| 1 |
tim |
1501 |
|
| 2 |
|
|
#ifdef IS_MPI |
| 3 |
|
|
#include <mpi.h> |
| 4 |
|
|
#endif |
| 5 |
|
|
|
| 6 |
|
|
#include "utils/simError.h" |
| 7 |
tim |
1775 |
#include "brains/SimCreator.hpp" |
| 8 |
tim |
1501 |
#include "brains/SimInfo.hpp" |
| 9 |
tim |
1775 |
#include "integrators/IntegratorFactory.hpp" |
| 10 |
tim |
1843 |
#include "integrators/IntegratorCreator.hpp" |
| 11 |
tim |
1822 |
#include "integrators/Integrator.hpp" |
| 12 |
tim |
1843 |
#include "integrators/NVE.hpp" |
| 13 |
tim |
1852 |
#include "integrators/NVT.hpp" |
| 14 |
|
|
#include "integrators/NPTi.hpp" |
| 15 |
|
|
#include "integrators/NPTf.hpp" |
| 16 |
|
|
#include "integrators/NPTxyz.hpp" |
| 17 |
tim |
1837 |
#include "UseTheForce/DUFF.hpp" |
| 18 |
tim |
1843 |
#include "UseTheForce/ForceFieldCreator.hpp" |
| 19 |
|
|
|
| 20 |
tim |
1822 |
using namespace oopse; |
| 21 |
tim |
1501 |
|
| 22 |
|
|
int main(int argc,char* argv[]){ |
| 23 |
|
|
|
| 24 |
|
|
// first things first, all of the initializations |
| 25 |
|
|
|
| 26 |
|
|
#ifdef IS_MPI |
| 27 |
|
|
MPI_Init( &argc, &argv ); // the MPI communicators |
| 28 |
|
|
#endif |
| 29 |
|
|
|
| 30 |
|
|
initSimError(); // the error handler |
| 31 |
|
|
srand48( 1337 ); // the random number generator. |
| 32 |
|
|
|
| 33 |
|
|
#ifdef IS_MPI |
| 34 |
|
|
if( worldRank == 0 ){ |
| 35 |
|
|
#endif |
| 36 |
|
|
std::cerr << |
| 37 |
|
|
" +----------------------------------------------------------------------+\n" << |
| 38 |
|
|
" | ____ ____ ____ _____ ______ The OpenSource, Object-oriented |\n" << |
| 39 |
|
|
" | / __ \\/ __ \\/ __ \\/ ___// ____/ Parallel Simulation Engine. |\n" << |
| 40 |
|
|
" | / / / / / / / /_/ /\\__ \\/ __/ |\n" << |
| 41 |
|
|
" | / /_/ / /_/ / ____/___/ / /___ Copyright 2004 by the |\n" << |
| 42 |
|
|
" | \\____/\\____/_/ /____/_____/ University of Notre Dame. |\n" << |
| 43 |
|
|
" | http://www.oopse.org |\n" << |
| 44 |
|
|
" | |\n" << |
| 45 |
|
|
" | OOPSE is an OpenScience project. All source code is available for |\n" << |
| 46 |
|
|
" | any use subject to only one condition: |\n" << |
| 47 |
|
|
" | |\n" << |
| 48 |
|
|
" | Any published work resulting from the use of this code must cite the |\n" << |
| 49 |
|
|
" | following paper: M. A. Meineke, C. F. Vardeman II, T. Lin, |\n" << |
| 50 |
|
|
" | C. J. Fennell, and J. D. Gezelter, |\n" << |
| 51 |
|
|
" | J. Comp. Chem. XX, XXXX (2004). |\n" << |
| 52 |
|
|
" +----------------------------------------------------------------------+\n" << |
| 53 |
|
|
"\n"; |
| 54 |
|
|
|
| 55 |
|
|
if( argc < 2 ){ |
| 56 |
|
|
strcpy( painCave.errMsg, "Error, a meta-data file is needed to run.\n" ); |
| 57 |
|
|
painCave.isFatal = 1; |
| 58 |
|
