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root/OpenMD/trunk/src/io/ForceFieldOptions.hpp
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Comparing trunk/src/io/ForceFieldOptions.hpp (file contents):
Revision 1287 by gezelter, Wed Sep 10 18:11:32 2008 UTC vs.
Revision 1782 by gezelter, Wed Aug 22 02:28:28 2012 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]  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 __C
49 – #include "UseTheForce/fForceOptions.h"
50  
51 < namespace oopse {
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 oopse {
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 oopse {
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 99 | Line 101 | namespace oopse {
101          } else{
102            result = i->second->setData(value);
103          }
104 +
105 +        if (!result) {
106 +          sprintf(painCave.errMsg,  
107 +                  "Unrecognized data type for keyword: %s = %s\n",
108 +                  keyword.c_str(), value.c_str() );
109 +          painCave.isFatal = 1;
110 +          simError();                  
111 +        }
112        } else {
113          sprintf(painCave.errMsg,  "%s is an unrecognized keyword\n", keyword.c_str() );
114          painCave.isFatal = 0;
# Line 108 | Line 118 | namespace oopse {
118        return result;
119      }
120  
111 –    void makeFortranOptions(ForceOptions & fortranForceOptions);
121    private:
122      typedef std::map<std::string, ParameterBase*> ParamMap;
123      ParamMap parameters_;                  

Comparing trunk/src/io/ForceFieldOptions.hpp (property svn:keywords):
Revision 1287 by gezelter, Wed Sep 10 18:11:32 2008 UTC vs.
Revision 1782 by gezelter, Wed Aug 22 02:28:28 2012 UTC

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