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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 VelocityVerletIntegrator.cpp |
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* @author tlin |
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* @date 11/09/2004 |
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* @time 16:16am |
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* @version 1.0 |
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*/ |
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|
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#include "integrators/VelocityVerletIntegrator.hpp" |
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#include "integrators/DLM.hpp" |
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|
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namespace oopse { |
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VelocityVerletIntegrator::VelocityVerletIntegrator(SimInfo *info) : Integrator(info), rotAlgo(NULL) { |
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rotAlgo = new DLM(); |
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dt2 = 0.5 * dt; |
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} |
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|
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VelocityVerletIntegrator::~VelocityVerletIntegrator() { |
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delete rotAlgo; |
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} |
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|
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void VelocityVerletIntegrator::initialize(){ |
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|
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currSample = 0.0; |
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currStatus = 0.0; |
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currThermal = 0.0; |
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needPotential = false; |
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needStress = false; |
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|
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// remove center of mass drift velocity (in case we passed in a configuration |
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// that was drifting |
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velocitizer_->removeComDrift(); |
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|
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// initialize the forces before the first step |
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calcForce(true, true); |
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|
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//execute constraint algorithm to make sure at the very beginning the system is constrained |
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//if (nConstrained) { |
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// constrainA(); |
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// calcForce(true, true); |
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// constrainB(); |
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//} |
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|
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if (needVelocityScaling) { |
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velocitizer_->velocitize(targetScalingTemp); |
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} |
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|
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dumpWriter = createDumpWriter(); |
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statWriter = createStatWriter(); |
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|
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dumpWriter->writeDump(); |
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statWriter->writeStat(currentSnapshot_->statData); |
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|
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} |
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|
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void VelocityVerletIntegrator::doIntegrate() { |
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|
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|
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initialize(); |
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|
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while (currentSnapshot_->getTime() < runTime) { |
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|
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preStep(); |
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|
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integrateStep(); |
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|
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postStep(); |
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|
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} |
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|
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finalize(); |
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|
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} |
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|
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|
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void VelocityVerletIntegrator::preStep() { |
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double difference = currentSnapshot_->getTime() + dt - currStatus; |
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|
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if (difference > 0 || fabs(difference) < oopse::epsilon) { |
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needPotential = true; |
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needStress = true; |
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} |
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|
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} |
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|
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void VelocityVerletIntegrator::postStep() { |
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|
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//save snapshot |
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info_->getSnapshotManager()->advance(); |
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|
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//increase time |
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currentSnapshot_->increaseTime(dt); |
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|
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//save statistics |
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thermo.saveStat(); |
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calcConservedQuantity(); |
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|
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if (needVelocityScaling) { |
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if (currentSnapshot_->getTime() >= currThermal) { |
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velocitizer_->velocitize(targetScalingTemp); |
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currThermal += thermalTime; |
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} |
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} |
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|
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if (currentSnapshot_->getTime() >= currSample) { |
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dumpWriter->writeDump(); |
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currSample += sampleTime; |
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} |
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|
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if (currentSnapshot_->getTime() >= currStatus) { |
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statWriter->writeStat(currentSnapshot_->statData); |
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needPotential = false; |
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needStress = false; |
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currStatus += statusTime; |
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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 VelocityVerletIntegrator::finalize() { |
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|
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dumpWriter->writeDump(); |
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|
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delete dumpWriter; |
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delete statWriter; |
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|
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dumpWriter = NULL; |
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statWriter = NULL; |
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|
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} |
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|
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void VelocityVerletIntegrator::integrateStep() { |
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|
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moveA(); |
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calcForce(needPotential, needStress); |
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moveB(); |
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} |
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|
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|
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void VelocityVerletIntegrator::calcForce(bool needPotential, |
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bool needStress) { |
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forceMan_->calcForces(needPotential, needStress); |
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} |
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|
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DumpWriter* VelocityVerletIntegrator::createDumpWriter() { |
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return new DumpWriter(info_, info_->getDumpFileName()); |
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} |
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|
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StatWriter* VelocityVerletIntegrator::createStatWriter() { |
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return new StatWriter(info_->getStatFileName()); |
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} |
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|
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|
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} //end namespace oopse |
