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Comparing trunk/OOPSE-2.0/src/minimizers/CGFamilyMinimizer.cpp (file contents):
Revision 1490 by gezelter, Fri Sep 24 04:16:43 2004 UTC vs.
Revision 2204 by gezelter, Fri Apr 15 22:04:00 2005 UTC

# Line 1 | Line 1
1 < #include <math.h>
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 "OOPSEMinimizer.hpp"
45 < #include "Utility.hpp"
44 > #include "minimizers/CGFamilyMinimizer.hpp"
45 > #include "primitives/Molecule.hpp"
46 > #include "utils/Utility.hpp"
47  
48 < CGFamilyMinmizer::CGFamilyMinmizer(SimInfo *theInfo, ForceFields* the_ff ,
7 <                                                               MinimizerParameterSet * param)
8 <                         :OOPSEMinimizer(theInfo, the_ff, param){
9 <  prevG.resize(ndim);
10 <  prevX.resize(ndim);
11 <  direction.resize(ndim);
48 > namespace oopse {
49  
50 <  stepSize = paramSet->getStepSize();
50 >  CGFamilyMinimizer::CGFamilyMinimizer(SimInfo *info) : Minimizer(info){
51 >    prevG.resize(ndim);
52 >    prevX.resize(ndim);
53 >    direction.resize(ndim);
54  
55 < }
56 < int CGFamilyMinmizer::checkConvg(){
57 <  double fTol;
58 <  double relativeFTol;  // relative tolerance
59 <  double deltaF;
60 <  double gTol;
61 <  double relativeGTol;
62 <  double gnorm;
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;
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) {
72 >    if (fabs(deltaF) <= relativeFTol) {
73  
74 <    if (bVerbose){
75 <      cout << "function value tolerance test passed" << endl;
76 <      cout << "ftol = " << fTol
77 <             << "\tdeltaf = " << deltaF<< endl;
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      }
37 –    return CONVG_FTOL;
38 –  }
81    
82 < //gradient tolerance test
83 <  gTol = paramSet->getGTol();
84 <  relativeGTol = gTol * std::max(1.0,fabs(curF));
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));
87 >    gnorm = sqrt(dotProduct(curG, curG));
88   #else
89 <  double localDP;
90 <  double globalDP;
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);
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 <      cout << "gradient tolerance test" << endl;
99 <      cout << "gnorm = " << gnorm
100 <             << "\trelativeGTol = " << relativeGTol<< endl;
101 <    return CONVG_GTOL;
102 <  }
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
104 >    //absolute gradient tolerance test
105  
106 <  if (gnorm <= gTol) {
107 <      cout << "absolute gradient tolerance test" << endl;
108 <      cout << "gnorm = " << gnorm
109 <             << "\tgTol = " << gTol<< endl;
110 <    return CONVG_ABSGTOL;
111 <  }
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 < /*
114 <  //test step tolerance test
73 <
74 <  double stepTol = paramSet->getStepTol();
75 <  double snorm = stepTolNorm();
76 <  double xnorm =  Norm2(curX);
77 <  double sTol  = stepTol*max(1.0, xnorm);
78 <  if (snorm  <= sTol) {
79 <      cout << "step tolerance test passed" << endl;
80 <      cout << "stol = " << sTol
81 <             << "\tsnorm = " << snorm<< endl;
82 <    return CONVG_STEPTOL;
113 >    // did not converge yet
114 >    return CONVG_UNCONVG;
115    }
84 – */  
85 –  // did not converge yet
86 –  return CONVG_UNCONVG;
87 – }
116  
117 + }

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