| 17 |
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#include "Integrator.hpp" |
| 18 |
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#include "Thermo.hpp" |
| 19 |
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#include "ReadWrite.hpp" |
| 20 |
+ |
#include "OOPSEMinimizer.hpp" |
| 21 |
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| 22 |
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char* program_name; |
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using namespace std; |
| 27 |
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char* in_name; |
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SimSetup* startMe; |
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SimInfo* entry_plug; |
| 30 |
< |
|
| 30 |
< |
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| 30 |
> |
|
| 31 |
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// first things first, all of the initializations |
| 32 |
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| 33 |
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MPI_Init( &argc, &argv ); // the MPI communicators |
| 44 |
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program_name = argv[0]; // save the program name in case we need it |
| 45 |
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|
| 46 |
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if( worldRank == 0 ){ |
| 47 |
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std::cerr << |
| 48 |
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" +----------------------------------------------------------------------+\n" << |
| 49 |
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" | ____ ____ ____ _____ ______ The OpenSource, Object-oriented |\n" << |
| 50 |
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" | / __ \\/ __ \\/ __ \\/ ___// ____/ Parallel Simulation Engine. |\n" << |
| 51 |
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" | / / / / / / / /_/ /\\__ \\/ __/ |\n" << |
| 52 |
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" | / /_/ / /_/ / ____/___/ / /___ Copyright 2004 by the |\n" << |
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" | \\____/\\____/_/ /____/_____/ University of Notre Dame. |\n" << |
| 54 |
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" | http://maul.chem.nd.edu/OOPSE |\n" << |
| 55 |
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" | |\n" << |
| 56 |
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" | OOPSE is an OpenScience project. All source code is available for |\n" << |
| 57 |
+ |
" | any use subject to only one condition: |\n" << |
| 58 |
+ |
" | |\n" << |
| 59 |
+ |
" | Any published work resulting from the use of this code must cite the |\n" << |
| 60 |
+ |
" | following paper: M. A. Meineke, C. F. Vardeman II, T. Lin, |\n" << |
| 61 |
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" | C. J. Fennell, and J. D. Gezelter, |\n" << |
| 62 |
+ |
" | J. Comp. Chem. XX, XXXX (2004). |\n" << |
| 63 |
+ |
" +----------------------------------------------------------------------+\n" << |
| 64 |
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"\n"; |
| 65 |
+ |
|
| 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 |
< |
|
| 59 |
< |
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| 77 |
> |
|
| 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; |
| 82 |
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| 83 |
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startMe->setSimInfo( entry_plug ); |
| 84 |
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|
| 67 |
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#ifdef PROFILE |
| 68 |
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startProfile( pro1 ); |
| 69 |
– |
#endif //profile |
| 85 |
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| 86 |
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startMe->parseFile( in_name ); |
| 87 |
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| 73 |
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#ifdef PROFILE |
| 74 |
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endProfile( pro1 ); |
| 75 |
– |
|
| 76 |
– |
startProfile( pro2 ); |
| 77 |
– |
#endif //profile |
| 88 |
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|
| 89 |
|
startMe->createSim(); |
| 90 |
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|
| 91 |
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delete startMe; |
| 92 |
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|
| 93 |
< |
#ifdef PROFILE |
| 94 |
< |
endProfile( pro2 ); |
| 93 |
> |
if (!entry_plug->has_minimizer) |
| 94 |
> |
entry_plug->the_integrator->integrate(); |
| 95 |
> |
else |
| 96 |
> |
entry_plug->the_minimizer->minimize(); |
| 97 |
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|
| 86 |
– |
startProfile( pro3 ); |
| 87 |
– |
#endif //profile |
| 88 |
– |
|
| 89 |
– |
entry_plug->the_integrator->integrate(); |
| 90 |
– |
|
| 98 |
|
#ifdef PROFILE |
| 92 |
– |
endProfile( pro3 ); |
| 93 |
– |
|
| 99 |
|
writeProfiles(); |
| 100 |
|
#endif //profile |
| 101 |
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|
