src/minimizers/CGFamilyMinimizer.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 <cmath>

#include "minimizers/CGFamilyMinimizer.hpp"
#include "primitives/Molecule.hpp"
#include "utils/Utility.hpp"

namespace oopse {

  CGFamilyMinimizer::CGFamilyMinimizer(SimInfo *info) : Minimizer(info){
    prevG.resize(ndim);
    prevX.resize(ndim);
    direction.resize(ndim);

    stepSize = paramSet->getStepSize();
  }

  int CGFamilyMinimizer::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;
    }

    // did not converge yet
    return CONVG_UNCONVG;
  }

}
Revision:	2204
Committed:	Fri Apr 15 22:04:00 2005 UTC (19 years, 2 months ago) by gezelter
File size:	3924 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 <cmath>
43	gezelter	1490
44	gezelter	1930	#include "minimizers/CGFamilyMinimizer.hpp"
45			#include "primitives/Molecule.hpp"
46	tim	1492	#include "utils/Utility.hpp"
47	gezelter	1490
48	gezelter	1930	namespace oopse {
49	gezelter	1490
50	gezelter	2204	CGFamilyMinimizer::CGFamilyMinimizer(SimInfo *info) : Minimizer(info){
51	gezelter	1930	prevG.resize(ndim);
52			prevX.resize(ndim);
53			direction.resize(ndim);
54	gezelter	1490
55	gezelter	1930	stepSize = paramSet->getStepSize();
56	gezelter	2204	}
57	gezelter	1930
58	gezelter	2204	int CGFamilyMinimizer::checkConvg(){
59			double fTol;
60			double relativeFTol; // relative tolerance
61			double deltaF;
62			double gTol;
63			double relativeGTol;
64			double gnorm;
65	gezelter	1490
66
67	gezelter	2204	// test function tolerance test
68			fTol =paramSet->getFTol();
69			relativeFTol = fTol * std::max(1.0,fabs(curF)); // relative tolerance
70			deltaF = prevF - curF;
71	gezelter	1490
72	gezelter	2204	if (fabs(deltaF) <= relativeFTol) {
73	gezelter	1490
74	gezelter	2204	if (bVerbose){
75			std::cout << "function value tolerance test passed" << std::endl;
76			std::cout << "ftol = " << fTol
77			<< "\tdeltaf = " << deltaF<< std::endl;
78			}
79			return CONVG_FTOL;
80	gezelter	1490	}
81
82	gezelter	2204	//gradient tolerance test
83			gTol = paramSet->getGTol();
84			relativeGTol = gTol * std::max(1.0,fabs(curF));
85	gezelter	1490
86			#ifndef IS_MPI
87	gezelter	2204	gnorm = sqrt(dotProduct(curG, curG));
88	gezelter	1490	#else
89	gezelter	2204	double localDP;
90			double globalDP;
91	gezelter	1490
92	gezelter	2204	localDP = dotProduct(curG, curG);
93			MPI_Allreduce(&localDP, &globalDP, 1, MPI_DOUBLE,MPI_SUM, MPI_COMM_WORLD);
94			gnorm = sqrt(globalDP);
95	gezelter	1490	#endif
96
97	gezelter	2204	if (gnorm <= relativeGTol) {
98	gezelter	1930	std::cout << "gradient tolerance test" << std::endl;
99			std::cout << "gnorm = " << gnorm
100	gezelter	2204	<< "\trelativeGTol = " << relativeGTol<< std::endl;
101			return CONVG_GTOL;
102			}
103	gezelter	1490
104	gezelter	2204	//absolute gradient tolerance test
105	gezelter	1490
106	gezelter	2204	if (gnorm <= gTol) {
107	gezelter	1930	std::cout << "absolute gradient tolerance test" << std::endl;
108			std::cout << "gnorm = " << gnorm
109	gezelter	2204	<< "\tgTol = " << gTol<< std::endl;
110			return CONVG_ABSGTOL;
111			}
112
113			// did not converge yet
114			return CONVG_UNCONVG;
115	gezelter	1490	}
116
117			}