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

Comparing trunk/src/minimizers/MinimizerParameterSet.cpp (file contents):
Revision 665 by tim, Thu Oct 13 22:26:47 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		#include "minimizers/MinimizerParameterSet.hpp"
43
44	<	namespace oopse {
44	>	namespace OpenMD {
45
46		MinimizerParameterSet::MinimizerParameterSet(SimInfo* info) : defaultTolerance(1.0e-8) {
47		setDefaultParameter();
#	Line 60 | Line 60 | namespace oopse {
60		setMaxIteration(globals->getMinimizerMaxIter());
61		}
62
63	<	if (globals->haveMinimizerWriteFrq()){
63	>	if (globals->haveMinimizerWriteFreq()){
64		setMaxIteration(globals->getMinimizerMaxIter());
65		}
66
67	<	if (globals->haveMinimizerWriteFrq()){
68	<	setWriteFrq(globals->getMinimizerWriteFrq());
67	>	if (globals->haveMinimizerWriteFreq()){
68	>	setWriteFreq(globals->getMinimizerWriteFreq());
69		}
70
71		if (globals->haveMinimizerStepSize()){
#	Line 88 | Line 88 | namespace oopse {
88		stepTol = defaultTolerance;
89		fTol = defaultTolerance;
90		gTol = defaultTolerance;
91	<	writeFrq = maxIteration;
91	>	writeFreq = maxIteration;
92		lsMaxIteration = 50;
93		lsTol = defaultTolerance;
94		}

Comparing trunk/src/minimizers/MinimizerParameterSet.cpp (property svn:keywords):
Revision 665 by tim, Thu Oct 13 22:26:47 2005 UTC vs.
Revision 1442 by gezelter, Mon May 10 17:28:26 2010 UTC

#	Line 0 | Line 1
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