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Comparing:
trunk/src/minimizers/SDMinimizer.cpp (file contents), Revision 3 by tim, Fri Sep 24 16:27:58 2004 UTC vs.
branches/development/src/minimizers/SDMinimizer.cpp (file contents), Revision 1627 by gezelter, Tue Sep 13 22:05:04 2011 UTC

# Line 1 | Line 1
1 < #include "minimizers/OOPSEMinimizer.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. Redistributions of source code must retain the above copyright
10 > *    notice, this list of conditions and the following disclaimer.
11 > *
12 > * 2. Redistributions in binary form must reproduce the above copyright
13 > *    notice, this list of conditions and the following disclaimer in the
14 > *    documentation and/or other materials provided with the
15 > *    distribution.
16 > *
17 > * This software is provided "AS IS," without a warranty of any
18 > * kind. All express or implied conditions, representations and
19 > * warranties, including any implied warranty of merchantability,
20 > * fitness for a particular purpose or non-infringement, are hereby
21 > * excluded.  The University of Notre Dame and its licensors shall not
22 > * be liable for any damages suffered by licensee as a result of
23 > * using, modifying or distributing the software or its
24 > * derivatives. In no event will the University of Notre Dame or its
25 > * licensors be liable for any lost revenue, profit or data, or for
26 > * direct, indirect, special, consequential, incidental or punitive
27 > * damages, however caused and regardless of the theory of liability,
28 > * arising out of the use of or inability to use software, even if the
29 > * University of Notre Dame has been advised of the possibility of
30 > * such damages.
31 > *
32 > * SUPPORT OPEN SCIENCE!  If you use OpenMD or its source code in your
33 > * research, please cite the appropriate papers when you publish your
34 > * work.  Good starting points are:
35 > *                                                                      
36 > * [1]  Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).            
37 > * [2]  Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).          
38 > * [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008).          
39 > * [4]  Vardeman & Gezelter, in progress (2009).                        
40 > */
41 >
42 > #include "minimizers/SDMinimizer.hpp"
43   #include "utils/Utility.hpp"
44 + #ifdef IS_MPI
45 + #include <mpi.h>
46 + #endif
47  
4 SDMinimizer::SDMinimizer(SimInfo *theInfo, ForceFields* the_ff ,
5                                                               MinimizerParameterSet * param)
6                         :OOPSEMinimizer(theInfo, the_ff, param){
48  
49 <  direction.resize(ndim);
50 <  stepSize = paramSet->getStepSize();                        
51 < }
49 > namespace OpenMD {
50 >  SDMinimizer::SDMinimizer(SimInfo* info) : Minimizer(info) {
51 >    direction.resize(ndim);
52 >    stepSize = paramSet->getStepSize();
53 >  }
54  
55 < void SDMinimizer::init(){
55 >  void SDMinimizer::init() {
56 >    calcG();
57  
58 <  calcG();
59 <  
60 <  for(int i = 0; i < direction.size(); i++){    
61 <    direction[i] = -curG[i];
18 <  }  
19 < }  
58 >    for(int i = 0; i < direction.size(); i++) {
59 >      direction[i] = -curG[i];
60 >    }
61 >  }
62  
63 < int SDMinimizer::step(){
64 <  int lsStatus;
23 <
24 <  prevF = curF;
25 <  
26 <  //optimize along the search direction and reset minimum point value
27 <    lsStatus = doLineSearch(direction, stepSize);
63 >  int SDMinimizer::step() {
64 >    int lsStatus;
65  
66 <  if (lsStatus < 0)
30 <    return -1;
31 <  else
32 <    return 1;
33 < }
66 >    prevF = curF;
67  
68 < void SDMinimizer::prepareStep(){
69 <  
37 <  for(int i = 0; i < direction.size(); i++){    
38 <    direction[i] = -curG[i];
39 <  }  
