| 1 |
< |
/* |
| 1 |
> |
/* |
| 2 |
|
* Copyright (c) 2005 The University of Notre Dame. All Rights Reserved. |
| 3 |
|
* |
| 4 |
|
* The University of Notre Dame grants you ("Licensee") a |
| 49 |
|
#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 |
|
#include "minimizers/MinimizerCreator.hpp" |
| 57 |
|
#include "minimizers/PRCG.hpp" |
| 60 |
|
#include "UseTheForce/EAM_FF.hpp" |
| 61 |
|
#include "UseTheForce/ForceFieldFactory.hpp" |
| 62 |
|
#include "UseTheForce/ForceFieldCreator.hpp" |
| 63 |
+ |
#include "UseTheForce/SHAPES_FF.hpp" |
| 64 |
+ |
#include "UseTheForce/SC_FF.hpp" |
| 65 |
+ |
#include "UseTheForce/CLAYFF.hpp" |
| 66 |
|
#include "lattice/LatticeFactory.hpp" |
| 67 |
|
#include "lattice/LatticeCreator.hpp" |
| 68 |
< |
#include "lattice/Lattice.hpp" |
| 68 |
> |
#include "lattice/FCCLattice.hpp" |
| 69 |
|
|
| 70 |
+ |
#include "openbabel/amberformat.hpp" |
| 71 |
+ |
#include "openbabel/fingerprintformat.hpp" |
| 72 |
+ |
#include "openbabel/gromos96format.hpp" |
| 73 |
+ |
#include "openbabel/oopseformat.hpp" |
| 74 |
+ |
#include "openbabel/pdbformat.hpp" |
| 75 |
+ |
#include "openbabel/povrayformat.hpp" |
| 76 |
+ |
#include "openbabel/smilesformat.hpp" |
| 77 |
+ |
#include "openbabel/tinkerformat.hpp" |
| 78 |
+ |
#include "openbabel/xyzformat.hpp" |
| 79 |
+ |
|
| 80 |
+ |
|
| 81 |
|
namespace oopse { |
| 82 |
|
|
| 83 |
|
|
| 84 |
< |
void registerForceFields() { |
| 84 |
> |
void registerForceFields() { |
| 85 |
|
/** @todo move to a seperate initialization module */ |
| 86 |
|
//DUFF, WATER and LJ are merged into one force field |
| 87 |
|
ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder<DUFF>("DUFF")); |
| 89 |
|
ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder<DUFF>("LJ")); |
| 90 |
|
//in theory, EAM can also be merged |
| 91 |
|
ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder<EAM_FF>("EAM")); |
| 92 |
< |
} |
| 92 |
> |
//heck, that worked... let's try merging SHAPES |
| 93 |
> |
ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder<SHAPES_FF>("SHAPES")); |
| 94 |
> |
//Well if EAM worked... then Sutton-Chen should work like a CHARMM(Hopefully not). |
| 95 |
> |
ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder<SC_FF>("SC")); |
| 96 |
> |
ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder<CLAYFF>("CLAY")); |
| 97 |
> |
} |
| 98 |
|
|
| 99 |
< |
void registerIntegrators() { |
| 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")); |
| 105 |
< |
} |
| 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 |
|
|
| 108 |
< |
void registerMinimizers() { |
| 108 |
> |
} |
| 109 |
> |
|
| 110 |
> |
void registerMinimizers() { |
| 111 |
|
MinimizerFactory::getInstance()->registerMinimizer(new MinimizerBuilder<SDMinimizer>("SD")); |
| 112 |
|
MinimizerFactory::getInstance()->registerMinimizer(new MinimizerBuilder<PRCGMinimizer>("CG")); |
| 113 |
< |
} |
| 113 |
> |
} |
| 114 |
|
|
| 115 |
< |
void registerLattice(){ |
| 91 |
< |
LatticeFactory::getInstance()->registerLattice(new LatticeBuilder<CubicLattice>("CUBIC")); |
| 115 |
> |
void registerLattice(){ |
| 116 |
|
LatticeFactory::getInstance()->registerLattice(new LatticeBuilder<FCCLattice>("FCC")); |
| 117 |
< |
} |
| 117 |
> |
} |
| 118 |
|
|
| 119 |
< |
void registerAll() { |
| 119 |
> |
void registerOBFormats(){ |
| 120 |
> |
static OpenBabel::AmberPrepFormat amberFormatInstance; |
| 121 |
> |
static OpenBabel::FingerprintFormat fingerprintFormatInstance; |
| 122 |
> |
static OpenBabel::OOPSEFormat oopseFormatInstance; |
| 123 |
> |
static OpenBabel::PDBFormat pdbFormatInstance; |
| 124 |
> |
static OpenBabel::PovrayFormat povaryFormatInstance; |
| 125 |
> |
static OpenBabel::SMIFormat smilesFormatInstance; |
| 126 |
> |
static OpenBabel::TinkerFormat tinkerFormatInstance; |
| 127 |
> |
static OpenBabel::XYZFormat xyzFormatInstance; |
| 128 |
> |
} |
| 129 |
> |
|
| 130 |
> |
void registerAll() { |
| 131 |
|
registerForceFields(); |
| 132 |
|
registerIntegrators(); |
| 133 |
|
registerMinimizers(); |
| 134 |
< |
} |
| 134 |
> |
} |
| 135 |
|
|
| 136 |
|
} |
