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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, |
| 20 |
* 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] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010). |
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* [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). |
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*/ |
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|
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#include <cmath> |
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|
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|
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#include "io/StatWriter.hpp" |
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#include "minimizers/Minimizer.hpp" |
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#include "primitives/Molecule.hpp" |
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#ifdef IS_MPI |
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#include <mpi.h> |
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#endif |
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namespace OpenMD { |
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RealType dotProduct(const std::vector<RealType>& v1, const std::vector<RealType>& v2) { |
| 54 |
if (v1.size() != v2.size()) { |
| 55 |
|
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} |
| 57 |
|
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|
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RealType result = 0.0; |
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for (unsigned int i = 0; i < v1.size(); ++i) { |
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result += v1[i] * v2[i]; |
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} |
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|
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return result; |
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} |
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|
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Minimizer::Minimizer(SimInfo* rhs) : |
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info(rhs), usingShake(false) { |
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|
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forceMan = new ForceManager(info); |
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paramSet= new MinimizerParameterSet(info), calcDim(); |
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curX = getCoor(); |
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curG.resize(ndim); |
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|
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} |
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|
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Minimizer::~Minimizer() { |
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delete forceMan; |
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delete paramSet; |
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} |
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|
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void Minimizer::calcEnergyGradient(std::vector<RealType> &x, |
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std::vector<RealType> &grad, RealType&energy, int&status) { |
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|
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SimInfo::MoleculeIterator i; |
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Molecule::IntegrableObjectIterator j; |
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Molecule* mol; |
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StuntDouble* integrableObject; |
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std::vector<RealType> myGrad; |
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int shakeStatus; |
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|
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status = 1; |
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|
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setCoor(x); |
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|
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if (usingShake) { |
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shakeStatus = shakeR(); |
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} |
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|
