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/* |
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* Copyright (C) 2000-2004 Object Oriented Parallel Simulation Engine (OOPSE) project |
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* |
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* Contact: oopse@oopse.org |
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* |
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* This program is free software; you can redistribute it and/or |
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* modify it under the terms of the GNU Lesser General Public License |
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* as published by the Free Software Foundation; either version 2.1 |
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* of the License, or (at your option) any later version. |
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* All we ask is that proper credit is given for our work, which includes |
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* - but is not limited to - adding the above copyright notice to the beginning |
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* of your source code files, and to any copyright notice that you may distribute |
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* with programs based on this work. |
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* |
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* This program is distributed in the hope that it will be useful, |
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* but WITHOUT ANY WARRANTY; without even the implied warranty of |
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* MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the |
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* GNU Lesser General Public License for more details. |
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* |
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* You should have received a copy of the GNU Lesser General Public License |
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* along with this program; if not, write to the Free Software |
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* Foundation, Inc., 59 Temple Place - Suite 330, Boston, MA 02111-1307, USA. |
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* |
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*/ |
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|
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/** |
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* @file NVE.cpp |
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* @author tlin |
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* @date 11/08/2004 |
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* @time 15:13am |
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* @version 1.0 |
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*/ |
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|
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#include "integrators/NVE.hpp" |
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#include "primitives/Molecule.hpp" |
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#include "utils/OOPSEConstant.hpp" |
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|
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namespace oopse { |
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|
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|
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NVE::NVE(SimInfo* info) : VelocityVerletIntegrator(info){ |
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|
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} |
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|
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void NVE::moveA(){ |
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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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Vector3d vel; |
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Vector3d pos; |
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Vector3d frc; |
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Vector3d Tb; |
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Vector3d ji; |
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double mass; |
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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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vel =integrableObject->getVel(); |
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pos = integrableObject->getPos(); |
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frc = integrableObject->getFrc(); |
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mass = integrableObject->getMass(); |
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|
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// velocity half step |
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vel += (dt2 /mass * OOPSEConstant::energyConvert) * frc; |
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|
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// position whole step |
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pos += dt * vel; |
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|
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integrableObject->setVel(vel); |
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integrableObject->setPos(pos); |
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|
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if (integrableObject->isDirectional()){ |
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|
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// get and convert the torque to body frame |
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|
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Tb = integrableObject->lab2Body(integrableObject->getTrq()); |
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|
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// get the angular momentum, and propagate a half step |
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|
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ji = integrableObject->getJ(); |
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|
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ji += (dt2 * OOPSEConstant::energyConvert) * Tb; |
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|
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rotAlgo->rotate(integrableObject, ji, dt); |
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|
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integrableObject->setJ(ji); |
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} |
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|
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|
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} |
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} //end for(mol = info_->beginMolecule(i)) |
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|
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rattle->constraintA(); |
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|
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} |
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|
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void NVE::moveB(){ |
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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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Vector3d vel; |
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Vector3d frc; |
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Vector3d Tb; |
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Vector3d ji; |
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double mass; |
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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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vel =integrableObject->getVel(); |
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frc = integrableObject->getFrc(); |
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mass = integrableObject->getMass(); |
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|
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// velocity half step |
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vel += (dt2 /mass * OOPSEConstant::energyConvert) * frc; |
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|
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integrableObject->setVel(vel); |
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|
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if (integrableObject->isDirectional()){ |
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|
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// get and convert the torque to body frame |
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|
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Tb = integrableObject->lab2Body(integrableObject->getTrq()); |
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|
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// get the angular momentum, and propagate a half step |
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|
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ji = integrableObject->getJ(); |
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|
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ji += (dt2 * OOPSEConstant::energyConvert) * Tb; |
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|
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integrableObject->setJ(ji); |
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} |
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|
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|
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} |
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} //end for(mol = info_->beginMolecule(i)) |
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|
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|
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rattle->constraintB(); |
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|
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} |
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|
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|
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double NVE::calcConservedQuantity() { |
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return thermo.getTotalE(); |
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} |
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|
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} //end namespace oopse |