|
simError(); |
| 59 |
|
|
} |
| 60 |
|
|
#ifdef IS_MPI |
| 61 |
|
|
} |
| 62 |
|
|
#endif |
| 63 |
|
|
|
| 64 |
|
|
#ifdef IS_MPI |
| 65 |
|
|
strcpy( checkPointMsg, "Successful number of arguments" ); |
| 66 |
|
|
MPIcheckPoint(); |
| 67 |
|
|
#endif |
| 68 |
tim |
1837 |
|
| 69 |
tim |
1883 |
/** @todo move to a seperate initialization module */ |
| 70 |
tim |
1852 |
ForceFieldBuilder<DUFF> DUFFCreator("DUFF"); |
| 71 |
tim |
1883 |
ForceFieldBuilder<DUFF> WATERCreator("WATER"); |
| 72 |
tim |
1889 |
ForceFieldBuilder<DUFF> LJCreator("LJ"); |
| 73 |
|
|
ForceFieldBuilder<DUFF> EAMCreator("EAM"); |
| 74 |
|
|
|
| 75 |
tim |
1852 |
IntegratorBuilder<NVE> NVECreator("NVE"); |
| 76 |
|
|
IntegratorBuilder<NVT> NVTCreator("NVT"); |
| 77 |
|
|
IntegratorBuilder<NPTi> NPTiCreator("NPTi"); |
| 78 |
|
|
IntegratorBuilder<NPTf> NPTfCreator("NPTf"); |
| 79 |
|
|
IntegratorBuilder<NPTxyz> NPTxyzCreator("NPTxyz"); |
| 80 |
tim |
1843 |
|
| 81 |
tim |
1775 |
//create simulation model |
| 82 |
|
|
SimCreator creator; |
| 83 |
|
|
SimInfo* info = creator.createSim(argv[1]); |
| 84 |
tim |
1501 |
|
| 85 |
tim |
1775 |
//create Integrator |
| 86 |
tim |
1841 |
Globals* simParams = info->getSimParams(); |
| 87 |
|
|
if (simParams->haveEnsemble()) { |
| 88 |
|
|
Integrator* myIntegrator = IntegratorFactory::getInstance()->createIntegrator(simParams->getEnsemble(), info); |
| 89 |
tim |
1822 |
|
| 90 |
|
|
//Thermodynamic Integration Method |
| 91 |
|
|
//ForceManager* fman = new ThermodynamicForceManager(info); |
| 92 |
|
|
//myIntegrator->setForceManager(fman); |
| 93 |
tim |
1501 |
|
| 94 |
|
|
|
| 95 |
tim |
1822 |
//Zconstraint-Method |
| 96 |
|
|
//ForceManager* fman = new ZconstraintForceManager(info); |
| 97 |
|
|
//myIntegrator->setForceManager(fman); |
| 98 |
tim |
1501 |
|
| 99 |
tim |
1843 |
if (myIntegrator == NULL) { |
| 100 |
|
|
sprintf(painCave.errMsg, "Integrator Factory can not create %s Integrator\n", |
| 101 |
|
|
simParams->getEnsemble()); |
| 102 |
|
|
painCave.isFatal = 1; |
| 103 |
|
|
simError(); |
| 104 |
|
|
} |
| 105 |
|
|
|
| 106 |
tim |
1822 |
myIntegrator->integrate(); |
| 107 |
|
|
delete myIntegrator; |
| 108 |
|
|
} |
| 109 |
tim |
1775 |
//minimizer |
| 110 |
|
|
// Minimizer* minimizer = MinimizerFactory::getInstance()->createMininizer(); |
| 111 |
|
|
//minimizer->run(); |
| 112 |
|
|
//delete minimizer |
| 113 |
|
|
|
| 114 |
|
|
delete info; |
| 115 |
tim |
1501 |
|
| 116 |
|
|
#ifdef IS_MPI |
| 117 |
|
|
strcpy( checkPointMsg, "Oh what a lovely Tea Party!" ); |
| 118 |
|
|
MPIcheckPoint(); |
| 119 |
|
|
|
| 120 |
tim |
1822 |
MPI_Finalize(); |
| 121 |
tim |
1501 |
#endif |
| 122 |
|
|
|
| 123 |
|
|
return 0 ; |
| 124 |
|
|
} |
