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Comparing:
trunk/src/io/ForceFieldOptions.hpp (file contents), Revision 963 by tim, Wed May 17 21:51:42 2006 UTC vs.
branches/development/src/io/ForceFieldOptions.hpp (file contents), Revision 1528 by gezelter, Fri Dec 17 20:11:05 2010 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"
49 < #define __C
49 > #define __OPENMD_C
50   #include "UseTheForce/fForceOptions.h"
51  
52 < namespace oopse {
52 > namespace OpenMD {
53    
54 <  class ForceFieldOptions {
54 >  class ForceFieldOptions : public DataHolder {
55      DeclareParameter(Name, std::string);
56      DeclareParameter(vdWtype, std::string);
57      DeclareParameter(DistanceMixingRule, std::string);
# Line 58 | Line 59 | namespace oopse {
59      DeclareParameter(EnergyMixingRule, std::string);
60      DeclareParameter(CutoffPolicy, std::string);
61      DeclareParameter(EnergyUnitScaling, RealType);
62 +    DeclareParameter(MetallicEnergyUnitScaling, RealType);
63      DeclareParameter(DistanceUnitScaling, RealType);
64      DeclareParameter(AngleUnitScaling, RealType);
65      DeclareParameter(TorsionAngleConvention, std::string);
66 +    DeclareParameter(vdw12scale, RealType);
67 +    DeclareParameter(vdw13scale, RealType);
68      DeclareParameter(vdw14scale, RealType);
69 +    DeclareParameter(electrostatic12scale, RealType);
70 +    DeclareParameter(electrostatic13scale, RealType);
71      DeclareParameter(electrostatic14scale, RealType);
72 <    DeclareParameter(dielectric, RealType);
72 >    DeclareParameter(GayBerneMu, RealType);
73 >    DeclareParameter(GayBerneNu, RealType);
74 >    DeclareParameter(EAMMixingMethod, std::string);
75      
76    public:
77      ForceFieldOptions();
# Line 72 | Line 80 | namespace oopse {
80      
81      void validateOptions() {
82        CheckParameter(vdWtype, isEqualIgnoreCase(std::string("Lennard-Jones")));
83 <      CheckParameter(DistanceMixingRule, isEqualIgnoreCase(std::string("arithmetic")) || isEqualIgnoreCase(std::string("geometric")));
83 >      CheckParameter(DistanceMixingRule, isEqualIgnoreCase(std::string("arithmetic")) || isEqualIgnoreCase(std::string("geometric")) || isEqualIgnoreCase(std::string("cubic")));
84        CheckParameter(DistanceType, isEqualIgnoreCase(std::string("sigma")) || isEqualIgnoreCase(std::string("Rmin")));
85 <      CheckParameter(EnergyMixingRule, isEqualIgnoreCase(std::string("arithmetic")) || isEqualIgnoreCase(std::string("geometric")));
85 >      CheckParameter(EnergyMixingRule, isEqualIgnoreCase(std::string("arithmetic")) || isEqualIgnoreCase(std::string("geometric")) || isEqualIgnoreCase(std::string("hhg")));
86        CheckParameter(TorsionAngleConvention, isEqualIgnoreCase(std::string("180 is trans")) || isEqualIgnoreCase(std::string("0 is trans")));
87        CheckParameter(CutoffPolicy, isEqualIgnoreCase(std::string("MIX")) || isEqualIgnoreCase(std::string("MAX")) || isEqualIgnoreCase(std::string("TRADITIONAL")));
88 +      CheckParameter(EAMMixingMethod, isEqualIgnoreCase(std::string("JOHNSON")) || isEqualIgnoreCase(std::string("DAW")));
89     }
90      
91      bool setData(const std::string& keyword, const std::string& value) {

Comparing:
trunk/src/io/ForceFieldOptions.hpp (property svn:keywords), Revision 963 by tim, Wed May 17 21:51:42 2006 UTC vs.
branches/development/src/io/ForceFieldOptions.hpp (property svn:keywords), Revision 1528 by gezelter, Fri Dec 17 20:11:05 2010 UTC

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