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#include <iostream> |
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#include <fstream> |
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#include <cstdlib> |
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#include <cmath> |
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#include <cstring> |
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#ifdef IS_MPI |
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#include <mpi.h> |
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#endif |
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#ifdef PROFILE |
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#include "profiling/mdProfile.hpp" |
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#endif // PROFILE |
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#include "utils/simError.h" |
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#include "brains/SimSetup.hpp" |
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#include "brains/SimCreator.hpp" |
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#include "brains/SimInfo.hpp" |
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#include "primitives/Atom.hpp" |
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#include "integrators/Integrator.hpp" |
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#include "brains/Thermo.hpp" |
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#include "io/ReadWrite.hpp" |
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#include "minimizers/OOPSEMinimizer.hpp" |
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#include "integrators/IntegratorFactory.hpp" |
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char* program_name; |
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using namespace std; |
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int main(int argc,char* argv[]){ |
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char* in_name; |
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SimSetup* startMe; |
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SimInfo* entry_plug; |
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// first things first, all of the initializations |
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initSimError(); // the error handler |
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srand48( 1337 ); // the random number generator. |
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#ifdef PROFILE |
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initProfile(); |
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#endif //profile |
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// check command line arguments, and set the input file |
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program_name = argv[0]; // save the program name in case we need it |
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#ifdef IS_MPI |
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if( worldRank == 0 ){ |
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#endif |
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} |
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#endif |
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in_name = argv[1]; |
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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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// create the simulation objects, and get the show on the road |
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entry_plug = new SimInfo(); |
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startMe = new SimSetup(); |
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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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startMe->setSimInfo( entry_plug ); |
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//create Integrator |
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//Integrator* myIntegrator = IntegratorFactory::getInstance()->createIntegrator(); |
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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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#ifdef PROFILE |
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startProfile( pro1 ); |
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#endif //profile |
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startMe->parseFile( in_name ); |
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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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#ifdef PROFILE |
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endProfile( pro1 ); |
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startProfile( pro2 ); |
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#endif //profile |
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//myIntegrator->run(); |
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//delete myIntegrator; |
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startMe->createSim(); |
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delete startMe; |
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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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delete info; |
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#ifdef PROFILE |
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endProfile( pro2 ); |
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startProfile( pro3 ); |
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#endif //profile |
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if (!entry_plug->has_minimizer) |
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entry_plug->the_integrator->integrate(); |
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else |
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entry_plug->the_minimizer->minimize(); |
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#ifdef PROFILE |
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endProfile( pro3 ); |
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writeProfiles(); |
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#endif //profile |
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#ifdef IS_MPI |
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strcpy( checkPointMsg, "Oh what a lovely Tea Party!" ); |
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MPIcheckPoint(); |