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energy = calcPotential(); |
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|
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if (usingShake) { |
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shakeStatus = shakeF(); |
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} |
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|
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x = getCoor(); |
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|
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int index = 0; |
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|
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for (mol = info->beginMolecule(i); mol != NULL; mol = info->nextMolecule(i)) { |
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for (integrableObject = mol->beginIntegrableObject(j); integrableObject != NULL; |
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integrableObject = mol->nextIntegrableObject(j)) { |
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|
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myGrad = integrableObject->getGrad(); |
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for (unsigned int k = 0; k < myGrad.size(); ++k) { |
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|
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grad[index++] = myGrad[k]; |
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} |
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} |
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} |
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|
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} |
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|
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void Minimizer::setCoor(std::vector<RealType> &x) { |
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Vector3d position; |
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Vector3d eulerAngle; |
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SimInfo::MoleculeIterator i; |
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Molecule::IntegrableObjectIterator j; |
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Molecule* mol; |
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StuntDouble* integrableObject; |
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int index = 0; |
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|
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for (mol = info->beginMolecule(i); mol != NULL; mol = info->nextMolecule(i)) { |
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for (integrableObject = mol->beginIntegrableObject(j); integrableObject != NULL; |
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integrableObject = mol->nextIntegrableObject(j)) { |
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|
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position[0] = x[index++]; |
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position[1] = x[index++]; |
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position[2] = x[index++]; |
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|
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integrableObject->setPos(position); |
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|
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if (integrableObject->isDirectional()) { |
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eulerAngle[0] = x[index++]; |
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eulerAngle[1] = x[index++]; |
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eulerAngle[2] = x[index++]; |
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|
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integrableObject->setEuler(eulerAngle); |
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} |
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} |
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} |
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|
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} |
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|
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std::vector<RealType> Minimizer::getCoor() { |
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Vector3d position; |
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Vector3d eulerAngle; |
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SimInfo::MoleculeIterator i; |
