| 1 |
|
| 2 |
#ifdef IS_MPI |
| 3 |
#include <mpi.h> |
| 4 |
#endif |
| 5 |
|
| 6 |
#include "utils/simError.h" |
| 7 |
#include "brains/SimCreator.hpp" |
| 8 |
#include "brains/SimInfo.hpp" |
| 9 |
#include "integrators/IntegratorFactory.hpp" |
| 10 |
#include "integrators/IntegratorCreator.hpp" |
| 11 |
#include "integrators/Integrator.hpp" |
| 12 |
#include "integrators/NVE.hpp" |
| 13 |
#include "UseTheForce/DUFF.hpp" |
| 14 |
#include "UseTheForce/ForceFieldCreator.hpp" |
| 15 |
|
| 16 |
using namespace oopse; |
| 17 |
|
| 18 |
int main(int argc,char* argv[]){ |
| 19 |
|
| 20 |
// first things first, all of the initializations |
| 21 |
|
| 22 |
#ifdef IS_MPI |
| 23 |
MPI_Init( &argc, &argv ); // the MPI communicators |
| 24 |
#endif |
| 25 |
|
| 26 |
initSimError(); // the error handler |
| 27 |
srand48( 1337 ); // the random number generator. |
| 28 |
|
| 29 |
#ifdef IS_MPI |
| 30 |
if( worldRank == 0 ){ |
| 31 |
#endif |
| 32 |
std::cerr << |
| 33 |
" +----------------------------------------------------------------------+\n" << |
| 34 |
" | ____ ____ ____ _____ ______ The OpenSource, Object-oriented |\n" << |
| 35 |
" | / __ \\/ __ \\/ __ \\/ ___// ____/ Parallel Simulation Engine. |\n" << |
| 36 |
" | / / / / / / / /_/ /\\__ \\/ __/ |\n" << |
| 37 |
" | / /_/ / /_/ / ____/___/ / /___ Copyright 2004 by the |\n" << |
| 38 |
" | \\____/\\____/_/ /____/_____/ University of Notre Dame. |\n" << |
| 39 |
" | http://www.oopse.org |\n" << |
| 40 |
" | |\n" << |
| 41 |
" | OOPSE is an OpenScience project. All source code is available for |\n" << |
| 42 |
" | any use subject to only one condition: |\n" << |
| 43 |
" | |\n" << |
| 44 |
" | Any published work resulting from the use of this code must cite the |\n" << |
| 45 |
" | following paper: M. A. Meineke, C. F. Vardeman II, T. Lin, |\n" << |
| 46 |
" | C. J. Fennell, and J. D. Gezelter, |\n" << |
| 47 |
" | J. Comp. Chem. XX, XXXX (2004). |\n" << |
| 48 |
" +----------------------------------------------------------------------+\n" << |
| 49 |
"\n"; |
| 50 |
|
| 51 |
if( argc < 2 ){ |
| 52 |
strcpy( painCave.errMsg, "Error, a meta-data file is needed to run.\n" ); |
| 53 |
painCave.isFatal = 1; |
| 54 |
simError(); |
| 55 |
} |
| 56 |
#ifdef IS_MPI |
| 57 |
} |
| 58 |
#endif |
| 59 |
|
| 60 |
#ifdef IS_MPI |
| 61 |
strcpy( checkPointMsg, "Successful number of arguments" ); |
| 62 |
MPIcheckPoint(); |
| 63 |
#endif |
| 64 |
|
| 65 |
static ForceFieldBuilder<DUFF>* DUFFCreator = new ForceFieldBuilder<DUFF>("DUFF"); |
| 66 |
static IntegratorBuilder<NVE>* NVECreator = new IntegratorBuilder<NVE>("NVE"); |
| 67 |
|
| 68 |
//create simulation model |
| 69 |
SimCreator creator; |
| 70 |
SimInfo* info = creator.createSim(argv[1]); |
| 71 |
|
| 72 |
//create Integrator |
| 73 |
Globals* simParams = info->getSimParams(); |
| 74 |
if (simParams->haveEnsemble()) { |
| 75 |
Integrator* myIntegrator = IntegratorFactory::getInstance()->createIntegrator(simParams->getEnsemble(), info); |
| 76 |
|
| 77 |
//Thermodynamic Integration Method |
| 78 |
//ForceManager* fman = new ThermodynamicForceManager(info); |
| 79 |
//myIntegrator->setForceManager(fman); |
| 80 |
|
| 81 |
|
| 82 |
//Zconstraint-Method |
| 83 |
//ForceManager* fman = new ZconstraintForceManager(info); |
| 84 |
//myIntegrator->setForceManager(fman); |
| 85 |
|
| 86 |
if (myIntegrator == NULL) { |
| 87 |
sprintf(painCave.errMsg, "Integrator Factory can not create %s Integrator\n", |
| 88 |
simParams->getEnsemble()); |
| 89 |
painCave.isFatal = 1; |
| 90 |
simError(); |
| 91 |
} |
| 92 |
|
| 93 |
myIntegrator->integrate(); |
| 94 |
delete myIntegrator; |
| 95 |
} |
| 96 |
//minimizer |
| 97 |
// Minimizer* minimizer = MinimizerFactory::getInstance()->createMininizer(); |
| 98 |
//minimizer->run(); |
| 99 |
//delete minimizer |
| 100 |
|
| 101 |
delete info; |
| 102 |
|
| 103 |
#ifdef IS_MPI |
| 104 |
strcpy( checkPointMsg, "Oh what a lovely Tea Party!" ); |
| 105 |
MPIcheckPoint(); |
| 106 |
|
| 107 |
MPI_Finalize(); |
| 108 |
#endif |
| 109 |
|
| 110 |
return 0 ; |
| 111 |
} |
