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/* |
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/* |
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* Copyright (c) 2005 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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" | ____ ____ ____ _____ ______ 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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" | / /_/ / /_/ / ____/___/ / /___ Copyright 2004-2005 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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" | 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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" | J. Comput. Chem. 26, pp. 252-271 (2005). |\n" << |
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" +----------------------------------------------------------------------+\n" << |
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"\n"; |
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//register forcefields, integrators and minimizers |
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registerAll(); |
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//register forcefields, integrators and minimizers |
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registerAll(); |
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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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//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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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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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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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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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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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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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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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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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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Integrator* myIntegrator = IntegratorFactory::getInstance()->createIntegrator(simParams->getEnsemble(), info); |
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Integrator* myIntegrator = IntegratorFactory::getInstance()->createIntegrator(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()); |
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painCave.isFatal = 1; |
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simError(); |
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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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//Thermodynamic Integration Method |
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//ForceManager* fman = new ThermodynamicForceManager(info); |
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//myIntegrator->setForceManager(fman); |
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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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//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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//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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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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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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painCave.isFatal = 1; |
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simError(); |
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} |
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delete info; |
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delete info; |
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#ifdef IS_MPI |
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strcpy( checkPointMsg, "Oh what a lovely Tea Party!" ); |
