistanceUnitScaling, RealType);
63 >    DeclareParameter(AngleUnitScaling, RealType);
64 >    DeclareParameter(TorsionAngleConvention, std::string);
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();
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")) || 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")));
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(isInteger(value)){
93 >          int ival = lexi_cast<int>(value);
94 >          result = i->second->setData(ival);
95 >        }      
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);
101 >        }
102 >      } else {
103 >        sprintf(painCave.errMsg,  "%s is an unrecognized keyword\n", keyword.c_str() );
104 >        painCave.isFatal = 0;
105 >        simError();        
106 >      }
107 >      
108 >      return result;
109 >    }
110 >
111 >    void makeFortranOptions(ForceOptions & fortranForceOptions);
112 >  private:
113 >    typedef std::map<std::string, ParameterBase*> ParamMap;
114 >    ParamMap parameters_;                  
115 >  };
116 >  
117 > }
118 > #endif

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