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Comparing trunk/src/minimizers/MinimizerParameterSet.hpp (file contents):
Revision 246 by gezelter, Wed Jan 12 22:41:40 2005 UTC vs.
Revision 1442 by gezelter, Mon May 10 17:28:26 2010 UTC

#	Line 1 | Line 1
1	<	/*
1	>	/*
2		* Copyright (c) 2005 The University of Notre Dame. All Rights Reserved.
3		*
4		* The University of Notre Dame grants you ("Licensee") a
#	Line 6 | Line 6
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
9	>	* 1. Redistributions of source code must retain the above copyright
10		*    notice, this list of conditions and the following disclaimer.
11		*
12	<	* 3. Redistributions in binary form must reproduce the above copyright
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.
#	Line 37 | Line 28
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 oopse {
45	>	namespace OpenMD {
46
47	<	// base class of minimizer's parameter set
47	>	// base class of minimizer's parameter set
48
49	<	class MinimizerParameterSet {
50	<	public:
49	>	class MinimizerParameterSet {
50	>	public:
51
52	<	MinimizerParameterSet(SimInfo* info);
52	>	MinimizerParameterSet(SimInfo* info);
53
54	<	void setDefaultParameter();
54	>	void setDefaultParameter();
55
56	<	void setStepTol(double tol) {
57	<	stepTol = tol;
58	<	}
56	>	void setStepTol(RealType tol) {
57	>	stepTol = tol;
58	>	}
59
60	<	double getStepTol() {
61	<	return stepTol;
62	<	}
60	>	RealType getStepTol() {
61	>	return stepTol;
62	>	}
63
64	<	void setStepSize(double size) {
65	<	stepSize = size;
66	<	}
64	>	void setStepSize(RealType size) {
65	>	stepSize = size;
66	>	}
67
68	<	double getStepSize() {
69	<	return stepSize;
70	<	}
68	>	RealType getStepSize() {
69	>	return stepSize;
70	>	}
71
72	<	void setMaxIteration(int iter) {
73	<	maxIteration = iter;
74	<	}
72	>	void setMaxIteration(int iter) {
73	>	maxIteration = iter;
74	>	}
75
76	<	int getMaxIteration() {
77	<	return maxIteration;
78	<	}
76	>	int getMaxIteration() {
77	>	return maxIteration;
78	>	}
79
80	<	void setFTol(double tol) {
81	<	fTol = tol;
82	<	}
80	>	void setFTol(RealType tol) {
81	>	fTol = tol;
82	>	}
83
84	<	double getFTol() {
85	<	return fTol;
86	<	}
84	>	RealType getFTol() {
85	>	return fTol;
86	>	}
87
88	<	void setGTol(double tol) {
89	<	gTol = tol;
90	<	}
88	>	void setGTol(RealType tol) {
89	>	gTol = tol;
90	>	}
91
92	<	double getGTol() {
93	<	return gTol;
94	<	}
92	>	RealType getGTol() {
93	>	return gTol;
94	>	}
95
96	<	void setLineSearchTol(double tol) {
97	<	lsTol = tol;
98	<	}
96	>	void setLineSearchTol(RealType tol) {
97	>	lsTol = tol;
98	>	}
99
100	<	double getLineSearchTol() {
101	<	return lsTol;
102	<	}
100	>	RealType getLineSearchTol() {
101	>	return lsTol;
102	>	}
103
104	<	void setLineSearchMaxIteration(int iter) {
105	<	lsMaxIteration = iter;
106	<	}
104	>	void setLineSearchMaxIteration(int iter) {
105	>	lsMaxIteration = iter;
106	>	}
107
108	<	int getLineSearchMaxIteration() {
109	<	return lsMaxIteration;
110	<	}
108	>	int getLineSearchMaxIteration() {
109	>	return lsMaxIteration;
110	>	}
111
112	<	void setWriteFrq(int frq) {
113	<	writeFrq = frq;
114	<	}
112	>	void setWriteFreq(int freq) {
113	>	writeFreq = freq;
114	>	}
115
116	<	int getWriteFrq() {
117	<	return writeFrq;
118	<	}
116	>	int getWriteFreq() {
117	>	return writeFreq;
118	>	}
119
120	<	protected:
120	>	protected:
121
122	<	int maxIteration;
122	>	int maxIteration;
123
124	<	double stepTol;
124	>	RealType stepTol;
125
126	<	double fTol;
126	>	RealType fTol;
127
128	<	double gTol;
128	>	RealType gTol;
129
130	<	double stepSize;
130	>	RealType stepSize;
131
132	<	int lsMaxIteration;
132	>	int lsMaxIteration;
133
134	<	double lsTol;
134	>	RealType lsTol;
135
136	<	int writeFrq;
136	>	int writeFreq;
137
138	<	const double  defaultTolerance;
138	>	const RealType  defaultTolerance;
139
140	<	};
140	>	};
141
142		}
143		#endif

Comparing trunk/src/minimizers/MinimizerParameterSet.hpp (property svn:keywords):
Revision 246 by gezelter, Wed Jan 12 22:41:40 2005 UTC vs.
Revision 1442 by gezelter, Mon May 10 17:28:26 2010 UTC

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