| 1 |
< |
#include <math.h> |
| 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 <cmath> |
| 43 |
|
|
| 44 |
< |
#include "OOPSEMinimizer.hpp" |
| 45 |
< |
#include "Utility.hpp" |
| 44 |
> |
#include "minimizers/CGFamilyMinimizer.hpp" |
| 45 |
> |
#include "primitives/Molecule.hpp" |
| 46 |
> |
#include "utils/Utility.hpp" |
| 47 |
|
|
| 48 |
< |
CGFamilyMinmizer::CGFamilyMinmizer(SimInfo *theInfo, ForceFields* the_ff , |
| 7 |
< |
MinimizerParameterSet * param) |
| 8 |
< |
:OOPSEMinimizer(theInfo, the_ff, param){ |
| 9 |
< |
prevG.resize(ndim); |
| 10 |
< |
prevX.resize(ndim); |
| 11 |
< |
direction.resize(ndim); |
| 48 |
> |
namespace oopse { |
| 49 |
|
|
| 50 |
< |
stepSize = paramSet->getStepSize(); |
| 50 |
> |
CGFamilyMinimizer::CGFamilyMinimizer(SimInfo *info) : Minimizer(info){ |
| 51 |
> |
prevG.resize(ndim); |
| 52 |
> |
prevX.resize(ndim); |
| 53 |
> |
direction.resize(ndim); |
| 54 |
|
|
| 55 |
+ |
stepSize = paramSet->getStepSize(); |
| 56 |
|
} |
| 57 |
< |
int CGFamilyMinmizer::checkConvg(){ |
| 57 |
> |
|
| 58 |
> |
int CGFamilyMinimizer::checkConvg(){ |
| 59 |
|
double fTol; |
| 60 |
|
double relativeFTol; // relative tolerance |
| 61 |
|
double deltaF; |
| 72 |
|
if (fabs(deltaF) <= relativeFTol) { |
| 73 |
|
|
| 74 |
|
if (bVerbose){ |
| 75 |
< |
cout << "function value tolerance test passed" << endl; |
| 76 |
< |
cout << "ftol = " << fTol |
| 77 |
< |
<< "\tdeltaf = " << deltaF<< endl; |
| 75 |
> |
std::cout << "function value tolerance test passed" << std::endl; |
| 76 |
> |
std::cout << "ftol = " << fTol |
| 77 |
> |
<< "\tdeltaf = " << deltaF<< std::endl; |
| 78 |
|
} |
| 79 |
|
return CONVG_FTOL; |
| 80 |
|
} |
| 95 |
|
#endif |
| 96 |
|
|
| 97 |
|
if (gnorm <= relativeGTol) { |
| 98 |
< |
cout << "gradient tolerance test" << endl; |
| 99 |
< |
cout << "gnorm = " << gnorm |
| 100 |
< |
<< "\trelativeGTol = " << relativeGTol<< endl; |
| 98 |
> |
std::cout << "gradient tolerance test" << std::endl; |
| 99 |
> |
std::cout << "gnorm = " << gnorm |
| 100 |
> |
<< "\trelativeGTol = " << relativeGTol<< std::endl; |
| 101 |
|
return CONVG_GTOL; |
| 102 |
|
} |
| 103 |
|
|
| 104 |
|
//absolute gradient tolerance test |
| 105 |
|
|
| 106 |
|
if (gnorm <= gTol) { |
| 107 |
< |
cout << "absolute gradient tolerance test" << endl; |
| 108 |
< |
cout << "gnorm = " << gnorm |
| 109 |
< |
<< "\tgTol = " << gTol<< endl; |
| 107 |
> |
std::cout << "absolute gradient tolerance test" << std::endl; |
| 108 |
> |
std::cout << "gnorm = " << gnorm |
| 109 |
> |
<< "\tgTol = " << gTol<< std::endl; |
| 110 |
|
return CONVG_ABSGTOL; |
| 111 |
|
} |
| 112 |
|
|
| 71 |
– |
/* |
| 72 |
– |
//test step tolerance test |
| 73 |
– |
|
| 74 |
– |
double stepTol = paramSet->getStepTol(); |
| 75 |
– |
double snorm = stepTolNorm(); |
| 76 |
– |
double xnorm = Norm2(curX); |
| 77 |
– |
double sTol = stepTol*max(1.0, xnorm); |
| 78 |
– |
if (snorm <= sTol) { |
| 79 |
– |
cout << "step tolerance test passed" << endl; |
| 80 |
– |
cout << "stol = " << sTol |
| 81 |
– |
<< "\tsnorm = " << snorm<< endl; |
| 82 |
– |
return CONVG_STEPTOL; |
| 83 |
– |
} |
| 84 |
– |
*/ |
| 113 |
|
// did not converge yet |
| 114 |
|
return CONVG_UNCONVG; |
| 115 |
|
} |
| 116 |
|
|
| 117 |
+ |
} |
