| 1 |
< |
#include "OOPSEMinimizer.hpp" |
| 2 |
< |
#include "Utility.hpp" |
| 3 |
< |
void PRCGMinimizer::init(){ |
| 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(); |
| 47 |
> |
calcG(); |
| 48 |
|
|
| 49 |
< |
for(int i = 0; i < direction.size(); i++){ |
| 50 |
< |
direction[i] = -curG[i]; |
| 49 |
> |
for(int i = 0; i < direction.size(); i++){ |
| 50 |
> |
direction[i] = -curG[i]; |
| 51 |
> |
} |
| 52 |
> |
|
| 53 |
|
} |
| 54 |
|
|
| 55 |
< |
} |
| 56 |
< |
|
| 13 |
< |
int PRCGMinimizer::step(){ |
| 14 |
< |
int lsStatus; |
| 55 |
> |
int PRCGMinimizer::step(){ |
| 56 |
> |
int lsStatus; |
| 57 |
|
|
| 58 |
< |
prevF = curF; |
| 59 |
< |
prevG = curG; |
| 60 |
< |
prevX = curX; |
| 58 |
> |
prevF = curF; |
| 59 |
> |
prevG = curG; |
| 60 |
> |
prevX = curX; |
| 61 |
|
|
| 62 |
< |
//optimize along the search direction and reset minimum point value |
| 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 |
< |
} |
| 65 |
> |
if (lsStatus < 0) |
| 66 |
> |
return -1; |
| 67 |
> |
else |
| 68 |
> |
return 1; |
| 69 |
> |
} |
| 70 |
|
|
| 71 |
< |
void PRCGMinimizer::prepareStep(){ |
| 72 |
< |
vector<double> deltaGrad; |
| 73 |
< |
double beta; |
| 74 |
< |
size_t i; |
| 71 |
> |
void PRCGMinimizer::prepareStep(){ |
| 72 |
> |
std::vector<double> deltaGrad; |
| 73 |
> |
double beta; |
| 74 |
> |
size_t i; |
| 75 |
|
|
| 76 |
< |
deltaGrad.resize(ndim); |
| 76 |
> |
deltaGrad.resize(ndim); |
| 77 |
|
|
| 78 |
< |
//calculate the new direction using Polak-Ribiere Conjugate Gradient |
| 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]; |
| 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); |
| 84 |
> |
beta = dotProduct(deltaGrad, curG) / dotProduct(prevG, prevG); |
| 85 |
|
#else |
| 86 |
< |
double localDP1; |
| 87 |
< |
double localDP2; |
| 88 |
< |
double globalDP1; |
| 89 |
< |
double globalDP2; |
| 86 |
> |
double localDP1; |
| 87 |
> |
double localDP2; |
| 88 |
> |
double globalDP1; |
| 89 |
> |
double globalDP2; |
| 90 |
|
|
| 91 |
< |
localDP1 = dotProduct(deltaGrad, curG); |
| 92 |
< |
localDP2 = dotProduct(prevG, prevG); |
| 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); |
| 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; |
| 97 |
> |
beta = globalDP1 / globalDP2; |
| 98 |
|
#endif |
| 99 |
|
|
| 100 |
< |
for(i = 0; i < direction.size(); i++) |
| 101 |
< |
direction[i] = -curG[i] + beta * direction[i]; |
| 100 |
> |
for(i = 0; i < direction.size(); i++) |
| 101 |
> |
direction[i] = -curG[i] + beta * direction[i]; |
| 102 |
|
|
| 103 |
+ |
} |
| 104 |
+ |
|
| 105 |
|
} |
