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/* |
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* Copyright (c) 2005 The University of Notre Dame. All Rights Reserved. |
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* Copyright (c) 2006 The University of Notre Dame. All Rights Reserved. |
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* |
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* The University of Notre Dame grants you ("Licensee") a |
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* non-exclusive, royalty free, license to use, modify and |
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#include <mpi.h> |
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#endif |
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#include <fstream> |
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#include "utils/simError.h" |
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#include "utils/CaseConversion.hpp" |
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#include "brains/Register.hpp" |
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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 "restraints/RestraintForceManager.hpp" |
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#include "integrators/IntegratorFactory.hpp" |
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#include "integrators/Integrator.hpp" |
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#include "minimizers/MinimizerFactory.hpp" |
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#include "minimizers/Minimizer.hpp" |
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#include "restraints/ThermoIntegrationForceManager.hpp" |
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using namespace oopse; |
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int main(int argc,char* argv[]){ |
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// first things first, all of the initializations |
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#ifdef IS_MPI |
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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 2004-2005 by the |\n" << |
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" | / /_/ / /_/ / ____/___/ / /___ Copyright 2004-2008 by the |\n" << |
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" | \\____/\\____/_/ /____/_____/ University of Notre Dame. |\n" << |
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" | |\n" << |
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" | version " << |
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} |
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#endif |
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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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errorCheckPoint(); |
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//register forcefields, integrators and minimizers |
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registerAll(); |
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//create Integrator |
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Integrator* myIntegrator = IntegratorFactory::getInstance()->createIntegrator(toUpperCopy(simParams->getEnsemble()), info); |
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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().c_str()); |
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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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//set the force manager for thermodynamic integration if specified |
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if (simParams->getUseThermodynamicIntegration()){ |
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ForceManager* fman = new ThermoIntegrationForceManager(info); |
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myIntegrator->setForceManager(fman); |
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} |
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// Restraints |
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if (simParams->getUseRestraints() && !simParams->getUseThermodynamicIntegration()) { |
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ForceManager* fman = new RestraintForceManager(info); |
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myIntegrator->setForceManager(fman); |
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} |
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//Zconstraint-Method |
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if (simParams->haveNZconstraints()) { |
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info->setNZconstraint(simParams->getNZconstraints()); |
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if (simParams->getNZconsStamps() > 0) { |
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info->setNZconstraint(simParams->getNZconsStamps()); |
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ForceManager* fman = new ZconstraintForceManager(info); |
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myIntegrator->setForceManager(fman); |
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} |
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painCave.isFatal = 1; |
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simError(); |
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} |
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delete info; |
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#ifdef IS_MPI |
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strcpy( checkPointMsg, "Yoikes! It worked!" ); |
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MPIcheckPoint(); |
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strcpy( checkPointMsg, "Great googly moogly! It worked!" ); |
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errorCheckPoint(); |
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#ifdef IS_MPI |
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MPI_Finalize(); |
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#endif |
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