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root/OpenMD/trunk/src/minimizers/MinimizerParameterSet.hpp
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Comparing trunk/src/minimizers/MinimizerParameterSet.hpp (file contents):
Revision 507 by gezelter, Fri Apr 15 22:04:00 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 MINIMIZERS_MININIZERPARAMETERSET_HPP
43   #define MINIMIZERS_MININIZERPARAMETERSET_HPP
44   #include "brains/SimInfo.hpp"
45 < namespace oopse {
45 > namespace OpenMD {
46  
47    // base class of minimizer's parameter set
48  
# Line 53 | Line 53 | namespace oopse {
53  
54      void setDefaultParameter();
55  
56 <    void setStepTol(double tol) {
56 >    void setStepTol(RealType tol) {
57        stepTol = tol;
58      }
59  
60 <    double getStepTol() {
60 >    RealType getStepTol() {
61        return stepTol;
62      }
63  
64 <    void setStepSize(double size) {
64 >    void setStepSize(RealType size) {
65        stepSize = size;
66      }
67  
68 <    double getStepSize() {
68 >    RealType getStepSize() {
69        return stepSize;
70      }
71  
# Line 77 | Line 77 | namespace oopse {
77        return maxIteration;
78      }
79  
80 <    void setFTol(double tol) {
80 >    void setFTol(RealType tol) {
81        fTol = tol;
82      }
83  
84 <    double getFTol() {
84 >    RealType getFTol() {
85        return fTol;
86      }
87  
88 <    void setGTol(double tol) {
88 >    void setGTol(RealType tol) {
89        gTol = tol;
90      }
91  
92 <    double getGTol() {
92 >    RealType getGTol() {
93        return gTol;
94      }
95  
96 <    void setLineSearchTol(double tol) {
96 >    void setLineSearchTol(RealType tol) {
97        lsTol = tol;
98      }
99  
100 <    double getLineSearchTol() {
100 >    RealType getLineSearchTol() {
101        return lsTol;
102      }
103  
# Line 121 | Line 121 | namespace oopse {
121  
122      int maxIteration;
123  
124 <    double stepTol;
124 >    RealType stepTol;
125  
126 <    double fTol;
126 >    RealType fTol;
127  
128 <    double gTol;
128 >    RealType gTol;
129  
130 <    double stepSize;
130 >    RealType stepSize;
131  
132      int lsMaxIteration;
133  
134 <    double lsTol;
134 >    RealType lsTol;
135  
136      int writeFrq;
137  
138 <    const double  defaultTolerance;
138 >    const RealType  defaultTolerance;
139  
140    };
141  

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