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Molecule::IntegrableObjectIterator j; |
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Molecule* mol; |
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StuntDouble* integrableObject; |
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int index = 0; |
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std::vector<RealType> x(getDim()); |
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|
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for (mol = info->beginMolecule(i); mol != NULL; mol = info->nextMolecule(i)) { |
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for (integrableObject = mol->beginIntegrableObject(j); integrableObject != NULL; |
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integrableObject = mol->nextIntegrableObject(j)) { |
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|
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position = integrableObject->getPos(); |
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x[index++] = position[0]; |
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x[index++] = position[1]; |
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x[index++] = position[2]; |
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|
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if (integrableObject->isDirectional()) { |
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eulerAngle = integrableObject->getEuler(); |
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x[index++] = eulerAngle[0]; |
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x[index++] = eulerAngle[1]; |
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x[index++] = eulerAngle[2]; |
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} |
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} |
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} |
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return x; |
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} |
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|
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|
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/* |
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int Minimizer::shakeR() { |
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int i, j; |
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|
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int done; |
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|
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RealType posA[3], posB[3]; |
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|
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RealType velA[3], velB[3]; |
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|
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RealType pab[3]; |
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|
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RealType rab[3]; |
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|
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int a, b, |
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ax, ay, |
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az, bx, |
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by, bz; |
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|
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RealType rma, rmb; |
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|
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RealType dx, dy, |
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dz; |
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|
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RealType rpab; |
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|
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RealType rabsq, pabsq, |
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rpabsq; |
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|
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RealType diffsq; |
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|
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RealType gab; |
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|
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int iteration; |
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|
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for(i = 0; i < nAtoms; i++) { |
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moving[i] = 0; |
