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* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008). |
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* [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010). |
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* [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). |
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* [6] Kuang & Gezelter, Mol. Phys., 110, 691-701 (2012). |
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*/ |
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#ifdef IS_MPI |
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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 "optimization/OptimizationFactory.hpp" |
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#include "optimization/Method.hpp" |
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#include "optimization/Constraint.hpp" |
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#include "optimization/Problem.hpp" |
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#include "optimization/PotentialEnergyObjectiveFunction.hpp" |
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#include "restraints/ThermoIntegrationForceManager.hpp" |
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using namespace OpenMD; |
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using namespace QuantLib; |
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int main(int argc,char* argv[]){ |
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|
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" | / __ \\____ ___ ____ / |/ // __ \\ The Open Molecular Dynamics |\n"<< |
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" | / / / / __ \\/ _ \\/ __ \\ / /|_/ // / / / Engine (formerly OOPSE). |\n"<< |
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" | / /_/ / /_/ / __/ / / // / / // /_/ / |\n"<< |
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" | \\____/ .___/\\___/_/ /_//_/ /_//_____/ Copyright 2004-2011 by the |\n"<< |
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" | \\____/ .___/\\___/_/ /_//_/ /_//_____/ Copyright 2004-2012 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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" | [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008). |\n"<< |
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" | [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010). |\n"<< |
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" | [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). |\n"<< |
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" | [6] Kuang & Gezelter, Mol. Phys., 110, 691-701 (2012). |\n"<< |
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" +--------------------------------------------------------------------------+\n"<< |
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"\n"; |
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SimInfo* info = creator.createSim(argv[1]); |
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Globals* simParams = info->getSimParams(); |
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MinimizerParameters* miniPars = simParams->getMinimizerParameters(); |
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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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if (miniPars->getUseMinimizer() && simParams->haveEnsemble()) { |
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sprintf(painCave.errMsg, "Ensemble keyword can not co-exist with useMinimizer = \"true\" in the minimizer block\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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if (miniPars->getUseMinimizer()) { |
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//create minimizer |
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Minimizer* myMinimizer = MinimizerFactory::getInstance()->createMinimizer(toUpperCopy(simParams->getMinimizer()), info); |
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OptimizationMethod* myMinimizer =OptimizationFactory::getInstance()->createOptimization(toUpperCopy(miniPars->getMethod()), 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().c_str()); |
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sprintf(painCave.errMsg, "Optimization Factory can not create %s OptimizationMethod\n", |
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miniPars->getMethod().c_str()); |
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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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ForceManager* fman = new ForceManager(info); |
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fman->initialize(); |
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PotentialEnergyObjectiveFunction potObjf(info, fman); |
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DumpStatusFunction dsf(info); |
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DynamicVector<RealType> initCoords = potObjf.setInitialCoords(); |
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Problem problem(potObjf, *(new NoConstraint()), dsf, initCoords); |
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int maxIter = miniPars->getMaxIterations(); |
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int mssIter = miniPars->getMaxStationaryStateIterations(); |
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RealType rEps = miniPars->getRootEpsilon(); |
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RealType fEps = miniPars->getFunctionEpsilon(); |
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RealType gnEps = miniPars->getGradientNormEpsilon(); |
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EndCriteria endCriteria(maxIter, mssIter, rEps, fEps, gnEps); |
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myMinimizer->minimize(problem, endCriteria); |
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delete myMinimizer; |
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} else if (simParams->haveEnsemble()) { |
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//create Integrator |
