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

    int getWriteFrq() {
      return writeFrq;
    }

  protected:

    int maxIteration;

    RealType stepTol;

    RealType fTol;

    RealType gTol;

    RealType stepSize;

    int lsMaxIteration;

    RealType lsTol;

    int writeFrq;

    const RealType  defaultTolerance;

  };

}
#endif
Revision:	2759
Committed:	Wed May 17 21:51:42 2006 UTC (18 years, 2 months ago) by tim
File size:	3623 byte(s)
Log Message:	Adding single precision capabilities to c++ side
#	User	Rev	Content
1	gezelter	2204	/*
2	gezelter	1930	* 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			#ifndef MINIMIZERS_MININIZERPARAMETERSET_HPP
43			#define MINIMIZERS_MININIZERPARAMETERSET_HPP
44			#include "brains/SimInfo.hpp"
45			namespace oopse {
46
47	gezelter	2204	// base class of minimizer's parameter set
48	gezelter	1930
49	gezelter	2204	class MinimizerParameterSet {
50			public:
51	gezelter	1930
52	gezelter	2204	MinimizerParameterSet(SimInfo* info);
53	gezelter	1930
54	gezelter	2204	void setDefaultParameter();
55	gezelter	1930
56	tim	2759	void setStepTol(RealType tol) {
57	gezelter	2204	stepTol = tol;
58			}
59	gezelter	1930
60	tim	2759	RealType getStepTol() {
61	gezelter	2204	return stepTol;
62			}
63	gezelter	1930
64	tim	2759	void setStepSize(RealType size) {
65	gezelter	2204	stepSize = size;
66			}
67	gezelter	1930
68	tim	2759	RealType getStepSize() {
69	gezelter	2204	return stepSize;
70			}
71	gezelter	1930
72	gezelter	2204	void setMaxIteration(int iter) {
73			maxIteration = iter;
74			}
75	gezelter	1930
76	gezelter	2204	int getMaxIteration() {
77			return maxIteration;
78			}
79	gezelter	1930
80	tim	2759	void setFTol(RealType tol) {
81	gezelter	2204	fTol = tol;
82			}
83	gezelter	1930
84	tim	2759	RealType getFTol() {
85	gezelter	2204	return fTol;
86			}
87	gezelter	1930
88	tim	2759	void setGTol(RealType tol) {
89	gezelter	2204	gTol = tol;
90			}
91	gezelter	1930
92	tim	2759	RealType getGTol() {
93	gezelter	2204	return gTol;
94			}
95	gezelter	1930
96	tim	2759	void setLineSearchTol(RealType tol) {
97	gezelter	2204	lsTol = tol;
98			}
99	gezelter	1930
100	tim	2759	RealType getLineSearchTol() {
101	gezelter	2204	return lsTol;
102			}
103	gezelter	1930
104	gezelter	2204	void setLineSearchMaxIteration(int iter) {
105			lsMaxIteration = iter;
106			}
107	gezelter	1930
108	gezelter	2204	int getLineSearchMaxIteration() {
109			return lsMaxIteration;
110			}
111	gezelter	1930
112	gezelter	2204	void setWriteFrq(int frq) {
113			writeFrq = frq;
114			}
115	gezelter	1930
116	gezelter	2204	int getWriteFrq() {
117			return writeFrq;
118			}
119	gezelter	1930
120	gezelter	2204	protected:
121	gezelter	1930
122	gezelter	2204	int maxIteration;
123	gezelter	1930
124	tim	2759	RealType stepTol;
125	gezelter	1930
126	tim	2759	RealType fTol;
127	gezelter	1930
128	tim	2759	RealType gTol;
129	gezelter	1930
130	tim	2759	RealType stepSize;
131	gezelter	1930
132	gezelter	2204	int lsMaxIteration;
133	gezelter	1930
134	tim	2759	RealType lsTol;
135	gezelter	1930
136	gezelter	2204	int writeFrq;
137	gezelter	1930
138	tim	2759	const RealType defaultTolerance;
139	gezelter	1930
140	gezelter	2204	};
141	gezelter	1930
142			}
143			#endif