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|
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moved[i] = 1; |
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} |
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|
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iteration = 0; |
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|
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done = 0; |
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|
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while (!done && (iteration < maxIteration)) { |
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done = 1; |
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|
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for(i = 0; i < nConstrained; i++) { |
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a = constrainedA[i]; |
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|
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b = constrainedB[i]; |
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|
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ax = (a * 3) + 0; |
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|
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ay = (a * 3) + 1; |
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|
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az = (a * 3) + 2; |
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|
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bx = (b * 3) + 0; |
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|
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by = (b * 3) + 1; |
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|
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bz = (b * 3) + 2; |
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|
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if (moved[a] || moved[b]) { |
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posA = atoms[a]->getPos(); |
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|
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posB = atoms[b]->getPos(); |
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|
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for(j = 0; j < 3; j++) |
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pab[j] = posA[j] - posB[j]; |
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|
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//periodic boundary condition |
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|
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info->wrapVector(pab); |
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|
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pabsq = pab[0] * pab[0] + pab[1] * pab[1] + pab[2] * pab[2]; |
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|
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rabsq = constrainedDsqr[i]; |
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|
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diffsq = rabsq - pabsq; |
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|
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// the original rattle code from alan tidesley |
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|
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if (fabs(diffsq) > (tol * rabsq * 2)) { |
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rab[0] = oldPos[ax] - oldPos[bx]; |
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|
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rab[1] = oldPos[ay] - oldPos[by]; |
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|
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rab[2] = oldPos[az] - oldPos[bz]; |
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|
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info->wrapVector(rab); |
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|
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rpab = rab[0] * pab[0] + rab[1] * pab[1] + rab[2] * pab[2]; |
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|
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rpabsq = rpab * rpab; |
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|
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if (rpabsq < (rabsq * -diffsq)) { |
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|
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#ifdef IS_MPI |
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|
