| 51 |
|
#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 |
|
|
| 57 |
|
#include "minimizers/MinimizerFactory.hpp" |
| 58 |
|
#include "minimizers/MinimizerCreator.hpp" |
| 63 |
|
#include "UseTheForce/ForceFieldFactory.hpp" |
| 64 |
|
#include "UseTheForce/ForceFieldCreator.hpp" |
| 65 |
|
#include "UseTheForce/SHAPES_FF.hpp" |
| 66 |
+ |
#include "UseTheForce/SC_FF.hpp" |
| 67 |
+ |
#include "UseTheForce/MnM_FF.hpp" |
| 68 |
+ |
#include "UseTheForce/CLAYFF.hpp" |
| 69 |
|
#include "lattice/LatticeFactory.hpp" |
| 70 |
|
#include "lattice/LatticeCreator.hpp" |
| 71 |
|
#include "lattice/FCCLattice.hpp" |
| 72 |
|
|
| 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 |
+ |
|
| 84 |
|
namespace oopse { |
| 85 |
|
|
| 86 |
|
|
| 94 |
|
ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder<EAM_FF>("EAM")); |
| 95 |
|
//heck, that worked... let's try merging SHAPES |
| 96 |
|
ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder<SHAPES_FF>("SHAPES")); |
| 97 |
< |
|
| 97 |
> |
//Well if EAM worked... then Sutton-Chen should work like a CHARMM(Hopefully not). |
| 98 |
> |
ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder<SC_FF>("SC")); |
| 99 |
> |
//Well if Sutton-Chen worked... then lets just mangle all of the forcefields together in MnM. |
| 100 |
> |
//That sounds like a good idea right...... |
| 101 |
> |
ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder<MnM_FF>("MnM")); |
| 102 |
> |
ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder<CLAYFF>("CLAY")); |
| 103 |
|
} |
| 104 |
|
|
| 105 |
|
void registerIntegrators() { |
| 110 |
|
IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NPTxyz>("NPTXYZ")); |
| 111 |
|
IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NPAT>("NPAT")); |
| 112 |
|
IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NPrT>("NPRT")); |
| 113 |
+ |
IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NPrT>("NPGT")); |
| 114 |
+ |
IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NgammaT>("NGT")); |
| 115 |
+ |
IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NgammaT>("NGAMMAT")); |
| 116 |
+ |
IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<LangevinDynamics>("LANGEVINDYNAMICS")); |
| 117 |
+ |
IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<LangevinDynamics>("LD")); |
| 118 |
+ |
|
| 119 |
|
|
| 120 |
|
} |
| 121 |
|
|
| 128 |
|
LatticeFactory::getInstance()->registerLattice(new LatticeBuilder<FCCLattice>("FCC")); |
| 129 |
|
} |
| 130 |
|
|
| 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 |
+ |
|
| 142 |
|
void registerAll() { |
| 143 |
|
registerForceFields(); |
| 144 |
|
registerIntegrators(); |
