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:	246
Committed:	Wed Jan 12 22:41:40 2005 UTC (20 years, 9 months ago) by gezelter
File size:	3890 byte(s)
Log Message:	merging new_design branch into OOPSE-2.0
#	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 <cmath>
43
44	#include "minimizers/CGFamilyMinimizer.hpp"
45	#include "primitives/Molecule.hpp"
46	#include "utils/Utility.hpp"
47
48	namespace oopse {
49
50	CGFamilyMinimizer::CGFamilyMinimizer(SimInfo *info) : Minimizer(info){
51	prevG.resize(ndim);
52	prevX.resize(ndim);
53	direction.resize(ndim);
54
55	stepSize = paramSet->getStepSize();
56	}
57
58	int CGFamilyMinimizer::checkConvg(){
59	double fTol;
60	double relativeFTol; // relative tolerance
61	double deltaF;
62	double gTol;
63	double relativeGTol;
64	double gnorm;
65
66
67	// test function tolerance test
68	fTol =paramSet->getFTol();
69	relativeFTol = fTol * std::max(1.0,fabs(curF)); // relative tolerance
70	deltaF = prevF - curF;
71
72	if (fabs(deltaF) <= relativeFTol) {
73
74	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	}
81
82	//gradient tolerance test
83	gTol = paramSet->getGTol();
84	relativeGTol = gTol * std::max(1.0,fabs(curF));
85
86	#ifndef IS_MPI
87	gnorm = sqrt(dotProduct(curG, curG));
88	#else
89	double localDP;
90	double globalDP;
91
92	localDP = dotProduct(curG, curG);
93	MPI_Allreduce(&localDP, &globalDP, 1, MPI_DOUBLE,MPI_SUM, MPI_COMM_WORLD);
94	gnorm = sqrt(globalDP);
95	#endif
96
97	if (gnorm <= relativeGTol) {
98	std::cout << "gradient tolerance test" << std::endl;
99	std::cout << "gnorm = " << gnorm
100	<< "\trelativeGTol = " << relativeGTol<< std::endl;
101	return CONVG_GTOL;
102	}
103
104	//absolute gradient tolerance test
105
106	if (gnorm <= gTol) {
107	std::cout << "absolute gradient tolerance test" << std::endl;
108	std::cout << "gnorm = " << gnorm
109	<< "\tgTol = " << gTol<< std::endl;
110	return CONVG_ABSGTOL;
111	}
112
113	// did not converge yet
114	return CONVG_UNCONVG;
115	}
116
117	}