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() {
    RealType fTol;
    RealType relativeFTol; // relative tolerance
    RealType deltaF;
    RealType gTol;
    RealType relativeGTol;
    RealType 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

    RealType localDP;
    RealType globalDP;

    localDP = dotProduct(curG, curG);
    MPI_Allreduce(&localDP, &globalDP, 1, MPI_REALTYPE, 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:	963
Committed:	Wed May 17 21:51:42 2006 UTC (18 years, 11 months ago) by tim
File size:	4298 byte(s)
Log Message:	Adding single precision capabilities to c++ side
#	Content
1	/*
2	* 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	#include "utils/Utility.hpp"
44
45	namespace oopse {
46	SDMinimizer::SDMinimizer(SimInfo* info) : Minimizer(info) {
47	direction.resize(ndim);
48	stepSize = paramSet->getStepSize();
49	}
50
51	void SDMinimizer::init() {
52	calcG();
53
54	for(int i = 0; i < direction.size(); i++) {
55	direction[i] = -curG[i];
56	}
57	}
58
59	int SDMinimizer::step() {
60	int lsStatus;
61
62	prevF = curF;
63
64	//optimize along the search direction and reset minimum point value
65	lsStatus = doLineSearch(direction, stepSize);
66
67	if (lsStatus < 0)
68	return -1;
69	else
70	return 1;
71	}
72
73	void SDMinimizer::prepareStep() {
74	for(int i = 0; i < direction.size(); i++) {
75	direction[i] = -curG[i];
76	}
77	}
78
79	int SDMinimizer::checkConvg() {
80	RealType fTol;
81	RealType relativeFTol; // relative tolerance
82	RealType deltaF;
83	RealType gTol;
84	RealType relativeGTol;
85	RealType gnorm;
86
87	// test function tolerance test
88	fTol = paramSet->getFTol();
89	relativeFTol = fTol * std::max(1.0, fabs(curF)); // relative tolerance
90	deltaF = prevF - curF;
91
92	if (fabs(deltaF) <= relativeFTol) {
93	if (bVerbose) {
94	std::cout << "function value tolerance test passed" << std::endl;
95	std::cout << "ftol = " << fTol << "\tdeltaf = " << deltaF << std::endl;
96	}
97
98	return CONVG_FTOL;
99	}
100
101	//gradient tolerance test
102	gTol = paramSet->getGTol();
103	relativeGTol = gTol * std::max(1.0, fabs(curF));
104
105	#ifndef IS_MPI
106
107	gnorm = sqrt(dotProduct(curG, curG));
108
109	#else
110
111	RealType localDP;
112	RealType globalDP;
113
114	localDP = dotProduct(curG, curG);
115	MPI_Allreduce(&localDP, &globalDP, 1, MPI_REALTYPE, MPI_SUM, MPI_COMM_WORLD);
116	gnorm = sqrt(globalDP);
117
118	#endif
119
120	if (gnorm <= relativeGTol) {
121	std::cout << "gradient tolerance test" << std::endl;
122	std::cout << "gnorm = " << gnorm << "\trelativeGTol = " << relativeGTol
123	<< std::endl;
124	return CONVG_GTOL;
125	}
126
127	//absolute gradient tolerance test
128
129	if (gnorm <= gTol) {
130	std::cout << "absolute gradient tolerance test" << std::endl;
131	std::cout << "gnorm = " << gnorm << "\tgTol = " << gTol << std::endl;
132	return CONVG_ABSGTOL;
133	}
134
135	return CONVG_UNCONVG;
136	}
137
138	}