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:	2204
Committed:	Fri Apr 15 22:04:00 2005 UTC (19 years, 2 months ago) by gezelter
File size:	3431 byte(s)
Log Message:	xemacs has been drafted to perform our indentation services
#	Content
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/PRCG.hpp"
43	namespace oopse {
44
45	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	std::vector<double> deltaGrad;
73	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
105	}