49 |
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#include "integrators/NPTi.hpp" |
50 |
|
#include "integrators/NPTf.hpp" |
51 |
|
#include "integrators/NPTxyz.hpp" |
52 |
+ |
#include "integrators/NPAT.hpp" |
53 |
+ |
#include "integrators/NPrT.hpp" |
54 |
+ |
|
55 |
|
#include "minimizers/MinimizerFactory.hpp" |
56 |
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#include "minimizers/MinimizerCreator.hpp" |
57 |
|
#include "minimizers/PRCG.hpp" |
60 |
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#include "UseTheForce/EAM_FF.hpp" |
61 |
|
#include "UseTheForce/ForceFieldFactory.hpp" |
62 |
|
#include "UseTheForce/ForceFieldCreator.hpp" |
63 |
+ |
#include "UseTheForce/SHAPES_FF.hpp" |
64 |
|
#include "lattice/LatticeFactory.hpp" |
65 |
|
#include "lattice/LatticeCreator.hpp" |
66 |
|
#include "lattice/FCCLattice.hpp" |
76 |
|
ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder<DUFF>("LJ")); |
77 |
|
//in theory, EAM can also be merged |
78 |
|
ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder<EAM_FF>("EAM")); |
79 |
+ |
//heck, that worked... let's try merging SHAPES |
80 |
+ |
ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder<SHAPES_FF>("SHAPES")); |
81 |
+ |
|
82 |
|
} |
83 |
|
|
84 |
|
void registerIntegrators() { |
85 |
|
IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NVE>("NVE")); |
86 |
|
IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NVT>("NVT")); |
87 |
< |
IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NPTi>("NPTi")); |
88 |
< |
IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NPTf>("NPTf")); |
89 |
< |
IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NPTxyz>("NPTxyz")); |
87 |
> |
IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NPTi>("NPTI")); |
88 |
> |
IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NPTf>("NPTF")); |
89 |
> |
IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NPTxyz>("NPTXYZ")); |
90 |
> |
IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NPAT>("NPAT")); |
91 |
> |
IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NPrT>("NPRT")); |
92 |
> |
|
93 |
|
} |
94 |
|
|
95 |
|
void registerMinimizers() { |