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Comparing trunk/OOPSE-2.0/src/minimizers/SDMinimizer.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 "OOPSEMinimizer.hpp"
2 < #include "Utility.hpp"
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 < SDMinimizer::SDMinimizer(SimInfo *theInfo, ForceFields* the_ff ,
46 <                                                               MinimizerParameterSet * param)
47 <                         :OOPSEMinimizer(theInfo, the_ff, param){
45 > namespace oopse {
46 >  SDMinimizer::SDMinimizer(SimInfo* info) : Minimizer(info) {
47 >    direction.resize(ndim);
48 >    stepSize = paramSet->getStepSize();
49 >  }
50  
51 <  direction.resize(ndim);
52 <  stepSize = paramSet->getStepSize();                        
10 < }
51 >  void SDMinimizer::init() {
52 >    calcG();
53  
54 < void SDMinimizer::init(){
54 >    for(int i = 0; i < direction.size(); i++) {
55 >      direction[i] = -curG[i];
56 >    }
57 >  }
58  
59 <  calcG();
60 <  
16 <  for(int i = 0; i < direction.size(); i++){    
17 <    direction[i] = -curG[i];
18 <  }  
19 < }  
59 >  int SDMinimizer::step() {
60 >    int lsStatus;
61  
62 < int SDMinimizer::step(){
63 <  int lsStatus;
64 <
24 <  prevF = curF;
25 <  
26 <  //optimize along the search direction and reset minimum point value
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 < }
67 >    if (lsStatus < 0)
68 >      return -1;
69 >    else
70 >      return 1;
71 >  }
72  
73 < void SDMinimizer::prepareStep(){
74 <  
75 <  for(int i = 0; i < direction.size(); i++){    
76 <    direction[i] = -curG[i];
77 <  }  
40 < }  
41 < int SDMinimizer::checkConvg(){
42 <  double fTol;
43 <  double relativeFTol;  // relative tolerance
44 <  double deltaF;
45 <  double gTol;
46 <  double relativeGTol;
47 <  double gnorm;
48 <  
73 >  void SDMinimizer::prepareStep() {
74 >    for(int i = 0; i < direction.size(); i++) {
75 >      direction[i] = -curG[i];
76 >    }
77 >  }
78  
79 <  // test function tolerance test
80 <  fTol =paramSet->getFTol();
81 <  relativeFTol = fTol * std::max(1.0,fabs(curF));  // relative tolerance
82 <  deltaF = prevF - curF;
83 <  
84 <  if (fabs(deltaF) <= relativeFTol) {
79 >  int SDMinimizer::checkConvg() {
80 >    double fTol;
81 >    double relativeFTol; // relative tolerance
82 >    double deltaF;
83 >    double gTol;
84 >    double relativeGTol;
85 >    double gnorm;
86  
87 <    if (bVerbose){
88 <      cout << "function value tolerance test passed" << endl;
89 <      cout << "ftol = " << fTol
90 <             << "\tdeltaf = " << deltaF<< endl;
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      }
62 –    return CONVG_FTOL;
63 –  }
64 –  
65 – //gradient tolerance test
66 –  gTol = paramSet->getGTol();
67 –  relativeGTol = gTol * std::max(1.0,fabs(curF));
100  
101 +    //gradient tolerance test
102 +    gTol = paramSet->getGTol();
103 +    relativeGTol = gTol * std::max(1.0, fabs(curF));
104 +
105   #ifndef IS_MPI
106 <  gnorm = sqrt(dotProduct(curG, curG));
106 >
107 >    gnorm = sqrt(dotProduct(curG, curG));
108 >
109   #else
72 –  double localDP;
73 –  double globalDP;
110  
111 <  localDP = dotProduct(curG, curG);
112 <  MPI_Allreduce(&localDP, &globalDP, 1, MPI_DOUBLE,MPI_SUM, MPI_COMM_WORLD);  
113 <  gnorm  = sqrt(globalDP);
111 >    double localDP;
112 >    double globalDP;
113 >
114 >    localDP = dotProduct(curG, curG);
115 >    MPI_Allreduce(&localDP, &globalDP, 1, MPI_DOUBLE, MPI_SUM, MPI_COMM_WORLD);
116 >    gnorm = sqrt(globalDP);
117 >
118   #endif
119  
120 <  if (gnorm <= relativeGTol) {
121 <      cout << "gradient tolerance test" << endl;
122 <      cout << "gnorm = " << gnorm
123 <             << "\trelativeGTol = " << relativeGTol<< endl;
124 <    return CONVG_GTOL;
125 <  }
86 <  
87 <  //absolute gradient tolerance test
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 <  if (gnorm <= gTol) {
128 <      cout << "absolute gradient tolerance test" << endl;
129 <      cout << "gnorm = " << gnorm
130 <             << "\tgTol = " << gTol<< endl;
131 <    return CONVG_ABSGTOL;
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  
96 –  return CONVG_UNCONVG;
138   }
98 –

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