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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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|
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namespace oopse { |
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VelocityVerletIntegrator::VelocityVerletIntegrator(SimInfo *info) : Integrator(info) { } |
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|
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VelocityVerletIntegrator::~VelocityVerletIntegrator() { } |
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|
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void VelocityVerletIntegrator::integrate() { |
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double runTime = info_->run_time; |
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|
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int calcPot; |
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int calcStress; |
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|
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|
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fullStep_ = info_->dt; |
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halfStep_ = 0.5 * fullStep_; |
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|
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readyCheck(); |
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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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tStats->removeCOMdrift(); |
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|
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// initialize the forces before the first step |
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|
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calcForce(1, 1); |
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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(1, 1); |
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constrainB(); |
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} |
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|
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if (info_->setTemp) { |
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thermalize(); |
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} |
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|
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calcPot = 0; |
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calcStress = 0; |
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|
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tStats = new Thermo(info_); |
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statOut = new StatWriter(info_); |
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dumpOut = new DumpWriter(info_); |
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|
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dumpOut->writeDump(info_->getTime()); |
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statOut->writeStat(info_->getTime()); |
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|
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#ifdef IS_MPI |
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|
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strcpy(checkPointMsg, "The integrator is ready to go."); |
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MPIcheckPoint(); |
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|
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#endif // is_mpi |
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|
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while (info_->getTime() < runTime) { |
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difference = info_->getTime() + fullStep_ - currStatus; |
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|
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if (difference > 0 || fabs(difference) < 1e - 4) { |
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calcPot = 1; |
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calcStress = 1; |
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} |
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|
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//notify before integrateStep |
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notify() |
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integrateStep(calcPot, calcStress); |
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|
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info_->incrTime(fullStep_); |
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|
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//notify after integratreStep |
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notify(); |
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|
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if (info_->setTemp) { |
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if (info_->getTime() >= currThermal) { |
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thermalize(); |
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currThermal += thermalTime; |
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} |
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} |
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|
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if (info_->getTime() >= currSample) { |
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dumpOut->writeDump(info_->getTime()); |
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currSample += sampleTime; |
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} |
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|
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if (info_->getTime() >= currStatus) { |
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statOut->writeStat(info_->getTime()); |
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calcPot = 0; |
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calcStress = 0; |
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currStatus += statusTime; |
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} |
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|
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if (info_->resetIntegrator) { |
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if (info_->getTime() >= currReset) { |
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this->resetIntegrator(); |
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currReset += resetTime; |
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} |
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} |
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|
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#ifdef IS_MPI |
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|
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strcpy(checkPointMsg, "successfully took a time step."); |
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MPIcheckPoint(); |
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|
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#endif // is_mpi |
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|
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} |
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|
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dumpOut->writeFinal(info_->getTime()); |
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|
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delete dumpOut; |
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delete statOut; |
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} |
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|
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void VelocityVerletIntegrator::integrateStep() { } |
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|
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|
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void VelocityVerletIntegrator::thermalize() { |
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|
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if (!info__->have_target_temp) { |
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sprintf(painCave.errMsg, |
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"You can't resample the velocities without a targetTemp!\n"); |
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painCave.isFatal = 1; |
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painCave.severity = OOPSE_ERROR; |
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simError(); |
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return; |
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} |
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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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|
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|
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} //end namespace oopse |
