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Comparing trunk/src/minimizers/MinimizerParameterSet.hpp (file contents):
Revision 246 by gezelter, Wed Jan 12 22:41:40 2005 UTC vs.
Revision 1390 by gezelter, Wed Nov 25 20:02:06 2009 UTC

# Line 1 | Line 1
1 < /*
1 > /*
2   * Copyright (c) 2005 The University of Notre Dame. All Rights Reserved.
3   *
4   * The University of Notre Dame grants you ("Licensee") a
# 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
47 >  // base class of minimizer's parameter set
48  
49 < class MinimizerParameterSet {
50 <    public:
49 >  class MinimizerParameterSet {
50 >  public:
51  
52 <        MinimizerParameterSet(SimInfo* info);
52 >    MinimizerParameterSet(SimInfo* info);
53  
54 <        void setDefaultParameter();
54 >    void setDefaultParameter();
55  
56 <        void setStepTol(double tol) {
57 <            stepTol = tol;
58 <        }
56 >    void setStepTol(RealType tol) {
57 >      stepTol = tol;
58 >    }
59  
60 <        double getStepTol() {
61 <            return stepTol;
62 <        }
60 >    RealType getStepTol() {
61 >      return stepTol;
62 >    }
63  
64 <        void setStepSize(double size) {
65 <            stepSize = size;
66 <        }
64 >    void setStepSize(RealType size) {
65 >      stepSize = size;
66 >    }
67  
68 <        double getStepSize() {
69 <            return stepSize;
70 <        }
68 >    RealType getStepSize() {
69 >      return stepSize;
70 >    }
71  
72 <        void setMaxIteration(int iter) {
73 <            maxIteration = iter;
74 <        }
72 >    void setMaxIteration(int iter) {
73 >      maxIteration = iter;
74 >    }
75  
76 <        int getMaxIteration() {
77 <            return maxIteration;
78 <        }
76 >    int getMaxIteration() {
77 >      return maxIteration;
78 >    }
79  
80 <        void setFTol(double tol) {
81 <            fTol = tol;
82 <        }
80 >    void setFTol(RealType tol) {
81 >      fTol = tol;
82 >    }
83  
84 <        double getFTol() {
85 <            return fTol;
86 <        }
84 >    RealType getFTol() {
85 >      return fTol;
86 >    }
87  
88 <        void setGTol(double tol) {
89 <            gTol = tol;
90 <        }
88 >    void setGTol(RealType tol) {
89 >      gTol = tol;
90 >    }
91  
92 <        double getGTol() {
93 <            return gTol;
94 <        }
92 >    RealType getGTol() {
93 >      return gTol;
94 >    }
95  
96 <        void setLineSearchTol(double tol) {
97 <            lsTol = tol;
98 <        }
96 >    void setLineSearchTol(RealType tol) {
97 >      lsTol = tol;
98 >    }
99  
100 <        double getLineSearchTol() {
101 <            return lsTol;
102 <        }
100 >    RealType getLineSearchTol() {
101 >      return lsTol;
102 >    }
103  
104 <        void setLineSearchMaxIteration(int iter) {
105 <            lsMaxIteration = iter;
106 <        }
104 >    void setLineSearchMaxIteration(int iter) {
105 >      lsMaxIteration = iter;
106 >    }
107  
108 <        int getLineSearchMaxIteration() {
109 <            return lsMaxIteration;
110 <        }
108 >    int getLineSearchMaxIteration() {
109 >      return lsMaxIteration;
110 >    }
111  
112 <        void setWriteFrq(int frq) {
113 <            writeFrq = frq;
114 <        }
112 >    void setWriteFrq(int frq) {
113 >      writeFrq = frq;
114 >    }
115  
116 <        int getWriteFrq() {
117 <            return writeFrq;
118 <        }
116 >    int getWriteFrq() {
117 >      return writeFrq;
118 >    }
119  
120 <    protected:
120 >  protected:
121  
122 <        int maxIteration;
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;
132 >    int lsMaxIteration;
133  
134 <        double lsTol;
134 >    RealType lsTol;
135  
136 <        int writeFrq;
136 >    int writeFrq;
137  
138 <        const double  defaultTolerance;
138 >    const RealType  defaultTolerance;
139  
140 < };
140 >  };
141  
142   }
143   #endif

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