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. Acknowledgement of the program authors must be made in any
 *    publication of scientific results based in part on use of the
 *    program.  An acceptable form of acknowledgement is citation of
 *    the article in which the program was described (Matthew
 *    A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher
 *    J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented
 *    Parallel Simulation Engine for Molecular Dynamics,"
 *    J. Comput. Chem. 26, pp. 252-271 (2005))
 *
 * 2. Redistributions of source code must retain the above copyright
 *    notice, this list of conditions and the following disclaimer.
 *
 * 3. 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.
 */
 
#ifndef MINIMIZERS_MININIZERPARAMETERSET_HPP
#define MINIMIZERS_MININIZERPARAMETERSET_HPP
#include "brains/SimInfo.hpp"
namespace oopse {

// base class of minimizer's parameter set

class MinimizerParameterSet {
    public:

        MinimizerParameterSet(SimInfo* info);

        void setDefaultParameter();

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

        double getStepTol() {
            return stepTol;
        }

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

        double getStepSize() {
            return stepSize;
        }

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

        int getMaxIteration() {
            return maxIteration;
        }

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

        double getFTol() {
            return fTol;
        }

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

        double getGTol() {
            return gTol;
        }

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

        double getLineSearchTol() {
            return lsTol;
        }

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

        int getLineSearchMaxIteration() {
            return lsMaxIteration;
        }

        void setWriteFrq(int frq) {
            writeFrq = frq;
        }

        int getWriteFrq() {
            return writeFrq;
        }

    protected:

        int maxIteration;

        double stepTol;

        double fTol;

        double gTol;

        double stepSize;

        int lsMaxIteration;

        double lsTol;

        int writeFrq;

        const double  defaultTolerance;

};

}
#endif
Revision:	1927
Committed:	Wed Jan 12 17:14:35 2005 UTC (20 years, 6 months ago) by tim
File size:	3858 byte(s)
Log Message:	change license
#	User	Rev	Content
1	tim	1927	/*
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. 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
19			* notice, this list of conditions and the following disclaimer.
20			*
21			* 3. Redistributions in binary form must reproduce the above copyright
22			* notice, this list of conditions and the following disclaimer in the
23			* documentation and/or other materials provided with the
24			* distribution.
25			*
26			* This software is provided "AS IS," without a warranty of any
27			* kind. All express or implied conditions, representations and
28			* warranties, including any implied warranty of merchantability,
29			* fitness for a particular purpose or non-infringement, are hereby
30			* excluded. The University of Notre Dame and its licensors shall not
31			* be liable for any damages suffered by licensee as a result of
32			* using, modifying or distributing the software or its
33			* derivatives. In no event will the University of Notre Dame or its
34			* licensors be liable for any lost revenue, profit or data, or for
35			* direct, indirect, special, consequential, incidental or punitive
36			* damages, however caused and regardless of the theory of liability,
37			* arising out of the use of or inability to use software, even if the
38			* University of Notre Dame has been advised of the possibility of
39			* such damages.
40			*/
41
42	tim	1900	#ifndef MINIMIZERS_MININIZERPARAMETERSET_HPP
43			#define MINIMIZERS_MININIZERPARAMETERSET_HPP
44			#include "brains/SimInfo.hpp"
45	tim	1884	namespace oopse {
46	tim	1826
47			// base class of minimizer's parameter set
48
49	tim	1884	class MinimizerParameterSet {
50			public:
51	tim	1826
52	tim	1900	MinimizerParameterSet(SimInfo* info);
53	tim	1826
54	tim	1900	void setDefaultParameter();
55	tim	1826
56	tim	1884	void setStepTol(double tol) {
57			stepTol = tol;
58			}
59	tim	1826
60	tim	1884	double getStepTol() {
61			return stepTol;
62			}
63	tim	1826
64	tim	1884	void setStepSize(double size) {
65			stepSize = size;
66			}
67	tim	1826
68	tim	1884	double getStepSize() {
69			return stepSize;
70			}
71	tim	1826
72	tim	1884	void setMaxIteration(int iter) {
73			maxIteration = iter;
74			}
75	tim	1826
76	tim	1884	int getMaxIteration() {
77			return maxIteration;
78			}
79	tim	1826
80	tim	1884	void setFTol(double tol) {
81			fTol = tol;
82			}
83	tim	1826
84	tim	1884	double getFTol() {
85			return fTol;
86			}
87	tim	1826
88	tim	1884	void setGTol(double tol) {
89			gTol = tol;
90			}
91	tim	1826
92	tim	1884	double getGTol() {
93			return gTol;
94			}
95	tim	1826
96	tim	1884	void setLineSearchTol(double tol) {
97			lsTol = tol;
98			}
99	tim	1826
100	tim	1884	double getLineSearchTol() {
101			return lsTol;
102			}
103	tim	1826
104	tim	1884	void setLineSearchMaxIteration(int iter) {
105			lsMaxIteration = iter;
106			}
107	tim	1826
108	tim	1884	int getLineSearchMaxIteration() {
109			return lsMaxIteration;
110			}
111	tim	1826
112	tim	1884	void setWriteFrq(int frq) {
113			writeFrq = frq;
114			}
115	tim	1826
116	tim	1884	int getWriteFrq() {
117			return writeFrq;
118			}
119	tim	1826
120	tim	1884	protected:
121	tim	1826
122	tim	1884	int maxIteration;
123	tim	1826
124	tim	1884	double stepTol;
125	tim	1826
126	tim	1884	double fTol;
127	tim	1826
128	tim	1884	double gTol;
129	tim	1826
130	tim	1884	double stepSize;
131	tim	1826
132	tim	1884	int lsMaxIteration;
133	tim	1826
134	tim	1884	double lsTol;
135	tim	1826
136	tim	1884	int writeFrq;
137	tim	1826
138	tim	1926	const double defaultTolerance;
139	tim	1826
140			};
141
142	tim	1884	}
143	tim	1826	#endif