| 51 |
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#include "integrators/NPTxyz.hpp" |
| 52 |
|
#include "integrators/NPAT.hpp" |
| 53 |
|
#include "integrators/NPrT.hpp" |
| 54 |
+ |
#include "integrators/NgammaT.hpp" |
| 55 |
+ |
#include "integrators/LangevinDynamics.hpp" |
| 56 |
+ |
#if defined(HAVE_QHULL) |
| 57 |
+ |
#include "integrators/SMIPDynamics.hpp" |
| 58 |
+ |
#endif |
| 59 |
|
|
| 60 |
|
#include "minimizers/MinimizerFactory.hpp" |
| 61 |
|
#include "minimizers/MinimizerCreator.hpp" |
| 66 |
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#include "UseTheForce/ForceFieldFactory.hpp" |
| 67 |
|
#include "UseTheForce/ForceFieldCreator.hpp" |
| 68 |
|
#include "UseTheForce/SHAPES_FF.hpp" |
| 69 |
+ |
#include "UseTheForce/SC_FF.hpp" |
| 70 |
+ |
#include "UseTheForce/MnM_FF.hpp" |
| 71 |
+ |
#include "UseTheForce/CLAYFF.hpp" |
| 72 |
+ |
#include "UseTheForce/Amber_FF.hpp" |
| 73 |
|
#include "lattice/LatticeFactory.hpp" |
| 74 |
|
#include "lattice/LatticeCreator.hpp" |
| 75 |
|
#include "lattice/FCCLattice.hpp" |
| 87 |
|
ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder<EAM_FF>("EAM")); |
| 88 |
|
//heck, that worked... let's try merging SHAPES |
| 89 |
|
ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder<SHAPES_FF>("SHAPES")); |
| 90 |
< |
|
| 90 |
> |
//Well if EAM worked... then Sutton-Chen should work like a CHARMM(Hopefully not). |
| 91 |
> |
ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder<SC_FF>("SC")); |
| 92 |
> |
//Well if Sutton-Chen worked... then lets just mangle all of the forcefields together in MnM. |
| 93 |
> |
//That sounds like a good idea right...... |
| 94 |
> |
ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder<MnM_FF>("MnM")); |
| 95 |
> |
ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder<CLAYFF>("CLAY")); |
| 96 |
> |
ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder<Amber_FF>("Amber")); |
| 97 |
|
} |
| 98 |
< |
|
| 98 |
> |
|
| 99 |
|
void registerIntegrators() { |
| 100 |
|
IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NVE>("NVE")); |
| 101 |
|
IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NVT>("NVT")); |
| 102 |
< |
IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NPTi>("NPTi")); |
| 103 |
< |
IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NPTf>("NPTf")); |
| 104 |
< |
IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NPTxyz>("NPTxyz")); |
| 102 |
> |
IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NPTi>("NPTI")); |
| 103 |
> |
IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NPTf>("NPTF")); |
| 104 |
> |
IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NPTxyz>("NPTXYZ")); |
| 105 |
|
IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NPAT>("NPAT")); |
| 106 |
< |
IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NPrT>("NPrT")); |
| 107 |
< |
|
| 106 |
> |
IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NPrT>("NPRT")); |
| 107 |
> |
IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NPrT>("NPGT")); |
| 108 |
> |
IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NgammaT>("NGT")); |
| 109 |
> |
IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NgammaT>("NGAMMAT")); |
| 110 |
> |
IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<LangevinDynamics>("LANGEVINDYNAMICS")); |
| 111 |
> |
IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<LangevinDynamics>("LD")); |
| 112 |
> |
#if defined(HAVE_QHULL) |
| 113 |
> |
IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<SMIPDynamics>("SMIPD")); |
| 114 |
> |
#endif |
| 115 |
|
} |
| 116 |
|
|
| 117 |
|
void registerMinimizers() { |