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a = atoms[a]->getGlobalIndex(); |
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|
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b = atoms[b]->getGlobalIndex(); |
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|
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#endif //is_mpi |
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|
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//std::cerr << "Waring: constraint failure" << std::endl; |
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|
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gab = sqrt(rabsq / pabsq); |
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|
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rab[0] = (posA[0] - posB[0]) |
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* gab; |
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|
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rab[1] = (posA[1] - posB[1]) |
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* gab; |
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|
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rab[2] = (posA[2] - posB[2]) |
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* gab; |
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|
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info->wrapVector(rab); |
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|
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rpab = |
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rab[0] * pab[0] + rab[1] * pab[1] + rab[2] * pab[2]; |
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} |
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|
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//rma = 1.0 / atoms[a]->getMass(); |
| 314 |
|
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//rmb = 1.0 / atoms[b]->getMass(); |
| 316 |
|
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rma = 1.0; |
| 318 |
|
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rmb = 1.0; |
| 320 |
|
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gab = diffsq / (2.0 * (rma + rmb) * rpab); |
| 322 |
|
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dx = rab[0]* |
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gab; |
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|
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dy = rab[1]* |
| 327 |
gab; |
| 328 |
|
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dz = rab[2]* |
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gab; |
| 331 |
|
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posA[0] += rma *dx; |
| 333 |
|
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posA[1] += rma *dy; |
| 335 |
|
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posA[2] += rma *dz; |
| 337 |
|
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atoms[a]->setPos(posA); |
| 339 |
|
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posB[0] -= rmb *dx; |
| 341 |
|
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posB[1] -= rmb *dy; |
| 343 |
|
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posB[2] -= rmb *dz; |
| 345 |
|
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atoms[b]->setPos(posB); |
| 347 |
|
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moving[a] = 1; |
| 349 |
|
| 350 |
moving[b] = 1; |
| 351 |
|
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done = 0; |
| 353 |
} |
| 354 |
} |
| 355 |
} |
| 356 |
|
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for(i = 0; i < nAtoms; i++) { |
| 358 |
moved[i] = moving[i]; |
| 359 |
|
| 360 |
moving[i] = 0; |
| 361 |
} |
| 362 |
|
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iteration++; |
| 364 |
} |
| 365 |
|
| 366 |
if (!done) { |
| 367 |
std::cerr << "Waring: can not constraint within maxIteration" |
| 368 |
<< std::endl; |
| 369 |
|
| 370 |
return -1; |
| 371 |
} else |
| 372 |
return 1; |
| 373 |
} |
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|
| 375 |
//remove constraint force along the bond direction |
| 376 |
|
| 377 |
|
| 378 |
int Minimizer::shakeF() { |
| 379 |
int i, j; |
| 380 |
|
| 381 |
int done; |
| 382 |
|
| 383 |
RealType posA[3], posB[3]; |
| 384 |
|
| 385 |
RealType frcA[3], frcB[3]; |
| 386 |
|
| 387 |
RealType rab[3], fpab[3]; |
| 388 |
|
| 389 |
int a, b, |
| 390 |
ax, ay, |
| 391 |
az, bx, |
| 392 |
by, bz; |
| 393 |
|
| 394 |
RealType rma, rmb; |
| 395 |
|
| 396 |
RealType rvab; |
