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root/OpenMD/branches/development/src/minimizers/MinimizerParameterSet.hpp

Comparing:
trunk/src/minimizers/MinimizerParameterSet.hpp (file contents), Revision 246 by gezelter, Wed Jan 12 22:41:40 2005 UTC vs.
branches/development/src/minimizers/MinimizerParameterSet.hpp (file contents), Revision 1665 by gezelter, Tue Nov 22 20:38:56 2011 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]  Kuang & Gezelter,  J. Chem. Phys. 133, 164101 (2010).
40	+	* [5]  Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
41		*/
42
43		#ifndef MINIMIZERS_MININIZERPARAMETERSET_HPP
44		#define MINIMIZERS_MININIZERPARAMETERSET_HPP
45		#include "brains/SimInfo.hpp"
46	<	namespace oopse {
46	>	namespace OpenMD {
47
48	<	// base class of minimizer's parameter set
48	>	// base class of minimizer's parameter set
49
50	<	class MinimizerParameterSet {
51	<	public:
50	>	class MinimizerParameterSet {
51	>	public:
52
53	<	MinimizerParameterSet(SimInfo* info);
53	>	MinimizerParameterSet(SimInfo* info);
54
55	<	void setDefaultParameter();
55	>	void setDefaultParameter();
56
57	<	void setStepTol(double tol) {
58	<	stepTol = tol;
59	<	}
57	>	void setStepTol(RealType tol) {
58	>	stepTol = tol;
59	>	}
60
61	<	double getStepTol() {
62	<	return stepTol;
63	<	}
61	>	RealType getStepTol() {
62	>	return stepTol;
63	>	}
64
65	<	void setStepSize(double size) {
66	<	stepSize = size;
67	<	}
65	>	void setStepSize(RealType size) {
66	>	stepSize = size;
67	>	}
68
69	<	double getStepSize() {
70	<	return stepSize;
71	<	}
69	>	RealType getStepSize() {
70	>	return stepSize;
71	>	}
72
73	<	void setMaxIteration(int iter) {
74	<	maxIteration = iter;
75	<	}
73	>	void setMaxIteration(int iter) {
74	>	maxIteration = iter;
75	>	}
76
77	<	int getMaxIteration() {
78	<	return maxIteration;
79	<	}
77	>	int getMaxIteration() {
78	>	return maxIteration;
79	>	}
80
81	<	void setFTol(double tol) {
82	<	fTol = tol;
83	<	}
81	>	void setFTol(RealType tol) {
82	>	fTol = tol;
83	>	}
84
85	<	double getFTol() {
86	<	return fTol;
87	<	}
85	>	RealType getFTol() {
86	>	return fTol;
87	>	}
88
89	<	void setGTol(double tol) {
90	<	gTol = tol;
91	<	}
89	>	void setGTol(RealType tol) {
90	>	gTol = tol;
91	>	}
92
93	<	double getGTol() {
94	<	return gTol;
95	<	}
93	>	RealType getGTol() {
94	>	return gTol;
95	>	}
96
97	<	void setLineSearchTol(double tol) {
98	<	lsTol = tol;
99	<	}
97	>	void setLineSearchTol(RealType tol) {
98	>	lsTol = tol;
99	>	}
100
101	<	double getLineSearchTol() {
102	<	return lsTol;
103	<	}
101	>	RealType getLineSearchTol() {
102	>	return lsTol;
103	>	}
104
105	<	void setLineSearchMaxIteration(int iter) {
106	<	lsMaxIteration = iter;
107	<	}
105	>	void setLineSearchMaxIteration(int iter) {
106	>	lsMaxIteration = iter;
107	>	}
108
109	<	int getLineSearchMaxIteration() {
110	<	return lsMaxIteration;
111	<	}
109	>	int getLineSearchMaxIteration() {
110	>	return lsMaxIteration;
111	>	}
112
113	<	void setWriteFrq(int frq) {
114	<	writeFrq = frq;
115	<	}
113	>	void setWriteFreq(int freq) {
114	>	writeFreq = freq;
115	>	}
116
117	<	int getWriteFrq() {
118	<	return writeFrq;
119	<	}
117	>	int getWriteFreq() {
118	>	return writeFreq;
119	>	}
120
121	<	protected:
121	>	protected:
122
123	<	int maxIteration;
123	>	int maxIteration;
124
125	<	double stepTol;
125	>	RealType stepTol;
126
127	<	double fTol;
127	>	RealType fTol;
128
129	<	double gTol;
129	>	RealType gTol;
130
131	<	double stepSize;
131	>	RealType stepSize;
132
133	<	int lsMaxIteration;
133	>	int lsMaxIteration;
134
135	<	double lsTol;
135	>	RealType lsTol;
136
137	<	int writeFrq;
137	>	int writeFreq;
138
139	<	const double  defaultTolerance;
139	>	const RealType  defaultTolerance;
140
141	<	};
141	>	};
142
143		}
144		#endif

Comparing:
trunk/src/minimizers/MinimizerParameterSet.hpp (property svn:keywords), Revision 246 by gezelter, Wed Jan 12 22:41:40 2005 UTC vs.
branches/development/src/minimizers/MinimizerParameterSet.hpp (property svn:keywords), Revision 1665 by gezelter, Tue Nov 22 20:38:56 2011 UTC

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