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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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#ifdef IS_MPI |
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#include <mpi.h> |
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#endif |
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|
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#include "utils/simError.h" |
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#include "brains/SimCreator.hpp" |
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#include "brains/SimInfo.hpp" |
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#include "constraints/ZconstraintForceManager.hpp" |
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#include "integrators/IntegratorFactory.hpp" |
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#include "integrators/IntegratorCreator.hpp" |
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#include "integrators/Integrator.hpp" |
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#include "integrators/NVE.hpp" |
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#include "integrators/NVT.hpp" |
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#include "integrators/NPTi.hpp" |
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#include "integrators/NPTf.hpp" |
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#include "integrators/NPTxyz.hpp" |
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#include "minimizers/MinimizerFactory.hpp" |
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#include "minimizers/MinimizerCreator.hpp" |
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#include "minimizers/PRCG.hpp" |
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#include "minimizers/SDMinimizer.hpp" |
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|
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#include "UseTheForce/DUFF.hpp" |
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#include "UseTheForce/EAM.hpp" |
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#include "UseTheForce/ForceFieldCreator.hpp" |
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|
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using namespace oopse; |
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|
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int main(int argc,char* argv[]){ |
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|
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// first things first, all of the initializations |
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|
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#ifdef IS_MPI |
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MPI_Init( &argc, &argv ); // the MPI communicators |
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#endif |
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|
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initSimError(); // the error handler |
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srand48( 1337 ); // the random number generator. |
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|
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#ifdef IS_MPI |
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if( worldRank == 0 ){ |
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#endif |
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std::cerr << |
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" +----------------------------------------------------------------------+\n" << |
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" | ____ ____ ____ _____ ______ The OpenSource, Object-oriented |\n" << |
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" | / __ \\/ __ \\/ __ \\/ ___// ____/ Parallel Simulation Engine. |\n" << |
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" | / / / / / / / /_/ /\\__ \\/ __/ |\n" << |
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" | / /_/ / /_/ / ____/___/ / /___ Copyright 2004 by the |\n" << |
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" | \\____/\\____/_/ /____/_____/ University of Notre Dame. |\n" << |
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" | http://www.oopse.org |\n" << |
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" | |\n" << |
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" | OOPSE is an OpenScience project. All source code is available for |\n" << |
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" | any use subject to only one condition: |\n" << |
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" | |\n" << |
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" | Any published work resulting from the use of this code must cite the |\n" << |
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" | following paper: M. A. Meineke, C. F. Vardeman II, T. Lin, |\n" << |
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" | C. J. Fennell, and J. D. Gezelter, |\n" << |
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" | J. Comp. Chem. XX, XXXX (2004). |\n" << |
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" +----------------------------------------------------------------------+\n" << |
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"\n"; |
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|
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if( argc < 2 ){ |
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strcpy( painCave.errMsg, "Error, a meta-data file is needed to run.\n" ); |
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painCave.isFatal = 1; |
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simError(); |
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} |
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#ifdef IS_MPI |
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} |
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#endif |
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|
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#ifdef IS_MPI |
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strcpy( checkPointMsg, "Successful number of arguments" ); |
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MPIcheckPoint(); |
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#endif |
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|
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/** @todo move to a seperate initialization module */ |
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//DUFF, WATER and LJ are merged into one force field |
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ForceFieldBuilder<DUFF> DUFFCreator("DUFF"); |
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ForceFieldBuilder<DUFF> WATERCreator("WATER"); |
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ForceFieldBuilder<DUFF> LJCreator("LJ"); |
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//in theory, EAM can also be merged |
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ForceFieldBuilder<EAM> EAMCreator("EAM"); |
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|
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IntegratorBuilder<NVE> NVECreator("NVE"); |
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IntegratorBuilder<NVT> NVTCreator("NVT"); |
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IntegratorBuilder<NPTi> NPTiCreator("NPTi"); |
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IntegratorBuilder<NPTf> NPTfCreator("NPTf"); |
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IntegratorBuilder<NPTxyz> NPTxyzCreator("NPTxyz"); |
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|
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MinimizerBuilder<SDMinimizer> SDCreator("SD"); |
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MinimizerBuilder<PRCGMinimizer> CGCreator("CG"); |
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|
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//create simulation model |
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SimCreator creator; |
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SimInfo* info = creator.createSim(argv[1]); |
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Globals* simParams = info->getSimParams(); |
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|
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if (simParams->haveMinimizer() && simParams->haveEnsemble()) { |
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sprintf(painCave.errMsg, "Minimizer keyword and Ensemble keyword can not exist together\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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if (simParams->haveMinimizer()) { |
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//create minimizer |
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Minimizer* myMinimizer = MinimizerFactory::getInstance()->createMinimizer(simParams->getMinimizer(), info); |
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|
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if (myMinimizer == NULL) { |
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sprintf(painCave.errMsg, "Minimizer Factory can not create %s Minimizer\n", |
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simParams->getMinimizer()); |
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painCave.isFatal = 1; |
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simError(); |
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} |
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|
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myMinimizer->minimize(); |
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delete myMinimizer; |
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} else if (simParams->haveEnsemble()) { |
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//create Integrator |
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|
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Integrator* myIntegrator = IntegratorFactory::getInstance()->createIntegrator(simParams->getEnsemble(), info); |
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|
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if (myIntegrator == NULL) { |
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sprintf(painCave.errMsg, "Integrator Factory can not create %s Integrator\n", |
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simParams->getEnsemble()); |
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painCave.isFatal = 1; |
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simError(); |
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} |
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|
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//Thermodynamic Integration Method |
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//ForceManager* fman = new ThermodynamicForceManager(info); |
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//myIntegrator->setForceManager(fman); |
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|
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|
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//Zconstraint-Method |
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if (simParams->haveZconstraints()) { |
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info->setNZconstraint(simParams->getNzConstraints()); |
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ForceManager* fman = new ZconstraintForceManager(info); |
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myIntegrator->setForceManager(fman); |
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} |
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|
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myIntegrator->integrate(); |
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delete myIntegrator; |
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}else { |
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sprintf(painCave.errMsg, "Integrator Factory can not create %s Integrator\n", |
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simParams->getEnsemble()); |
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painCave.isFatal = 1; |
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simError(); |
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} |
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|
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|
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|
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delete info; |
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|
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#ifdef IS_MPI |
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strcpy( checkPointMsg, "Oh what a lovely Tea Party!" ); |
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MPIcheckPoint(); |
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|
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MPI_Finalize(); |
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#endif |
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|
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return 0 ; |
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} |