| 397 |
|
| 398 |
RealType gab; |
| 399 |
|
| 400 |
RealType rabsq; |
| 401 |
|
| 402 |
RealType rfab; |
| 403 |
|
| 404 |
int iteration; |
| 405 |
|
| 406 |
for(i = 0; i < nAtoms; i++) { |
| 407 |
moving[i] = 0; |
| 408 |
|
| 409 |
moved[i] = 1; |
| 410 |
} |
| 411 |
|
| 412 |
done = 0; |
| 413 |
|
| 414 |
iteration = 0; |
| 415 |
|
| 416 |
while (!done && (iteration < maxIteration)) { |
| 417 |
done = 1; |
| 418 |
|
| 419 |
for(i = 0; i < nConstrained; i++) { |
| 420 |
a = constrainedA[i]; |
| 421 |
|
| 422 |
b = constrainedB[i]; |
| 423 |
|
| 424 |
ax = (a * 3) + 0; |
| 425 |
|
| 426 |
ay = (a * 3) + 1; |
| 427 |
|
| 428 |
az = (a * 3) + 2; |
| 429 |
|
| 430 |
bx = (b * 3) + 0; |
| 431 |
|
| 432 |
by = (b * 3) + 1; |
| 433 |
|
| 434 |
bz = (b * 3) + 2; |
| 435 |
|
| 436 |
if (moved[a] || moved[b]) { |
| 437 |
posA = atoms[a]->getPos(); |
| 438 |
|
| 439 |
posB = atoms[b]->getPos(); |
| 440 |
|
| 441 |
for(j = 0; j < 3; j++) |
| 442 |
rab[j] = posA[j] - posB[j]; |
| 443 |
|
| 444 |
info->wrapVector(rab); |
| 445 |
|
| 446 |
atoms[a]->getFrc(frcA); |
| 447 |
|
| 448 |
atoms[b]->getFrc(frcB); |
| 449 |
|
| 450 |
//rma = 1.0 / atoms[a]->getMass(); |
| 451 |
|
| 452 |
//rmb = 1.0 / atoms[b]->getMass(); |
| 453 |
|
| 454 |
rma = 1.0; |
| 455 |
|
| 456 |
rmb = 1.0; |
| 457 |
|
| 458 |
fpab[0] = frcA[0] * rma - frcB[0] * rmb; |
| 459 |
|
| 460 |
fpab[1] = frcA[1] * rma - frcB[1] * rmb; |
| 461 |
|
| 462 |
fpab[2] = frcA[2] * rma - frcB[2] * rmb; |
| 463 |
|
| 464 |
gab = fpab[0] * fpab[0] + fpab[1] * fpab[1] + fpab[2] * fpab[2]; |
| 465 |
|
| 466 |
if (gab < 1.0) |
| 467 |
gab = 1.0; |
| 468 |
|
| 469 |
rabsq = rab[0] * rab[0] + rab[1] * rab[1] + rab[2] * rab[2]; |
| 470 |
|
| 471 |
rfab = rab[0] * fpab[0] + rab[1] * fpab[1] + rab[2] * fpab[2]; |
| 472 |
|
| 473 |
if (fabs(rfab) > sqrt(rabsq*gab) * 0.00001) { |
| 474 |
gab = -rfab / (rabsq * (rma + rmb)); |
| 475 |
|
| 476 |
frcA[0] = rab[0]* |
| 477 |
gab; |
| 478 |
|
| 479 |
frcA[1] = rab[1]* |
| 480 |
gab; |
| 481 |
|
| 482 |
frcA[2] = rab[2]* |
| 483 |
gab; |
| 484 |
|
| 485 |
atoms[a]->addFrc(frcA); |
| 486 |
|
| 487 |
frcB[0] = -rab[0]*gab; |
| 488 |
|
| 489 |
frcB[1] = -rab[1]*gab; |
| 490 |
|
| 491 |
frcB[2] = -rab[2]*gab; |
| 492 |
|
| 493 |
atoms[b]->addFrc(frcB); |
| 494 |
|
| 495 |
moving[a] = 1; |
| 496 |
|
| 497 |
moving[b] = 1; |
| 498 |
|
| 499 |
done = 0; |
| 500 |
} |
| 501 |
} |
| 502 |
} |
| 503 |
|
| 504 |
for(i = 0; i < nAtoms; i++) { |
| 505 |
moved[i] = moving[i]; |
| 506 |
|
| 507 |
moving[i] = 0; |
| 508 |
} |
| 509 |
|
| 510 |
iteration++; |
| 511 |
} |
| 512 |
|
| 513 |
if (!done) { |
| 514 |
std::cerr << "Waring: can not constraint within maxIteration" |
| 515 |
<< std::endl; |
| 516 |
|
| 517 |
return -1; |
| 518 |
} else |
| 519 |
return 1; |
| 520 |
} |
| 521 |
|
| 522 |
*/ |
| 523 |
|
| 524 |
//calculate the value of object function |
| 525 |
|
| 526 |
void Minimizer::calcF() { |
| 527 |
calcEnergyGradient(curX, curG, curF, egEvalStatus); |
| 528 |
} |
| 529 |
|
| 530 |
void Minimizer::calcF(std::vector < RealType > &x, RealType&f, int&status) { |
| 531 |
std::vector < RealType > tempG; |
| 532 |
|
| 533 |
tempG.resize(x.size()); |
| 534 |
|
| 535 |
calcEnergyGradient(x, tempG, f, status); |
| 536 |
} |
| 537 |
|
| 538 |
//calculate the gradient |
| 539 |
|
| 540 |
void Minimizer::calcG() { |
| 541 |
calcEnergyGradient(curX, curG, curF, egEvalStatus); |
| 542 |
} |
| 543 |
|
| 544 |
void Minimizer::calcG(std::vector<RealType>& x, std::vector<RealType>& g, RealType&f, int&status) { |
| 545 |
calcEnergyGradient(x, g, f, status); |
| 546 |
} |
| 547 |
|
| 548 |
void Minimizer::calcDim() { |
| 549 |
|
| 550 |
SimInfo::MoleculeIterator i; |
| 551 |
Molecule::IntegrableObjectIterator j; |
| 552 |
Molecule* mol; |
| 553 |
StuntDouble* integrableObject; |
| 554 |
ndim = 0; |
| 555 |
|
| 556 |
for (mol = info->beginMolecule(i); mol != NULL; mol = info->nextMolecule(i)) { |
| 557 |
for (integrableObject = mol->beginIntegrableObject(j); integrableObject != NULL; |
| 558 |
integrableObject = mol->nextIntegrableObject(j)) { |
| 559 |
|
| 560 |
ndim += 3; |
| 561 |
|
| 562 |
if (integrableObject->isDirectional()) { |
| 563 |
ndim += 3; |
| 564 |
} |
| 565 |
} |
| 566 |
|
| 567 |
} |
| 568 |
} |
| 569 |
|
| 570 |
void Minimizer::setX(std::vector < RealType > &x) { |
| 571 |
if (x.size() != ndim) { |
| 572 |
sprintf(painCave.errMsg, "Minimizer Error: dimesion of x and curX does not match\n"); |
| 573 |
painCave.isFatal = 1; |
| 574 |
simError(); |
