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]); |