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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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< |
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| 30 |
< |
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| 30 |
> |
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// first things first, all of the initializations |
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MPI_Init( &argc, &argv ); // the MPI communicators |
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program_name = argv[0]; // save the program name in case we need it |
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|
| 46 |
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if( worldRank == 0 ){ |
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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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" | OOPSE is an OpenScience project. All source code is available for |\n" << |
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" | any use subject to only one condition: |\n" << |
| 58 |
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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" << |
| 62 |
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" | J. Comp. Chem. XX, XXXX (2004). |\n" << |
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" +----------------------------------------------------------------------+\n" << |
| 64 |
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"\n"; |
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|
| 66 |
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if( argc < 2 ){ |
| 67 |
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strcpy( painCave.errMsg, "Error, bass file is needed to run.\n" ); |
| 68 |
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painCave.isFatal = 1; |
| 74 |
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| 75 |
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strcpy( checkPointMsg, "Successful number of arguments" ); |
| 76 |
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MPIcheckPoint(); |
| 77 |
< |
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| 59 |
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| 77 |
> |
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| 78 |
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// create the simulation objects, and get the show on the road |
| 79 |
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| 80 |
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entry_plug = new SimInfo; |
| 90 |
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| 91 |
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delete startMe; |
| 92 |
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| 93 |
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if (!entry_plug->has_minimizer) |
| 94 |
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entry_plug->the_integrator->integrate(); |
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else |
| 96 |
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entry_plug->the_minimizer->minimize(); |
| 97 |
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| 76 |
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entry_plug->the_integrator->integrate(); |
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– |
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| 98 |
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#ifdef PROFILE |
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writeProfiles(); |
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#endif //profile |
