| 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" |
| 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" |
| 76 |
|
|
| 73 |
– |
//#include "openbabel/amberformat.hpp" |
| 74 |
– |
//#include "openbabel/fingerprintformat.hpp" |
| 75 |
– |
//#include "openbabel/gromos96format.hpp" |
| 76 |
– |
#include "openbabel/oopseformat.hpp" |
| 77 |
– |
#include "openbabel/pdbformat.hpp" |
| 78 |
– |
//#include "openbabel/povrayformat.hpp" |
| 79 |
– |
//#include "openbabel/smilesformat.hpp" |
| 80 |
– |
//#include "openbabel/tinkerformat.hpp" |
| 81 |
– |
#include "openbabel/xyzformat.hpp" |
| 82 |
– |
|
| 83 |
– |
|
| 77 |
|
namespace oopse { |
| 78 |
|
|
| 79 |
|
|
| 89 |
|
ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder<SHAPES_FF>("SHAPES")); |
| 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")); |
| 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")); |
| 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 |
< |
|
| 113 |
< |
|
| 112 |
> |
#if defined(HAVE_QHULL) |
| 113 |
> |
IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<SMIPDynamics>("SMIPD")); |
| 114 |
> |
#endif |
| 115 |
|
} |
| 116 |
|
|
| 117 |
|
void registerMinimizers() { |
| 123 |
|
LatticeFactory::getInstance()->registerLattice(new LatticeBuilder<FCCLattice>("FCC")); |
| 124 |
|
} |
| 125 |
|
|
| 131 |
– |
void registerOBFormats(){ |
| 132 |
– |
//static OpenBabel::AmberPrepFormat amberFormatInstance; |
| 133 |
– |
//static OpenBabel::FingerprintFormat fingerprintFormatInstance; |
| 134 |
– |
static OpenBabel::OOPSEFormat oopseFormatInstance; |
| 135 |
– |
static OpenBabel::PDBFormat pdbFormatInstance; |
| 136 |
– |
//static OpenBabel::PovrayFormat povaryFormatInstance; |
| 137 |
– |
//static OpenBabel::SMIFormat smilesFormatInstance; |
| 138 |
– |
//static OpenBabel::TinkerFormat tinkerFormatInstance; |
| 139 |
– |
static OpenBabel::XYZFormat xyzFormatInstance; |
| 140 |
– |
} |
| 141 |
– |
|
| 126 |
|
void registerAll() { |
| 127 |
|
registerForceFields(); |
| 128 |
|
registerIntegrators(); |
