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#include <math.h> |
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/* |
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* Copyright (c) 2005 The University of Notre Dame. All Rights Reserved. |
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* |
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* The University of Notre Dame grants you ("Licensee") a |
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* non-exclusive, royalty free, license to use, modify and |
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* redistribute this software in source and binary code form, provided |
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* that the following conditions are met: |
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* |
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* 1. Acknowledgement of the program authors must be made in any |
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* publication of scientific results based in part on use of the |
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* program. An acceptable form of acknowledgement is citation of |
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* the article in which the program was described (Matthew |
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* A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher |
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* J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented |
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* Parallel Simulation Engine for Molecular Dynamics," |
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* J. Comput. Chem. 26, pp. 252-271 (2005)) |
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* |
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* 2. Redistributions of source code must retain the above copyright |
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* notice, this list of conditions and the following disclaimer. |
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* |
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* 3. Redistributions in binary form must reproduce the above copyright |
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* notice, this list of conditions and the following disclaimer in the |
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* documentation and/or other materials provided with the |
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* distribution. |
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* |
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* This software is provided "AS IS," without a warranty of any |
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* kind. All express or implied conditions, representations and |
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* warranties, including any implied warranty of merchantability, |
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* fitness for a particular purpose or non-infringement, are hereby |
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* excluded. The University of Notre Dame and its licensors shall not |
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* be liable for any damages suffered by licensee as a result of |
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* using, modifying or distributing the software or its |
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* derivatives. In no event will the University of Notre Dame or its |
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* licensors be liable for any lost revenue, profit or data, or for |
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* direct, indirect, special, consequential, incidental or punitive |
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* damages, however caused and regardless of the theory of liability, |
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* arising out of the use of or inability to use software, even if the |
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* University of Notre Dame has been advised of the possibility of |
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* such damages. |
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*/ |
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|
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#include <cmath> |
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#include "minimizers/OOPSEMinimizer.hpp" |
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#include "minimizers/CGFamilyMinimizer.hpp" |
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#include "primitives/Molecule.hpp" |
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#include "utils/Utility.hpp" |
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CGFamilyMinmizer::CGFamilyMinmizer(SimInfo *theInfo, ForceFields* the_ff , |
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MinimizerParameterSet * param) |
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:OOPSEMinimizer(theInfo, the_ff, param){ |
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prevG.resize(ndim); |
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prevX.resize(ndim); |
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direction.resize(ndim); |
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namespace oopse { |
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stepSize = paramSet->getStepSize(); |
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CGFamilyMinimizer::CGFamilyMinimizer(SimInfo *info) : Minimizer(info){ |
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prevG.resize(ndim); |
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prevX.resize(ndim); |
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direction.resize(ndim); |
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stepSize = paramSet->getStepSize(); |
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} |
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int CGFamilyMinmizer::checkConvg(){ |
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|
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int CGFamilyMinimizer::checkConvg(){ |
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double fTol; |
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double relativeFTol; // relative tolerance |
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double deltaF; |
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if (fabs(deltaF) <= relativeFTol) { |
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if (bVerbose){ |
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cout << "function value tolerance test passed" << endl; |
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cout << "ftol = " << fTol |
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<< "\tdeltaf = " << deltaF<< endl; |
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std::cout << "function value tolerance test passed" << std::endl; |
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std::cout << "ftol = " << fTol |
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<< "\tdeltaf = " << deltaF<< std::endl; |
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} |
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return CONVG_FTOL; |
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} |
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#endif |
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if (gnorm <= relativeGTol) { |
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cout << "gradient tolerance test" << endl; |
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cout << "gnorm = " << gnorm |
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<< "\trelativeGTol = " << relativeGTol<< endl; |
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std::cout << "gradient tolerance test" << std::endl; |
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std::cout << "gnorm = " << gnorm |
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<< "\trelativeGTol = " << relativeGTol<< std::endl; |
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return CONVG_GTOL; |
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} |
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//absolute gradient tolerance test |
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if (gnorm <= gTol) { |
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cout << "absolute gradient tolerance test" << endl; |
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cout << "gnorm = " << gnorm |
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<< "\tgTol = " << gTol<< endl; |
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std::cout << "absolute gradient tolerance test" << std::endl; |
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std::cout << "gnorm = " << gnorm |
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<< "\tgTol = " << gTol<< std::endl; |
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return CONVG_ABSGTOL; |
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} |
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/* |
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//test step tolerance test |
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double stepTol = paramSet->getStepTol(); |
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double snorm = stepTolNorm(); |
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double xnorm = Norm2(curX); |
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double sTol = stepTol*max(1.0, xnorm); |
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if (snorm <= sTol) { |
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cout << "step tolerance test passed" << endl; |
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cout << "stol = " << sTol |
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<< "\tsnorm = " << snorm<< endl; |
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return CONVG_STEPTOL; |
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} |
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*/ |
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// did not converge yet |
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return CONVG_UNCONVG; |
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} |
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} |
