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"
namespace oopse {
        
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:	2008
Committed:	Sun Feb 13 19:10:25 2005 UTC (19 years, 4 months ago) by tim
File size:	3357 byte(s)
Log Message:	dynamicProps get built
#	User	Rev	Content
1	gezelter	1930	/*
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	tim	2008	namespace oopse {
44
45	gezelter	1490	void PRCGMinimizer::init(){
46
47			calcG();
48
49			for(int i = 0; i < direction.size(); i++){
50			direction[i] = -curG[i];
51			}
52
53			}
54
55			int PRCGMinimizer::step(){
56			int lsStatus;
57
58			prevF = curF;
59			prevG = curG;
60			prevX = curX;
61
62			//optimize along the search direction and reset minimum point value
63			lsStatus = doLineSearch(direction, stepSize);
64
65			if (lsStatus < 0)
66			return -1;
67			else
68			return 1;
69			}
70
71			void PRCGMinimizer::prepareStep(){
72	gezelter	1930	std::vector<double> deltaGrad;
73	gezelter	1490	double beta;
74			size_t i;
75
76			deltaGrad.resize(ndim);
77
78			//calculate the new direction using Polak-Ribiere Conjugate Gradient
79
80			for(i = 0; i < curG.size(); i++)
81			deltaGrad[i] = curG[i] - prevG[i];
82
83			#ifndef IS_MPI
84			beta = dotProduct(deltaGrad, curG) / dotProduct(prevG, prevG);
85			#else
86			double localDP1;
87			double localDP2;
88			double globalDP1;
89			double globalDP2;
90
91			localDP1 = dotProduct(deltaGrad, curG);
92			localDP2 = dotProduct(prevG, prevG);
93
94			MPI_Allreduce(&localDP1, &globalDP1, 1, MPI_DOUBLE,MPI_SUM, MPI_COMM_WORLD);
95			MPI_Allreduce(&localDP2, &globalDP2, 1, MPI_DOUBLE,MPI_SUM, MPI_COMM_WORLD);
96
97			beta = globalDP1 / globalDP2;
98			#endif
99
100			for(i = 0; i < direction.size(); i++)
101			direction[i] = -curG[i] + beta * direction[i];
102
103			}
104	tim	2008
105			}