src/minimizers/PRCG.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 "minimizers/PRCG.hpp"
void PRCGMinimizer::init(){

  calcG();
  
  for(int i = 0; i < direction.size(); i++){    
    direction[i] = -curG[i];
  }

}

int PRCGMinimizer::step(){
  int lsStatus;
  
  prevF = curF;
  prevG = curG;
  prevX = curX;

  //optimize along the search direction and reset minimum point value
    lsStatus = doLineSearch(direction, stepSize);

  if (lsStatus < 0)
    return -1;
  else
    return 1;
}

void PRCGMinimizer::prepareStep(){
   std::vector<double> deltaGrad;
  double beta;
  size_t i;

  deltaGrad.resize(ndim);
    
  //calculate the new direction using Polak-Ribiere Conjugate Gradient
  
  for(i = 0; i < curG.size(); i++)
    deltaGrad[i] = curG[i] - prevG[i];

#ifndef IS_MPI
  beta = dotProduct(deltaGrad, curG) / dotProduct(prevG, prevG);
#else
  double localDP1;
  double localDP2;
  double globalDP1;
  double globalDP2;

  localDP1 =  dotProduct(deltaGrad, curG);
  localDP2 = dotProduct(prevG, prevG);

  MPI_Allreduce(&localDP1, &globalDP1, 1, MPI_DOUBLE,MPI_SUM, MPI_COMM_WORLD);
  MPI_Allreduce(&localDP2, &globalDP2, 1, MPI_DOUBLE,MPI_SUM, MPI_COMM_WORLD);
  
  beta = globalDP1 / globalDP2;
#endif

  for(i = 0; i < direction.size(); i++)  
    direction[i] = -curG[i] + beta * direction[i];

}
Revision:	246
Committed:	Wed Jan 12 22:41:40 2005 UTC (20 years, 3 months ago) by gezelter
Original Path:	*trunk/src/minimizers/PRCG.cpp*
File size:	3334 byte(s)
Log Message:	merging new_design branch into OOPSE-2.0
#	User	Rev	Content
1	gezelter	246	/*
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/PRCG.hpp"
43	gezelter	2	void PRCGMinimizer::init(){
44
45			calcG();
46
47			for(int i = 0; i < direction.size(); i++){
48			direction[i] = -curG[i];
49			}
50
51			}
52
53			int PRCGMinimizer::step(){
54			int lsStatus;
55
56			prevF = curF;
57			prevG = curG;
58			prevX = curX;
59
60			//optimize along the search direction and reset minimum point value
61			lsStatus = doLineSearch(direction, stepSize);
62
63			if (lsStatus < 0)
64			return -1;
65			else
66			return 1;
67			}
68
69			void PRCGMinimizer::prepareStep(){
70	gezelter	246	std::vector<double> deltaGrad;
71	gezelter	2	double beta;
72			size_t i;
73
74			deltaGrad.resize(ndim);
75
76			//calculate the new direction using Polak-Ribiere Conjugate Gradient
77
78			for(i = 0; i < curG.size(); i++)
79			deltaGrad[i] = curG[i] - prevG[i];
80
81			#ifndef IS_MPI
82			beta = dotProduct(deltaGrad, curG) / dotProduct(prevG, prevG);
83			#else
84			double localDP1;
85			double localDP2;
86			double globalDP1;
87			double globalDP2;
88
89			localDP1 = dotProduct(deltaGrad, curG);
90			localDP2 = dotProduct(prevG, prevG);
91
92			MPI_Allreduce(&localDP1, &globalDP1, 1, MPI_DOUBLE,MPI_SUM, MPI_COMM_WORLD);
93			MPI_Allreduce(&localDP2, &globalDP2, 1, MPI_DOUBLE,MPI_SUM, MPI_COMM_WORLD);
94
95			beta = globalDP1 / globalDP2;
96			#endif
97
98			for(i = 0; i < direction.size(); i++)
99			direction[i] = -curG[i] + beta * direction[i];
100
101			}