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

Comparing trunk/src/minimizers/Minimizer.cpp (file contents):
Revision 1277 by gezelter, Mon Jul 14 12:35:58 2008 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 <cmath>
#	Line 45 | Line 45
45		#include "io/StatWriter.hpp"
46		#include "minimizers/Minimizer.hpp"
47		#include "primitives/Molecule.hpp"
48	<	namespace oopse {
48	>	namespace OpenMD {
49		RealType dotProduct(const std::vector<RealType>& v1, const std::vector<RealType>& v2) {
50		if (v1.size() != v2.size()) {
51
#	Line 829 | Line 829 | namespace oopse {
829		int convgStatus;
830		int stepStatus;
831		int maxIter;
832	<	int writeFrq;
832	>	int writeFreq;
833		int nextWriteIter;
834		Snapshot* curSnapshot =info->getSnapshotManager()->getCurrentSnapshot();
835		DumpWriter dumpWriter(info);
#	Line 840 | Line 840 | namespace oopse {
840
841		init();
842
843	<	writeFrq = paramSet->getWriteFrq();
843	>	writeFreq = paramSet->getWriteFreq();
844
845	<	nextWriteIter = writeFrq;
845	>	nextWriteIter = writeFreq;
846
847		maxIter = paramSet->getMaxIteration();
848
#	Line 870 | Line 870 | namespace oopse {
870		curSnapshot->increaseTime(1);
871
872		if (curIter == nextWriteIter) {
873	<	nextWriteIter += writeFrq;
873	>	nextWriteIter += writeFreq;
874		calcF();
875		dumpWriter.writeDumpAndEor();
876		statWriter.writeStat(curSnapshot->statData);

Comparing trunk/src/minimizers/Minimizer.cpp (property svn:keywords):
Revision 1277 by gezelter, Mon Jul 14 12:35:58 2008 UTC vs.
Revision 1442 by gezelter, Mon May 10 17:28:26 2010 UTC

#	Line 0 | Line 1
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