src/minimizers/SDMinimizer.cpp

/*
 * Copyright (c) 2005 The University of Notre Dame. All Rights Reserved.
 *
 * The University of Notre Dame grants you ("Licensee") a
 * non-exclusive, royalty free, license to use, modify and
 * redistribute this software in source and binary code form, provided
 * that the following conditions are met:
 *
 * 1. Acknowledgement of the program authors must be made in any
 *    publication of scientific results based in part on use of the
 *    program.  An acceptable form of acknowledgement is citation of
 *    the article in which the program was described (Matthew
 *    A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher
 *    J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented
 *    Parallel Simulation Engine for Molecular Dynamics,"
 *    J. Comput. Chem. 26, pp. 252-271 (2005))
 *
 * 2. Redistributions of source code must retain the above copyright
 *    notice, this list of conditions and the following disclaimer.
 *
 * 3. Redistributions in binary form must reproduce the above copyright
 *    notice, this list of conditions and the following disclaimer in the
 *    documentation and/or other materials provided with the
 *    distribution.
 *
 * This software is provided "AS IS," without a warranty of any
 * kind. All express or implied conditions, representations and
 * warranties, including any implied warranty of merchantability,
 * fitness for a particular purpose or non-infringement, are hereby
 * excluded.  The University of Notre Dame and its licensors shall not
 * be liable for any damages suffered by licensee as a result of
 * using, modifying or distributing the software or its
 * derivatives. In no event will the University of Notre Dame or its
 * licensors be liable for any lost revenue, profit or data, or for
 * direct, indirect, special, consequential, incidental or punitive
 * damages, however caused and regardless of the theory of liability,
 * arising out of the use of or inability to use software, even if the
 * University of Notre Dame has been advised of the possibility of
 * such damages.
 */
 
#include "minimizers/SDMinimizer.hpp"
#include "utils/Utility.hpp"

namespace oopse {
  SDMinimizer::SDMinimizer(SimInfo* info) : Minimizer(info) {
    direction.resize(ndim);
    stepSize = paramSet->getStepSize();
  }

  void SDMinimizer::init() {
    calcG();

    for(int i = 0; i < direction.size(); i++) {
      direction[i] = -curG[i];
    }
  }

  int SDMinimizer::step() {
    int lsStatus;

    prevF = curF;

    //optimize along the search direction and reset minimum point value
    lsStatus = doLineSearch(direction, stepSize);

    if (lsStatus < 0)
      return -1;
    else
      return 1;
  }

  void SDMinimizer::prepareStep() {
    for(int i = 0; i < direction.size(); i++) {
      direction[i] = -curG[i];
    }
  }

  int SDMinimizer::checkConvg() {
    double fTol;
    double relativeFTol; // relative tolerance
    double deltaF;
    double gTol;
    double relativeGTol;
    double gnorm;

    // test function tolerance test
    fTol = paramSet->getFTol();
    relativeFTol = fTol * std::max(1.0, fabs(curF)); // relative tolerance
    deltaF = prevF - curF;

    if (fabs(deltaF) <= relativeFTol) {
      if (bVerbose) {
        std::cout << "function value tolerance test passed" << std::endl;
        std::cout << "ftol = " << fTol << "\tdeltaf = " << deltaF << std::endl;
      }

      return CONVG_FTOL;
    }

    //gradient tolerance test
    gTol = paramSet->getGTol();
    relativeGTol = gTol * std::max(1.0, fabs(curF));

#ifndef IS_MPI

    gnorm = sqrt(dotProduct(curG, curG));

#else

    double localDP;
    double globalDP;

    localDP = dotProduct(curG, curG);
    MPI_Allreduce(&localDP, &globalDP, 1, MPI_DOUBLE, MPI_SUM, MPI_COMM_WORLD);
    gnorm = sqrt(globalDP);

#endif

    if (gnorm <= relativeGTol) {
      std::cout << "gradient tolerance test" << std::endl;
      std::cout << "gnorm = " << gnorm << "\trelativeGTol = " << relativeGTol
                << std::endl;
      return CONVG_GTOL;
    }

    //absolute gradient tolerance test

    if (gnorm <= gTol) {
      std::cout << "absolute gradient tolerance test" << std::endl;
      std::cout << "gnorm = " << gnorm << "\tgTol = " << gTol << std::endl;
      return CONVG_ABSGTOL;
    }

