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Comparing:
trunk/src/io/ForceFieldOptions.hpp (file contents), Revision 981 by gezelter, Mon Jun 5 18:24:45 2006 UTC vs.
branches/development/src/io/ForceFieldOptions.hpp (file contents), Revision 1629 by gezelter, Wed Sep 14 21:15:17 2011 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 "types/DataHolder.hpp"
46   #include "utils/ParameterManager.hpp"
47   #include "utils/StringUtils.hpp"
48   #include "io/ParamConstraint.hpp"
48 – #define __C
49 – #include "UseTheForce/fForceOptions.h"
49  
50 < namespace oopse {
50 > namespace OpenMD {
51    
52 <  class ForceFieldOptions {
52 >  class ForceFieldOptions : public DataHolder {
53      DeclareParameter(Name, std::string);
54      DeclareParameter(vdWtype, std::string);
55      DeclareParameter(DistanceMixingRule, std::string);
# Line 58 | Line 57 | namespace oopse {
57      DeclareParameter(EnergyMixingRule, std::string);
58      DeclareParameter(CutoffPolicy, std::string);
59      DeclareParameter(EnergyUnitScaling, RealType);
60 +    DeclareParameter(MetallicEnergyUnitScaling, RealType);
61      DeclareParameter(DistanceUnitScaling, RealType);
62      DeclareParameter(AngleUnitScaling, RealType);
63      DeclareParameter(TorsionAngleConvention, std::string);
64 +    DeclareParameter(vdw12scale, RealType);
65 +    DeclareParameter(vdw13scale, RealType);
66      DeclareParameter(vdw14scale, RealType);
67 +    DeclareParameter(electrostatic12scale, RealType);
68 +    DeclareParameter(electrostatic13scale, RealType);
69      DeclareParameter(electrostatic14scale, RealType);
66 –    DeclareParameter(dielectric, RealType);
70      DeclareParameter(GayBerneMu, RealType);
71      DeclareParameter(GayBerneNu, RealType);
72 +    DeclareParameter(EAMMixingMethod, std::string);
73      
74    public:
75      ForceFieldOptions();
# Line 79 | Line 83 | namespace oopse {
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 +      CheckParameter(EAMMixingMethod, isEqualIgnoreCase(std::string("JOHNSON")) || isEqualIgnoreCase(std::string("DAW")));
87     }
88      
89      bool setData(const std::string& keyword, const std::string& value) {
# Line 95 | Line 100 | namespace oopse {
100          } else{
101            result = i->second->setData(value);
102          }
103 +
104 +        if (!result) {
105 +          sprintf(painCave.errMsg,  
106 +                  "Unrecognized data type for keyword: %s = %s\n",
107 +                  keyword.c_str(), value.c_str() );
108 +          painCave.isFatal = 1;
109 +          simError();                  
110 +        }
111        } else {
112          sprintf(painCave.errMsg,  "%s is an unrecognized keyword\n", keyword.c_str() );
113          painCave.isFatal = 0;
# Line 104 | Line 117 | namespace oopse {
117        return result;
118      }
119  
107 –    void makeFortranOptions(ForceOptions & fortranForceOptions);
120    private:
121      typedef std::map<std::string, ParameterBase*> ParamMap;
122      ParamMap parameters_;                  

Comparing:
trunk/src/io/ForceFieldOptions.hpp (property svn:keywords), Revision 981 by gezelter, Mon Jun 5 18:24:45 2006 UTC vs.
branches/development/src/io/ForceFieldOptions.hpp (property svn:keywords), Revision 1629 by gezelter, Wed Sep 14 21:15:17 2011 UTC

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