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#ifndef _MININIZERPARAMETERSET_H_ |
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#define _MININIZERPARAMETERSET_H_ |
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|
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const double DEFAULTTOLERANCE = 1.0e-8; |
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|
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// base class of minimizer's parameter set |
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class MinimizerParameterSet{ |
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public: |
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|
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MinimizerParameterSet() {setDefaultParameter();} |
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MinimizerParameterSet(MinimizerParameterSet& param) {*this = param;} |
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|
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void operator= (MinimizerParameterSet& param) { |
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|
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maxIteration = param.maxIteration; |
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stepSize = param.stepSize; |
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stepTol = param.stepTol; |
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fTol = param.fTol; |
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gTol = param.gTol; |
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|
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writeFrq = param.writeFrq; |
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|
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lsMaxIteration = param.lsMaxIteration; |
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lsTol = param.lsTol; |
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|
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} |
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|
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virtual void setDefaultParameter(){ |
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maxIteration = 200; |
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stepSize = 0.01; |
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stepTol = DEFAULTTOLERANCE; |
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fTol = DEFAULTTOLERANCE; |
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gTol = DEFAULTTOLERANCE; |
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|
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writeFrq = maxIteration; |
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|
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lsMaxIteration = 50; |
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lsTol = DEFAULTTOLERANCE; |
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} |
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|
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void setStepTol(double tol) { stepTol = tol;} |
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double getStepTol() { return stepTol;} |
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|
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void setStepSize(double size) { stepSize = size;} |
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double getStepSize() { return stepSize;} |
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|
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void setMaxIteration(int iter) { maxIteration = iter;} |
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int getMaxIteration() {return maxIteration;} |
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|
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void setFTol(double tol) {fTol = tol;} |
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double getFTol() {return fTol;} |
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|
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void setGTol(double tol) {gTol = tol;} |
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double getGTol() {return gTol;} |
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|
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void setLineSearchTol(double tol) {lsTol = tol;} |
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double getLineSearchTol() {return lsTol;} |
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|
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void setLineSearchMaxIteration(int iter) {lsMaxIteration = iter;} |
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int getLineSearchMaxIteration() {return lsMaxIteration;} |
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|
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void setWriteFrq(int frq) {writeFrq = frq;} |
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int getWriteFrq() {return writeFrq;} |
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|
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protected: |
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|
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int maxIteration; |
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double stepTol; |
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double fTol; |
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double gTol; |
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double stepSize; |
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|
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int lsMaxIteration; |
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double lsTol; |
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|
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int writeFrq; |
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//int resetFrq; |
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/* |
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// Absolute tolerance |
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vector<double> absTol; |
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|
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// Relative tolerance |
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vector<double> relTol; |
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|
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// Total specified tolerance at convergence |
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vector<double> totTol; |
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|
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// Tolerance achieved at convergence. |
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vector<double> achTol; |
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*/ |
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}; |
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|
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|
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#endif |
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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. 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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* 2. 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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* SUPPORT OPEN SCIENCE! If you use OpenMD or its source code in your |
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* research, please cite the appropriate papers when you publish your |
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* work. Good starting points are: |
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* |
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* [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005). |
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* [2] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006). |
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* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008). |
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* [4] Vardeman & Gezelter, in progress (2009). |
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*/ |
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|
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#ifndef MINIMIZERS_MININIZERPARAMETERSET_HPP |
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#define MINIMIZERS_MININIZERPARAMETERSET_HPP |
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#include "brains/SimInfo.hpp" |
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namespace OpenMD { |
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|
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// base class of minimizer's parameter set |
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|
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class MinimizerParameterSet { |
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public: |
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|
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MinimizerParameterSet(SimInfo* info); |
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|
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void setDefaultParameter(); |
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|
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void setStepTol(RealType tol) { |
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stepTol = tol; |
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} |
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|
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RealType getStepTol() { |
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return stepTol; |
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} |
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|
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void setStepSize(RealType size) { |
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stepSize = size; |
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} |
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|
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RealType getStepSize() { |
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return stepSize; |
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} |
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|
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void setMaxIteration(int iter) { |
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maxIteration = iter; |
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} |
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|
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int getMaxIteration() { |
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return maxIteration; |
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} |
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|
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void setFTol(RealType tol) { |
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fTol = tol; |
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} |
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|
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RealType getFTol() { |
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return fTol; |
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} |
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|
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void setGTol(RealType tol) { |
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gTol = tol; |
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} |
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|
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RealType getGTol() { |
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return gTol; |
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} |
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|
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void setLineSearchTol(RealType tol) { |
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lsTol = tol; |
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} |
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|
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RealType getLineSearchTol() { |
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return lsTol; |
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} |
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|
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void setLineSearchMaxIteration(int iter) { |
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lsMaxIteration = iter; |
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} |
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|
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int getLineSearchMaxIteration() { |
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return lsMaxIteration; |
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} |
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|
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void setWriteFreq(int freq) { |
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writeFreq = freq; |
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} |
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|
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int getWriteFreq() { |
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return writeFreq; |
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} |
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|
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protected: |
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|
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int maxIteration; |
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|
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RealType stepTol; |
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|
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RealType fTol; |
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|
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RealType gTol; |
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|
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RealType stepSize; |
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|
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int lsMaxIteration; |
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|
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RealType lsTol; |
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|
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int writeFreq; |
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|
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const RealType defaultTolerance; |
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|
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}; |
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|
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} |
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#endif |
