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root/OpenMD/trunk/src/minimizers/MinimizerParameterSet.hpp

Comparing trunk/src/minimizers/MinimizerParameterSet.hpp (file contents):
Revision 507 by gezelter, Fri Apr 15 22:04:00 2005 UTC vs.
Revision 1442 by gezelter, Mon May 10 17:28:26 2010 UTC

#	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
48
#	Line 53 | Line 53 | namespace oopse {
53
54		void setDefaultParameter();
55
56	<	void setStepTol(double tol) {
56	>	void setStepTol(RealType tol) {
57		stepTol = tol;
58		}
59
60	<	double getStepTol() {
60	>	RealType getStepTol() {
61		return stepTol;
62		}
63
64	<	void setStepSize(double size) {
64	>	void setStepSize(RealType size) {
65		stepSize = size;
66		}
67
68	<	double getStepSize() {
68	>	RealType getStepSize() {
69		return stepSize;
70		}
71
#	Line 77 | Line 77 | namespace oopse {
77		return maxIteration;
78		}
79
80	<	void setFTol(double tol) {
80	>	void setFTol(RealType tol) {
81		fTol = tol;
82		}
83
84	<	double getFTol() {
84	>	RealType getFTol() {
85		return fTol;
86		}
87
88	<	void setGTol(double tol) {
88	>	void setGTol(RealType tol) {
89		gTol = tol;
90		}
91
92	<	double getGTol() {
92	>	RealType getGTol() {
93		return gTol;
94		}
95
96	<	void setLineSearchTol(double tol) {
96	>	void setLineSearchTol(RealType tol) {
97		lsTol = tol;
98		}
99
100	<	double getLineSearchTol() {
100	>	RealType getLineSearchTol() {
101		return lsTol;
102		}
103
#	Line 109 | Line 109 | namespace oopse {
109		return lsMaxIteration;
110		}
111
112	<	void setWriteFrq(int frq) {
113	<	writeFrq = frq;
112	>	void setWriteFreq(int freq) {
113	>	writeFreq = freq;
114		}
115
116	<	int getWriteFrq() {
117	<	return writeFrq;
116	>	int getWriteFreq() {
117	>	return writeFreq;
118		}
119
120		protected:
121
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;
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		};
141

Comparing trunk/src/minimizers/MinimizerParameterSet.hpp (property svn:keywords):
Revision 507 by gezelter, Fri Apr 15 22:04:00 2005 UTC vs.
Revision 1442 by gezelter, Mon May 10 17:28:26 2010 UTC

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