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]  Vardeman & Gezelter, in progress (2009).                        
 */
 
#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:	1422
Committed:	Tue Mar 30 15:04:45 2010 UTC (15 years, 1 month ago) by gezelter
File size:	3672 byte(s)
Log Message:	Fixed a typo so that we use "Freq" instead of "Frq".
#	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] Vardeman & Gezelter, in progress (2009).
40	*/
41
42	#ifndef MINIMIZERS_MININIZERPARAMETERSET_HPP
43	#define MINIMIZERS_MININIZERPARAMETERSET_HPP
44	#include "brains/SimInfo.hpp"
45	namespace OpenMD {
46
47	// base class of minimizer's parameter set
48
49	class MinimizerParameterSet {
50	public:
51
52	MinimizerParameterSet(SimInfo* info);
53
54	void setDefaultParameter();
55
56	void setStepTol(RealType tol) {
57	stepTol = tol;
58	}
59
60	RealType getStepTol() {
61	return stepTol;
62	}
63
64	void setStepSize(RealType size) {
65	stepSize = size;
66	}
67
68	RealType getStepSize() {
69	return stepSize;
70	}
71
72	void setMaxIteration(int iter) {
73	maxIteration = iter;
74	}
75
76	int getMaxIteration() {
77	return maxIteration;
78	}
79
80	void setFTol(RealType tol) {
81	fTol = tol;
82	}
83
84	RealType getFTol() {
85	return fTol;
86	}
87
88	void setGTol(RealType tol) {
89	gTol = tol;
90	}
91
92	RealType getGTol() {
93	return gTol;
94	}
95
96	void setLineSearchTol(RealType tol) {
97	lsTol = tol;
98	}
99
100	RealType getLineSearchTol() {
101	return lsTol;
102	}
103
104	void setLineSearchMaxIteration(int iter) {
105	lsMaxIteration = iter;
106	}
107
108	int getLineSearchMaxIteration() {
109	return lsMaxIteration;
110	}
111
112	void setWriteFreq(int freq) {
113	writeFreq = freq;
114	}
115
116	int getWriteFreq() {
117	return writeFreq;
118	}
119
120	protected:
121
122	int maxIteration;
123
124	RealType stepTol;
125
126	RealType fTol;
127
128	RealType gTol;
129
130	RealType stepSize;
131
132	int lsMaxIteration;
133
134	RealType lsTol;
135
136	int writeFreq;
137
138	const RealType defaultTolerance;
139
140	};
141
142	}
143	#endif