| 28 |
|
#endif |
| 29 |
|
|
| 30 |
|
#include "utils/simError.h" |
| 31 |
+ |
#include "brains/Register.hpp" |
| 32 |
|
#include "brains/SimCreator.hpp" |
| 33 |
|
#include "brains/SimInfo.hpp" |
| 34 |
|
#include "constraints/ZconstraintForceManager.hpp" |
| 35 |
|
#include "integrators/IntegratorFactory.hpp" |
| 35 |
– |
#include "integrators/IntegratorCreator.hpp" |
| 36 |
|
#include "integrators/Integrator.hpp" |
| 37 |
– |
#include "integrators/NVE.hpp" |
| 38 |
– |
#include "integrators/NVT.hpp" |
| 39 |
– |
#include "integrators/NPTi.hpp" |
| 40 |
– |
#include "integrators/NPTf.hpp" |
| 41 |
– |
#include "integrators/NPTxyz.hpp" |
| 37 |
|
#include "minimizers/MinimizerFactory.hpp" |
| 38 |
< |
#include "minimizers/MinimizerCreator.hpp" |
| 44 |
< |
#include "minimizers/PRCG.hpp" |
| 45 |
< |
#include "minimizers/SDMinimizer.hpp" |
| 46 |
< |
|
| 47 |
< |
#include "UseTheForce/DUFF.hpp" |
| 48 |
< |
#include "UseTheForce/EAM.hpp" |
| 49 |
< |
#include "UseTheForce/ForceFieldCreator.hpp" |
| 50 |
< |
|
| 38 |
> |
#include "minimizers/Minimizer.hpp" |
| 39 |
|
using namespace oopse; |
| 40 |
|
|
| 41 |
|
int main(int argc,char* argv[]){ |
| 85 |
|
MPIcheckPoint(); |
| 86 |
|
#endif |
| 87 |
|
|
| 100 |
– |
/** @todo move to a seperate initialization module */ |
| 101 |
– |
//DUFF, WATER and LJ are merged into one force field |
| 102 |
– |
ForceFieldBuilder<DUFF> DUFFCreator("DUFF"); |
| 103 |
– |
ForceFieldBuilder<DUFF> WATERCreator("WATER"); |
| 104 |
– |
ForceFieldBuilder<DUFF> LJCreator("LJ"); |
| 105 |
– |
//in theory, EAM can also be merged |
| 106 |
– |
ForceFieldBuilder<EAM> EAMCreator("EAM"); |
| 107 |
– |
|
| 108 |
– |
IntegratorBuilder<NVE> NVECreator("NVE"); |
| 109 |
– |
IntegratorBuilder<NVT> NVTCreator("NVT"); |
| 110 |
– |
IntegratorBuilder<NPTi> NPTiCreator("NPTi"); |
| 111 |
– |
IntegratorBuilder<NPTf> NPTfCreator("NPTf"); |
| 112 |
– |
IntegratorBuilder<NPTxyz> NPTxyzCreator("NPTxyz"); |
| 88 |
|
|
| 89 |
< |
MinimizerBuilder<SDMinimizer> SDCreator("SD"); |
| 90 |
< |
MinimizerBuilder<PRCGMinimizer> CGCreator("CG"); |
| 91 |
< |
|
| 89 |
> |
|
| 90 |
> |
//register forcefields, integrators and minimizers |
| 91 |
> |
registerAll(); |
| 92 |
> |
|
| 93 |
|
//create simulation model |
| 94 |
|
SimCreator creator; |
| 95 |
|
SimInfo* info = creator.createSim(argv[1]); |