    return CONVG_UNCONVG;
  }

}
Revision:	2204
Committed:	Fri Apr 15 22:04:00 2005 UTC (19 years, 2 months ago) by gezelter
File size:	4280 byte(s)
Log Message:	xemacs has been drafted to perform our indentation services
#	User	Rev	Content
1	gezelter	2204	/*
2	gezelter	1930	* Copyright (c) 2005 The University of Notre Dame. All Rights Reserved.
3			*
4			* The University of Notre Dame grants you ("Licensee") a
5			* non-exclusive, royalty free, license to use, modify and
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
19			* notice, this list of conditions and the following disclaimer.
20			*
21			* 3. Redistributions in binary form must reproduce the above copyright
22			* notice, this list of conditions and the following disclaimer in the
23			* documentation and/or other materials provided with the
24			* distribution.
25			*
26			* This software is provided "AS IS," without a warranty of any
27			* kind. All express or implied conditions, representations and
28			* warranties, including any implied warranty of merchantability,
29			* fitness for a particular purpose or non-infringement, are hereby
30			* excluded. The University of Notre Dame and its licensors shall not
31			* be liable for any damages suffered by licensee as a result of
32			* using, modifying or distributing the software or its
33			* derivatives. In no event will the University of Notre Dame or its
34			* licensors be liable for any lost revenue, profit or data, or for
35			* direct, indirect, special, consequential, incidental or punitive
36			* damages, however caused and regardless of the theory of liability,
37			* arising out of the use of or inability to use software, even if the
38			* University of Notre Dame has been advised of the possibility of
39			* such damages.
40			*/
41
42			#include "minimizers/SDMinimizer.hpp"
43	tim	1492	#include "utils/Utility.hpp"
44	gezelter	1490
45	gezelter	1930	namespace oopse {
46	gezelter	2204	SDMinimizer::SDMinimizer(SimInfo* info) : Minimizer(info) {
47	gezelter	1930	direction.resize(ndim);
48			stepSize = paramSet->getStepSize();
49	gezelter	2204	}
50	gezelter	1490
51	gezelter	2204	void SDMinimizer::init() {
52	gezelter	1930	calcG();
53
54			for(int i = 0; i < direction.size(); i++) {
55	gezelter	2204	direction[i] = -curG[i];
56	gezelter	1930	}
57	gezelter	2204	}
58	gezelter	1490
59	gezelter	2204	int SDMinimizer::step() {
60			int lsStatus;
61	gezelter	1490
62	gezelter	1930	prevF = curF;
63	gezelter	1490
64	gezelter	1930	//optimize along the search direction and reset minimum point value
65	gezelter	1490	lsStatus = doLineSearch(direction, stepSize);
66
67	gezelter	1930	if (lsStatus < 0)
68	gezelter	2204	return -1;
69	gezelter	1930	else
70	gezelter	2204	return 1;
71			}
72	gezelter	1490
73	gezelter	2204	void SDMinimizer::prepareStep() {
74	gezelter	1930	for(int i = 0; i < direction.size(); i++) {
75	gezelter	2204	direction[i] = -curG[i];
76	gezelter	1930	}
77	gezelter	2204	}
78	gezelter	1930
79	gezelter	2204	int SDMinimizer::checkConvg() {
80			double fTol;
81			double relativeFTol; // relative tolerance
82			double deltaF;
83			double gTol;
84			double relativeGTol;
85			double gnorm;
86	gezelter	1490
87	gezelter	1930	// test function tolerance test
88			fTol = paramSet->getFTol();
89			relativeFTol = fTol * std::max(1.0, fabs(curF)); // relative tolerance
90			deltaF = prevF - curF;
91	gezelter	1490
92	gezelter	1930	if (fabs(deltaF) <= relativeFTol) {
93	gezelter	2204	if (bVerbose) {
94			std::cout << "function value tolerance test passed" << std::endl;
95			std::cout << "ftol = " << fTol << "\tdeltaf = " << deltaF << std::endl;
96			}
97	gezelter	1930
98	gezelter	2204	return CONVG_FTOL;
99	gezelter	1490	}
100
101	gezelter	1930	//gradient tolerance test
102			gTol = paramSet->getGTol();
103			relativeGTol = gTol * std::max(1.0, fabs(curF));
104
105	gezelter	1490	#ifndef IS_MPI
106	gezelter	1930
107			gnorm = sqrt(dotProduct(curG, curG));
108
109	gezelter	1490	#else
110	gezelter	1930
111	gezelter	2204	double localDP;
112			double globalDP;
113	gezelter	1490
114	gezelter	1930	localDP = dotProduct(curG, curG);
115			MPI_Allreduce(&localDP, &globalDP, 1, MPI_DOUBLE, MPI_SUM, MPI_COMM_WORLD);
116			gnorm = sqrt(globalDP);
117
118	gezelter	1490	#endif
119
120	gezelter	1930	if (gnorm <= relativeGTol) {
121	gezelter	2204	std::cout << "gradient tolerance test" << std::endl;
122			std::cout << "gnorm = " << gnorm << "\trelativeGTol = " << relativeGTol
123			<< std::endl;
124			return CONVG_GTOL;
125	gezelter	1930	}
126	gezelter	1490
127	gezelter	1930	//absolute gradient tolerance test
128	gezelter	1490
129	gezelter	1930	if (gnorm <= gTol) {
130	gezelter	2204	std::cout << "absolute gradient tolerance test" << std::endl;
131			std::cout << "gnorm = " << gnorm << "\tgTol = " << gTol << std::endl;
132			return CONVG_ABSGTOL;
133	gezelter	1930	}
134
135			return CONVG_UNCONVG;
136	gezelter	2204	}
137	gezelter	1490
138	gezelter	1930	}