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tim |
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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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tim |
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#include "brains/Snapshot.hpp" |
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tim |
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#include "integrators/Integrator.hpp" |
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#include "utils/simError.h" |
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namespace oopse { |
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Integrator::Integrator(SimInfo* info) |
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tim |
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: info_(info), forceMan_(NULL) , needPotential(false), needStress(false), velocitizer_(NULL), |
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needVelocityScaling(false), dumpWriter(NULL), statWriter(NULL), thermo(info), |
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tim |
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currentSnapshot_(info->getSnapshotManager()->getCurrentSnapshot()) { |
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Globals* simParams = info->getSimParams(); |
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if (simParams->haveDt()) { |
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dt = simParams->getDt(); |
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tim |
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} else { |
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sprintf(painCave.errMsg, |
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"Integrator Error: dt is not set\n"); |
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painCave.isFatal = 1; |
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simError(); |
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tim |
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} |
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if (simParams->haveRunTime()) { |
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runTime = simParams->getRunTime(); |
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tim |
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} else { |
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tim |
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} |
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// set the status, sample, and thermal kick times |
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if (simParams->haveSampleTime()){ |
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sampleTime = simParams->getSampleTime(); |
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statusTime = sampleTime; |
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tim |
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} else{ |
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tim |
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sampleTime = simParams->getRunTime(); |
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statusTime = sampleTime; |
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} |
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if (simParams->haveStatusTime()){ |
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statusTime = simParams->getStatusTime(); |
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} |
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if (simParams->haveThermalTime()){ |
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thermalTime = simParams->getThermalTime(); |
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} else { |
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thermalTime = simParams->getRunTime(); |
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} |
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tim |
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if (!simParams->getUseInitTime()) { |
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tim |
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currentSnapshot_->setTime(0.0); |
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} |
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tim |
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//create a default a ForceManager |
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//if the subclass want to using different ForceManager, use setForceManager |
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forceMan_ = new ForceManager(info); |
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// check for the temperature set flag (velocity scaling) |
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if (simParams->haveTempSet()) { |
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needVelocityScaling = simParams->getTempSet(); |
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if (simParams->haveTargetTemp()) { |
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targetScalingTemp = simParams->getTargetTemp(); |
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} |
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else { |
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sprintf(painCave.errMsg, |
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"Integrator Error: Target Temperature is not set\n"); |
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painCave.isFatal = 1; |
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simError(); |
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} |
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} |
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//create a default a velocitizer |
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//if the subclass want to using different velocitizer, use setVelocitizer |
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velocitizer_ = new Velocitizer(info); |
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} |
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Integrator::~Integrator(){ |
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delete forceMan_; |
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delete velocitizer_; |
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delete dumpWriter; |
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delete statWriter; |
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} |
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} |
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