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#ifdef PROFILE |
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#include "mdProfile.hpp" |
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#endif //profile |
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#endif // PROFILE |
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#include "simError.h" |
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#include "SimSetup.hpp" |
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#include "Integrator.hpp" |
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#include "Thermo.hpp" |
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#include "ReadWrite.hpp" |
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#include "OOPSEMinimizer.hpp" |
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char* program_name; |
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using namespace std; |
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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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printf("Initializing stuff ....\n"); |
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srand48( 1337 ); // the random number generator. |
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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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program_name = argv[0]; /*save the program name in case we need it*/ |
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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://maul.chem.nd.edu/OOPSE |\n" << |
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"+--------------------------------------------------------------------+\n" << |
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"\n"; |
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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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if( argc < 2 ){ |
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sprintf( painCave.errMsg, |
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"Error, bass 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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| 48 |
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| 60 |
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in_name = argv[1]; |
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| 63 |
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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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startMe->setSimInfo( entry_plug ); |
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#ifdef PROFILE |
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startProfile( pro3 ); |
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#endif //profile |
| 90 |
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| 91 |
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entry_plug->the_integrator->integrate(); |
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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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|