| 575 |
} |
| 576 |
|
| 577 |
curX = x; |
| 578 |
} |
| 579 |
|
| 580 |
void Minimizer::setG(std::vector < RealType > &g) { |
| 581 |
if (g.size() != ndim) { |
| 582 |
sprintf(painCave.errMsg, "Minimizer Error: dimesion of g and curG does not match\n"); |
| 583 |
painCave.isFatal = 1; |
| 584 |
simError(); |
| 585 |
} |
| 586 |
|
| 587 |
curG = g; |
| 588 |
} |
| 589 |
|
| 590 |
|
| 591 |
/** |
| 592 |
|
| 593 |
* In thoery, we need to find the minimum along the search direction |
| 594 |
* However, function evaluation is too expensive. |
| 595 |
* At the very begining of the problem, we check the search direction and make sure |
| 596 |
* it is a descent direction |
| 597 |
* we will compare the energy of two end points, |
| 598 |
* if the right end point has lower energy, we just take it |
| 599 |
* @todo optimize this line search algorithm |
| 600 |
*/ |
| 601 |
|
| 602 |
int Minimizer::doLineSearch(std::vector<RealType> &direction, |
| 603 |
RealType stepSize) { |
| 604 |
|
| 605 |
std::vector<RealType> xa; |
| 606 |
std::vector<RealType> xb; |
| 607 |
std::vector<RealType> xc; |
| 608 |
std::vector<RealType> ga; |
| 609 |
std::vector<RealType> gb; |
| 610 |
std::vector<RealType> gc; |
| 611 |
RealType fa; |
| 612 |
RealType fb; |
| 613 |
RealType fc; |
| 614 |
RealType a; |
| 615 |
RealType b; |
| 616 |
RealType c; |
| 617 |
int status; |
| 618 |
RealType initSlope; |
| 619 |
RealType slopeA; |
| 620 |
RealType slopeB; |
| 621 |
RealType slopeC; |
| 622 |
bool foundLower; |
| 623 |
int iter; |
| 624 |
int maxLSIter; |
| 625 |
RealType mu; |
| 626 |
RealType eta; |
| 627 |
RealType ftol; |
| 628 |
RealType lsTol; |
| 629 |
|
| 630 |
xa.resize(ndim); |
| 631 |
xb.resize(ndim); |
| 632 |
xc.resize(ndim); |
| 633 |
ga.resize(ndim); |
| 634 |
gb.resize(ndim); |
| 635 |
gc.resize(ndim); |
| 636 |
|
| 637 |
a = 0.0; |
| 638 |
|
| 639 |
fa = curF; |
| 640 |
|
| 641 |
xa = curX; |
| 642 |
|
| 643 |
ga = curG; |
| 644 |
|
| 645 |
c = a + stepSize; |
| 646 |
|
| 647 |
ftol = paramSet->getFTol(); |
| 648 |
|
| 649 |
lsTol = paramSet->getLineSearchTol(); |
| 650 |
|
| 651 |
//calculate the derivative at a = 0 |
| 652 |
|
| 653 |
slopeA = 0; |
| 654 |
|
| 655 |
for(size_t i = 0; i < ndim; i++) { |
| 656 |
slopeA += curG[i] * direction[i]; |
| 657 |
} |
| 658 |
|
| 659 |
initSlope = slopeA; |
| 660 |
|
| 661 |
// if going uphill, use negative gradient as searching direction |
| 662 |
|
| 663 |
if (slopeA > 0) { |
| 664 |
|
| 665 |
for(size_t i = 0; i < ndim; i++) { |
| 666 |
direction[i] = -curG[i]; |
| 667 |
} |
| 668 |
|
| 669 |
for(size_t i = 0; i < ndim; i++) { |
| 670 |
slopeA += curG[i] * direction[i]; |
| 671 |
} |
| 672 |
|
| 673 |
initSlope = slopeA; |
| 674 |
} |
| 675 |
|
| 676 |
// Take a trial step |
| 677 |
|
| 678 |
for(size_t i = 0; i < ndim; i++) { |
| 679 |
xc[i] = curX[i] + direction[i]* c; |
| 680 |
} |
| 681 |
|
| 682 |
calcG(xc, gc, fc, status); |
| 683 |
|
| 684 |
if (status < 0) { |
| 685 |
if (bVerbose) |
| 686 |
std::cerr << "Function Evaluation Error" << std::endl; |
| 687 |
} |
| 688 |
|
| 689 |
//calculate the derivative at c |
| 690 |
|
| 691 |
slopeC = 0; |
| 692 |
|
| 693 |
for(size_t i = 0; i < ndim; i++) { |
| 694 |
slopeC += gc[i] * direction[i]; |
| 695 |
} |
| 696 |
// found a lower point |
| 697 |
|
| 698 |
if (fc < fa) { |
| 699 |
curX = xc; |
| 700 |
|
| 701 |
curG = gc; |
| 702 |
|
| 703 |
curF = fc; |
| 704 |
|
| 705 |
return LS_SUCCEED; |
| 706 |
} else { |
| 707 |
if (slopeC > 0) |
| 708 |
stepSize *= 0.618034; |
| 709 |
} |
| 710 |
|
| 711 |
maxLSIter = paramSet->getLineSearchMaxIteration(); |
| 712 |
|
| 713 |
iter = 0; |
| 714 |
|
| 715 |
do { |
| 716 |
|
| 717 |
// Select a new trial point. |
| 718 |
|
| 719 |
// If the derivatives at points a & c have different sign we use cubic interpolate |
| 720 |
|
| 721 |
//if (slopeC > 0){ |
| 722 |
|
| 723 |
eta = 3 * (fa - fc) / (c - a) + slopeA + slopeC; |
| 724 |
|
| 725 |
mu = sqrt(eta * eta - slopeA * slopeC); |
| 726 |
|
| 727 |
b = a + (c - a) |
| 728 |
* (1 - (slopeC + mu - eta) / (slopeC - slopeA + 2 * mu)); |
| 729 |
|
| 730 |
if (b < lsTol) { |
| 731 |
break; |
| 732 |
} |
| 733 |
|
| 734 |
//} |
| 735 |
|
| 736 |
// Take a trial step to this new point - new coords in xb |
| 737 |
|
| 738 |
for(size_t i = 0; i < ndim; i++) { |
| 739 |
xb[i] = curX[i] + direction[i]* b; |
| 740 |
} |
| 741 |
|
| 742 |
//function evaluation |
| 743 |
|
| 744 |
calcG(xb, gb, fb, status); |
| 745 |
|
| 746 |
if (status < 0) { |
| 747 |
if (bVerbose) |
