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root/OpenMD/branches/development/src/minimizers/SDMinimizer.cpp

Comparing:
trunk/src/minimizers/SDMinimizer.cpp (file contents), Revision 246 by gezelter, Wed Jan 12 22:41:40 2005 UTC vs.
branches/development/src/minimizers/SDMinimizer.cpp (file contents), Revision 1627 by gezelter, Tue Sep 13 22:05:04 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]  Vardeman & Gezelter, in progress (2009).
40		*/
41
42		#include "minimizers/SDMinimizer.hpp"
43		#include "utils/Utility.hpp"
44	+	#ifdef IS_MPI
45	+	#include <mpi.h>
46	+	#endif
47
48	<	namespace oopse {
49	<	SDMinimizer::SDMinimizer(SimInfo* info) : Minimizer(info) {
48	>
49	>	namespace OpenMD {
50	>	SDMinimizer::SDMinimizer(SimInfo* info) : Minimizer(info) {
51		direction.resize(ndim);
52		stepSize = paramSet->getStepSize();
53	<	}
53	>	}
54
55	<	void SDMinimizer::init() {
55	>	void SDMinimizer::init() {
56		calcG();
57
58		for(int i = 0; i < direction.size(); i++) {
59	<	direction[i] = -curG[i];
59	>	direction[i] = -curG[i];
60		}
61	<	}
61	>	}
62
63	<	int SDMinimizer::step() {
64	<	int lsStatus;
63	>	int SDMinimizer::step() {
64	>	int lsStatus;
65
66		prevF = curF;
67
#	Line 65 | Line 69 | int SDMinimizer::step() {
69		lsStatus = doLineSearch(direction, stepSize);
70
71		if (lsStatus < 0)
72	<	return -1;
72	>	return -1;
73		else
74	<	return 1;
75	<	}
74	>	return 1;
75	>	}
76
77	<	void SDMinimizer::prepareStep() {
77	>	void SDMinimizer::prepareStep() {
78		for(int i = 0; i < direction.size(); i++) {
79	<	direction[i] = -curG[i];
79	>	direction[i] = -curG[i];
80		}
81	<	}
81	>	}
82
83	<	int SDMinimizer::checkConvg() {
84	<	double fTol;
85	<	double relativeFTol; // relative tolerance
86	<	double deltaF;
87	<	double gTol;
88	<	double relativeGTol;
89	<	double gnorm;
83	>	int SDMinimizer::checkConvg() {
84	>	RealType fTol;
85	>	RealType relativeFTol; // relative tolerance
86	>	RealType deltaF;
87	>	RealType gTol;
88	>	RealType relativeGTol;
89	>	RealType gnorm;
90
91		// test function tolerance test
92		fTol = paramSet->getFTol();
#	Line 90 | Line 94 | int SDMinimizer::checkConvg() {
94		deltaF = prevF - curF;
95
96		if (fabs(deltaF) <= relativeFTol) {
97	<	if (bVerbose) {
98	<	std::cout << "function value tolerance test passed" << std::endl;
99	<	std::cout << "ftol = " << fTol << "\tdeltaf = " << deltaF << std::endl;
100	<	}
97	>	if (bVerbose) {
98	>	std::cout << "function value tolerance test passed" << std::endl;
99	>	std::cout << "ftol = " << fTol << "\tdeltaf = " << deltaF << std::endl;
100	>	}
101
102	<	return CONVG_FTOL;
102	>	return CONVG_FTOL;
103		}
104
105		//gradient tolerance test
#	Line 108 | Line 112 | int SDMinimizer::checkConvg() {
112
113		#else
114
115	<	double localDP;
116	<	double globalDP;
115	>	RealType localDP;
116	>	RealType globalDP;
117
118		localDP = dotProduct(curG, curG);
119	<	MPI_Allreduce(&localDP, &globalDP, 1, MPI_DOUBLE, MPI_SUM, MPI_COMM_WORLD);
119	>	MPI_Allreduce(&localDP, &globalDP, 1, MPI_REALTYPE, MPI_SUM, MPI_COMM_WORLD);
120		gnorm = sqrt(globalDP);
121
122		#endif
123
124		if (gnorm <= relativeGTol) {
125	<	std::cout << "gradient tolerance test" << std::endl;
126	<	std::cout << "gnorm = " << gnorm << "\trelativeGTol = " << relativeGTol
127	<	<< std::endl;
128	<	return CONVG_GTOL;
125	>	std::cout << "gradient tolerance test" << std::endl;
126	>	std::cout << "gnorm = " << gnorm << "\trelativeGTol = " << relativeGTol
127	>	<< std::endl;
128	>	return CONVG_GTOL;
129		}
130
131		//absolute gradient tolerance test
132
133		if (gnorm <= gTol) {
134	<	std::cout << "absolute gradient tolerance test" << std::endl;
135	<	std::cout << "gnorm = " << gnorm << "\tgTol = " << gTol << std::endl;
136	<	return CONVG_ABSGTOL;
134	>	std::cout << "absolute gradient tolerance test" << std::endl;
135	>	std::cout << "gnorm = " << gnorm << "\tgTol = " << gTol << std::endl;
136	>	return CONVG_ABSGTOL;
137		}
138
139		return CONVG_UNCONVG;
140	<	}
140	>	}
141
142		}

Comparing:
trunk/src/minimizers/SDMinimizer.cpp (property svn:keywords), Revision 246 by gezelter, Wed Jan 12 22:41:40 2005 UTC vs.
branches/development/src/minimizers/SDMinimizer.cpp (property svn:keywords), Revision 1627 by gezelter, Tue Sep 13 22:05:04 2011 UTC

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