src/minimizers/MinimizerParameterSet.hpp

/*
 * Copyright (c) 2005 The University of Notre Dame. All Rights Reserved.
 *
 * The University of Notre Dame grants you ("Licensee") a
 * non-exclusive, royalty free, license to use, modify and
 * redistribute this software in source and binary code form, provided
 * that the following conditions are met:
 *
 * 1. Redistributions of source code must retain the above copyright
 *    notice, this list of conditions and the following disclaimer.
 *
 * 2. Redistributions in binary form must reproduce the above copyright
 *    notice, this list of conditions and the following disclaimer in the
 *    documentation and/or other materials provided with the
 *    distribution.
 *
 * This software is provided "AS IS," without a warranty of any
 * kind. All express or implied conditions, representations and
 * warranties, including any implied warranty of merchantability,
 * fitness for a particular purpose or non-infringement, are hereby
 * excluded.  The University of Notre Dame and its licensors shall not
 * be liable for any damages suffered by licensee as a result of
 * using, modifying or distributing the software or its
 * derivatives. In no event will the University of Notre Dame or its
 * licensors be liable for any lost revenue, profit or data, or for
 * direct, indirect, special, consequential, incidental or punitive
 * damages, however caused and regardless of the theory of liability,
 * arising out of the use of or inability to use software, even if the
 * University of Notre Dame has been advised of the possibility of
 * such damages.
 *
 * SUPPORT OPEN SCIENCE!  If you use OpenMD or its source code in your
 * research, please cite the appropriate papers when you publish your
 * work.  Good starting points are:
 *                                                                      
 * [1]  Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).             
 * [2]  Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).          
 * [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008).          
 * [4]  Kuang & Gezelter,  J. Chem. Phys. 133, 164101 (2010).
 * [5]  Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
 */
 
#ifndef MINIMIZERS_MININIZERPARAMETERSET_HPP
#define MINIMIZERS_MININIZERPARAMETERSET_HPP
#include "brains/SimInfo.hpp"
namespace OpenMD {

  // base class of minimizer's parameter set

  class MinimizerParameterSet {
  public:

    MinimizerParameterSet(SimInfo* info);

    void setDefaultParameter();

    void setStepTol(RealType tol) {
      stepTol = tol;
    }

    RealType getStepTol() {
      return stepTol;
    }

    void setStepSize(RealType size) {
      stepSize = size;
    }

    RealType getStepSize() {
      return stepSize;
    }

    void setMaxIteration(int iter) {
      maxIteration = iter;
    }

    int getMaxIteration() {
      return maxIteration;
    }

    void setFTol(RealType tol) {
      fTol = tol;
    }

    RealType getFTol() {
      return fTol;
    }

    void setGTol(RealType tol) {
      gTol = tol;
    }

    RealType getGTol() {
      return gTol;
    }

    void setLineSearchTol(RealType tol) {
      lsTol = tol;
    }

    RealType getLineSearchTol() {
      return lsTol;
    }

    void setLineSearchMaxIteration(int iter) {
      lsMaxIteration = iter;
    }

    int getLineSearchMaxIteration() {
      return lsMaxIteration;
    }

    void setWriteFreq(int freq) {
      writeFreq = freq;
    }

    int getWriteFreq() {
      return writeFreq;
    }

  protected:

    int maxIteration;

    RealType stepTol;

    RealType fTol;

    RealType gTol;

    RealType stepSize;

    int lsMaxIteration;

    RealType lsTol;

    int writeFreq;

    const RealType  defaultTolerance;

  };

}
#endif
Revision:	1665
Committed:	Tue Nov 22 20:38:56 2011 UTC (13 years, 6 months ago) by gezelter
File size:	3738 byte(s)
Log Message:	updated copyright notices
#	Content
1	/*
2	* Copyright (c) 2005 The University of Notre Dame. All Rights Reserved.
3	*
4	* The University of Notre Dame grants you ("Licensee") a
5	* non-exclusive, royalty free, license to use, modify and
6	* redistribute this software in source and binary code form, provided
7	* that the following conditions are met:
8	*
9	* 1. Redistributions of source code must retain the above copyright
10	* notice, this list of conditions and the following disclaimer.
11	*
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.
16	*
17	* This software is provided "AS IS," without a warranty of any
18	* kind. All express or implied conditions, representations and
19	* warranties, including any implied warranty of merchantability,
20	* fitness for a particular purpose or non-infringement, are hereby
21	* excluded. The University of Notre Dame and its licensors shall not
22	* be liable for any damages suffered by licensee as a result of
23	* using, modifying or distributing the software or its
24	* derivatives. In no event will the University of Notre Dame or its
25	* licensors be liable for any lost revenue, profit or data, or for
26	* direct, indirect, special, consequential, incidental or punitive
27	* damages, however caused and regardless of the theory of liability,
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 MINIMIZERS_MININIZERPARAMETERSET_HPP
44	#define MINIMIZERS_MININIZERPARAMETERSET_HPP
45	#include "brains/SimInfo.hpp"
46	namespace OpenMD {
47
48	// base class of minimizer's parameter set
49
50	class MinimizerParameterSet {
51	public:
52
53	MinimizerParameterSet(SimInfo* info);
54
55	void setDefaultParameter();
56
57	void setStepTol(RealType tol) {
58	stepTol = tol;
59	}
60
61	RealType getStepTol() {
62	return stepTol;
63	}
64
65	void setStepSize(RealType size) {
66	stepSize = size;
67	}
68
69	RealType getStepSize() {
70	return stepSize;
71	}
72
73	void setMaxIteration(int iter) {
74	maxIteration = iter;
75	}
76
77	int getMaxIteration() {
78	return maxIteration;
79	}
80
81	void setFTol(RealType tol) {
82	fTol = tol;
83	}
84
85	RealType getFTol() {
86	return fTol;
87	}
88
89	void setGTol(RealType tol) {
90	gTol = tol;
91	}
92
93	RealType getGTol() {
94	return gTol;
95	}
96
97	void setLineSearchTol(RealType tol) {
98	lsTol = tol;
99	}
100
101	RealType getLineSearchTol() {
102	return lsTol;
103	}
104
105	void setLineSearchMaxIteration(int iter) {
106	lsMaxIteration = iter;
107	}
108
109	int getLineSearchMaxIteration() {
110	return lsMaxIteration;
111	}
112
113	void setWriteFreq(int freq) {
114	writeFreq = freq;
115	}
116
117	int getWriteFreq() {
118	return writeFreq;
119	}
120
121	protected:
122
123	int maxIteration;
124
125	RealType stepTol;
126
127	RealType fTol;
128
129	RealType gTol;
130
131	RealType stepSize;
132
133	int lsMaxIteration;
134
135	RealType lsTol;
136
137	int writeFreq;
138
139	const RealType defaultTolerance;
140
141	};
142
143	}
144	#endif