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root/OpenMD/trunk/src/minimizers/SDMinimizer.cpp
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Comparing trunk/src/minimizers/SDMinimizer.cpp (file contents):
Revision 2 by gezelter, Fri Sep 24 04:16:43 2004 UTC vs.
Revision 246 by gezelter, Wed Jan 12 22:41:40 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){
48 <
8 <  direction.resize(ndim);
9 <  stepSize = paramSet->getStepSize();                        
45 > namespace oopse {
46 > SDMinimizer::SDMinimizer(SimInfo* info) : Minimizer(info) {
47 >    direction.resize(ndim);
48 >    stepSize = paramSet->getStepSize();
49   }
50  
51 < void SDMinimizer::init(){
51 > void SDMinimizer::init() {
52 >    calcG();
53  
54 <  calcG();
55 <  
56 <  for(int i = 0; i < direction.size(); i++){    
57 <    direction[i] = -curG[i];
18 <  }  
19 < }  
54 >    for(int i = 0; i < direction.size(); i++) {
55 >        direction[i] = -curG[i];
56 >    }
57 > }
58  
59 < int SDMinimizer::step(){
59 > int SDMinimizer::step() {
60    int lsStatus;
61 <
62 <  prevF = curF;
63 <  
64 <  //optimize along the search direction and reset minimum point value
61 >
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;
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 <  }  
78 < }  
79 < int SDMinimizer::checkConvg(){
73 > void SDMinimizer::prepareStep() {
74 >    for(int i = 0; i < direction.size(); i++) {
75 >        direction[i] = -curG[i];
76 >    }
77 > }
78 >
79 > int SDMinimizer::checkConvg() {
80    double fTol;
81 <  double relativeFTol;  // relative tolerance
81 >  double relativeFTol; // relative tolerance
82    double deltaF;
83    double gTol;
84    double relativeGTol;
85    double gnorm;
48 –  
86  
87 <  // test function tolerance test
88 <  fTol =paramSet->getFTol();
89 <  relativeFTol = fTol * std::max(1.0,fabs(curF));  // relative tolerance
90 <  deltaF = prevF - curF;
54 <  
55 <  if (fabs(deltaF) <= relativeFTol) {
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 (bVerbose){
93 <      cout << "function value tolerance test passed" << endl;
94 <      cout << "ftol = " << fTol
95 <             << "\tdeltaf = " << deltaF<< endl;
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
110 +
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);
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) {
90 <      cout << "absolute gradient tolerance test" << endl;
91 <      cout << "gnorm = " << gnorm
92 <             << "\tgTol = " << gTol<< endl;
93 <    return CONVG_ABSGTOL;
94 <  }
127 >    //absolute gradient tolerance test
128  
129 <  return CONVG_UNCONVG;
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  
138 + }

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