| 748 |
std::cerr << "Function Evaluation Error" << std::endl; |
| 749 |
} |
| 750 |
|
| 751 |
//calculate the derivative at c |
| 752 |
|
| 753 |
slopeB = 0; |
| 754 |
|
| 755 |
for(size_t i = 0; i < ndim; i++) { |
| 756 |
slopeB += gb[i] * direction[i]; |
| 757 |
} |
| 758 |
|
| 759 |
//Amijo Rule to stop the line search |
| 760 |
|
| 761 |
if (fb <= curF + initSlope * ftol * b) { |
| 762 |
curF = fb; |
| 763 |
|
| 764 |
curX = xb; |
| 765 |
|
| 766 |
curG = gb; |
| 767 |
|
| 768 |
return LS_SUCCEED; |
| 769 |
} |
| 770 |
|
| 771 |
if (slopeB < 0 && fb < fa) { |
| 772 |
|
| 773 |
//replace a by b |
| 774 |
|
| 775 |
fa = fb; |
| 776 |
|
| 777 |
a = b; |
| 778 |
|
| 779 |
slopeA = slopeB; |
| 780 |
|
| 781 |
// swap coord a/b |
| 782 |
|
| 783 |
std::swap(xa, xb); |
| 784 |
|
| 785 |
std::swap(ga, gb); |
| 786 |
} else { |
| 787 |
|
| 788 |
//replace c by b |
| 789 |
|
| 790 |
fc = fb; |
| 791 |
|
| 792 |
c = b; |
| 793 |
|
| 794 |
slopeC = slopeB; |
| 795 |
|
| 796 |
// swap coord b/c |
| 797 |
|
| 798 |
std::swap(gb, gc); |
| 799 |
|
| 800 |
std::swap(xb, xc); |
| 801 |
} |
| 802 |
|
| 803 |
iter++; |
| 804 |
} while ((fb > fa || fb > fc) && (iter < maxLSIter)); |
| 805 |
|
| 806 |
if (fb < curF || iter >= maxLSIter) { |
| 807 |
|
| 808 |
//could not find a lower value, we might just go uphill. |
| 809 |
|
| 810 |
return LS_ERROR; |
| 811 |
} |
| 812 |
|
| 813 |
//select the end point |
| 814 |
|
| 815 |
if (fa <= fc) { |
| 816 |
curX = xa; |
| 817 |
|
| 818 |
curG = ga; |
| 819 |
|
| 820 |
curF = fa; |
| 821 |
} else { |
| 822 |
curX = xc; |
| 823 |
|
| 824 |
curG = gc; |
| 825 |
|
| 826 |
curF = fc; |
| 827 |
} |
| 828 |
|
| 829 |
return LS_SUCCEED; |
| 830 |
} |
| 831 |
|
| 832 |
void Minimizer::minimize() { |
| 833 |
int convgStatus; |
| 834 |
int stepStatus; |
| 835 |
int maxIter; |
| 836 |
int writeFreq; |
| 837 |
int nextWriteIter; |
| 838 |
Snapshot* curSnapshot =info->getSnapshotManager()->getCurrentSnapshot(); |
| 839 |
DumpWriter dumpWriter(info); |
| 840 |
StatsBitSet mask; |
| 841 |
mask.set(Stats::TIME); |
| 842 |
mask.set(Stats::POTENTIAL_ENERGY); |
| 843 |
StatWriter statWriter(info->getStatFileName(), mask); |
| 844 |
|
| 845 |
init(); |
| 846 |
|
| 847 |
writeFreq = paramSet->getWriteFreq(); |
| 848 |
|
| 849 |
nextWriteIter = writeFreq; |
| 850 |
|
| 851 |
maxIter = paramSet->getMaxIteration(); |
| 852 |
|
| 853 |
for(curIter = 1; curIter <= maxIter; curIter++) { |
| 854 |
stepStatus = step(); |
| 855 |
|
| 856 |
//if (usingShake) |
| 857 |
// preMove(); |
| 858 |
|
| 859 |
if (stepStatus < 0) { |
| 860 |
saveResult(); |
| 861 |
|
| 862 |
minStatus = MIN_LSERROR; |
| 863 |
|
| 864 |
std::cerr |
| 865 |
<< "Minimizer Error: line search error, please try a small stepsize" |
| 866 |
<< std::endl; |
| 867 |
|
| 868 |
return; |
| 869 |
} |
| 870 |
|
| 871 |
//save snapshot |
| 872 |
info->getSnapshotManager()->advance(); |
| 873 |
//increase time |
| 874 |
curSnapshot->increaseTime(1); |
| 875 |
|
| 876 |
if (curIter == nextWriteIter) { |
| 877 |
nextWriteIter += writeFreq; |
| 878 |
calcF(); |
| 879 |
dumpWriter.writeDumpAndEor(); |
| 880 |
statWriter.writeStat(curSnapshot->statData); |
| 881 |
} |
| 882 |
|
| 883 |
convgStatus = checkConvg(); |
| 884 |
|
| 885 |
if (convgStatus > 0) { |
| 886 |
saveResult(); |
| 887 |
|
| 888 |
minStatus = MIN_CONVERGE; |
| 889 |
|
| 890 |
return; |
| 891 |
} |
| 892 |
|
| 893 |
prepareStep(); |
| 894 |
} |
| 895 |
|
| 896 |
if (bVerbose) { |
| 897 |
std::cout << "Minimizer Warning: " << minimizerName |
| 898 |
<< " algorithm did not converge within " << maxIter << " iteration" |
| 899 |
<< std::endl; |
| 900 |
} |
| 901 |
|
| 902 |
minStatus = MIN_MAXITER; |
| 903 |
|
| 904 |
saveResult(); |
| 905 |
} |
| 906 |
|
| 907 |
|
| 908 |
RealType Minimizer::calcPotential() { |
| 909 |
forceMan->calcForces(); |
| 910 |
|
| 911 |
Snapshot* curSnapshot = info->getSnapshotManager()->getCurrentSnapshot(); |
| 912 |
RealType potential_local = curSnapshot->statData[Stats::LONG_RANGE_POTENTIAL] + |
| 913 |
curSnapshot->statData[Stats::SHORT_RANGE_POTENTIAL] ; |
| 914 |
RealType potential; |
| 915 |
|
| 916 |
#ifdef IS_MPI |
| 917 |
MPI_Allreduce(&potential_local, &potential, 1, MPI_REALTYPE, MPI_SUM, |
| 918 |
MPI_COMM_WORLD); |
| 919 |
#else |
| 920 |
potential = potential_local; |
| 921 |
#endif |
| 922 |
|
| 923 |
//save total potential |
| 924 |
curSnapshot->statData[Stats::POTENTIAL_ENERGY] = potential; |
| 925 |
return potential; |
| 926 |
} |
| 927 |
|
| 928 |
} |
