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:	1465
Committed:	Fri Jul 9 23:08:25 2010 UTC (14 years, 10 months ago) by chuckv
File size:	3672 byte(s)
Log Message:	Creating busticated version of OpenMD
#	User	Rev	Content
1	gezelter	507	/*
2	gezelter	246	* 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	gezelter	1390	* 1. Redistributions of source code must retain the above copyright
10	gezelter	246	* notice, this list of conditions and the following disclaimer.
11			*
12	gezelter	1390	* 2. Redistributions in binary form must reproduce the above copyright
13	gezelter	246	* 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	gezelter	1390	*
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	gezelter	246	*/
41
42			#ifndef MINIMIZERS_MININIZERPARAMETERSET_HPP
43			#define MINIMIZERS_MININIZERPARAMETERSET_HPP
44			#include "brains/SimInfo.hpp"
45	gezelter	1390	namespace OpenMD {
46	gezelter	246
47	gezelter	507	// base class of minimizer's parameter set
48	gezelter	246
49	gezelter	507	class MinimizerParameterSet {
50			public:
51	gezelter	246
52	gezelter	507	MinimizerParameterSet(SimInfo* info);
53	gezelter	246
54	gezelter	507	void setDefaultParameter();
55	gezelter	246
56	tim	963	void setStepTol(RealType tol) {
57	gezelter	507	stepTol = tol;
58			}
59	gezelter	246
60	tim	963	RealType getStepTol() {
61	gezelter	507	return stepTol;
62			}
63	gezelter	246
64	tim	963	void setStepSize(RealType size) {
65	gezelter	507	stepSize = size;
66			}
67	gezelter	246
68	tim	963	RealType getStepSize() {
69	gezelter	507	return stepSize;
70			}
71	gezelter	246
72	gezelter	507	void setMaxIteration(int iter) {
73			maxIteration = iter;
74			}
75	gezelter	246
76	gezelter	507	int getMaxIteration() {
77			return maxIteration;
78			}
79	gezelter	246
80	tim	963	void setFTol(RealType tol) {
81	gezelter	507	fTol = tol;
82			}
83	gezelter	246
84	tim	963	RealType getFTol() {
85	gezelter	507	return fTol;
86			}
87	gezelter	246
88	tim	963	void setGTol(RealType tol) {
89	gezelter	507	gTol = tol;
90			}
91	gezelter	246
92	tim	963	RealType getGTol() {
93	gezelter	507	return gTol;
94			}
95	gezelter	246
96	tim	963	void setLineSearchTol(RealType tol) {
97	gezelter	507	lsTol = tol;
98			}
99	gezelter	246
100	tim	963	RealType getLineSearchTol() {
101	gezelter	507	return lsTol;
102			}
103	gezelter	246
104	gezelter	507	void setLineSearchMaxIteration(int iter) {
105			lsMaxIteration = iter;
106			}
107	gezelter	246
108	gezelter	507	int getLineSearchMaxIteration() {
109			return lsMaxIteration;
110			}
111	gezelter	246
112	gezelter	1422	void setWriteFreq(int freq) {
113			writeFreq = freq;
114	gezelter	507	}
115	gezelter	246
116	gezelter	1422	int getWriteFreq() {
117			return writeFreq;
118	gezelter	507	}
119	gezelter	246
120	gezelter	507	protected:
121	gezelter	246
122	gezelter	507	int maxIteration;
123	gezelter	246
124	tim	963	RealType stepTol;
125	gezelter	246
126	tim	963	RealType fTol;
127	gezelter	246
128	tim	963	RealType gTol;
129	gezelter	246
130	tim	963	RealType stepSize;
131	gezelter	246
132	gezelter	507	int lsMaxIteration;
133	gezelter	246
134	tim	963	RealType lsTol;
135	gezelter	246
136	gezelter	1422	int writeFreq;
137	gezelter	246
138	tim	963	const RealType defaultTolerance;
139	gezelter	246
140	gezelter	507	};
141	gezelter	246
142			}
143			#endif