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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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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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|
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//create Integrator |
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Globals* simParams = info->getSimParams(); |
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if (simParams->haveEnsemble()) { |
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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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//Thermodynamic Integration Method |
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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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//minimizer |
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// Minimizer* minimizer = MinimizerFactory::getInstance()->createMininizer(); |
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//minimizer->run(); |
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//delete minimizer |
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|
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|
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|
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delete info; |
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