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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 "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 "UseTheForce/DUFF.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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ForceFieldBuilder<DUFF> DUFFCreator("DUFF"); |
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ForceFieldBuilder<DUFF> WATERCreator("WATER"); |
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ForceFieldBuilder<DUFF> LJCreator("LJ"); |
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ForceFieldBuilder<DUFF> 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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//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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Integrator* myIntegrator = IntegratorFactory::getInstance()->createIntegrator(simParams->getEnsemble(), info); |
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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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//ForceManager* fman = new ZconstraintForceManager(info); |
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//myIntegrator->setForceManager(fman); |
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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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myIntegrator->integrate(); |
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delete myIntegrator; |
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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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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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} |