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 <  
68 >    //optimize along the search direction and reset minimum point value
69 >    lsStatus = doLineSearch(direction, stepSize);
70  
71 <  // test function tolerance test
72 <  fTol =paramSet->getFTol();
73 <  relativeFTol = fTol * std::max(1.0,fabs(curF));  // relative tolerance
74 <  deltaF = prevF - curF;
75 <  
55 <  if (fabs(deltaF) <= relativeFTol) {
71 >    if (lsStatus < 0)
72 >      return -1;
73 >    else
74 >      return 1;
75 >  }
76  
77 <    if (bVerbose){
78 <      cout << "function value tolerance test passed" << endl;
79 <      cout << "ftol = " << fTol
60 <             << "\tdeltaf = " << deltaF<< endl;
77 >  void SDMinimizer::prepareStep() {
78 >    for(int i = 0; i < direction.size(); i++) {
79 >      direction[i] = -curG[i];
80      }
62    return CONVG_FTOL;
81    }
64  
65 //gradient tolerance test
66  gTol = paramSet->getGTol();
67  relativeGTol = gTol * std::max(1.0,fabs(curF));
82  
83 +  int SDMinimizer::checkConvg() {
84 +    RealType fTol;
85 +    RealType relativeFTol; // relative tolerance
86 +    RealType deltaF;
87 +    RealType gTol;
88 +    RealType relativeGTol;
89 +    RealType gnorm;
90 +
91 +    // test function tolerance test
92 +    fTol = paramSet->getFTol();
93 +    relativeFTol = fTol * std::max(1.0, fabs(curF)); // relative tolerance
94 +    deltaF = prevF - curF;
95 +
96 +    if (fabs(deltaF) <= relativeFTol) {
97 +      if (bVerbose) {
98 +        std::cout << "function value tolerance test passed" << std::endl;
99 +        std::cout << "ftol = " << fTol << "\tdeltaf = " << deltaF << std::endl;
100 +      }
101 +
102 +      return CONVG_FTOL;
103 +    }
104 +
105 +    //gradient tolerance test
106 +    gTol = paramSet->getGTol();
107 +    relativeGTol = gTol * std::max(1.0, fabs(curF));
108 +
109   #ifndef IS_MPI
110 <  gnorm = sqrt(dotProduct(curG, curG));
110 >
111 >    gnorm = sqrt(dotProduct(curG, curG));
112 >
113   #else
72  double localDP;
73  double globalDP;
114  
115 <  localDP = dotProduct(curG, curG);
116 <  MPI_Allreduce(&localDP, &globalDP, 1, MPI_DOUBLE,MPI_SUM, MPI_COMM_WORLD);  
117 <  gnorm  = sqrt(globalDP);
115 >    RealType localDP;
116 >    RealType globalDP;
117 >
118 >    localDP = dotProduct(curG, curG);
119 >    MPI_Allreduce(&localDP, &globalDP, 1, MPI_REALTYPE, MPI_SUM, MPI_COMM_WORLD);
120 >    gnorm = sqrt(globalDP);
121 >
122   #endif
123  
124 <  if (gnorm <= relativeGTol) {
125 <      cout << "gradient tolerance test" << endl;
126 <      cout << "gnorm = " << gnorm
127 <             << "\trelativeGTol = " << relativeGTol<< endl;
128 <    return CONVG_GTOL;
129 <  }
86 <  
87 <  //absolute gradient tolerance test
124 >    if (gnorm <= relativeGTol) {
125 >      std::cout << "gradient tolerance test" << std::endl;
126 >      std::cout << "gnorm = " << gnorm << "\trelativeGTol = " << relativeGTol
127 >                << std::endl;
128 >      return CONVG_GTOL;
129 >    }
130  
131 <  if (gnorm <= gTol) {
132 <      cout << "absolute gradient tolerance test" << endl;
133 <      cout << "gnorm = " << gnorm
134 <             << "\tgTol = " << gTol<< endl;
135 <    return CONVG_ABSGTOL;
131 >    //absolute gradient tolerance test
132 >
133 >    if (gnorm <= gTol) {
134 >      std::cout << "absolute gradient tolerance test" << std::endl;
135 >      std::cout << "gnorm = " << gnorm << "\tgTol = " << gTol << std::endl;
136 >      return CONVG_ABSGTOL;
137 >    }
138 >
139 >    return CONVG_UNCONVG;
140    }
141  
96  return CONVG_UNCONVG;
142   }
98

Comparing:
trunk/src/minimizers/SDMinimizer.cpp (property svn:keywords), Revision 3 by tim, Fri Sep 24 16:27:58 2004 UTC vs.
branches/development/src/minimizers/SDMinimizer.cpp (property svn:keywords), Revision 1627 by gezelter, Tue Sep 13 22:05:04 2011 UTC

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