| 61 |
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#include "UseTheForce/ForceFieldFactory.hpp" |
| 62 |
|
#include "UseTheForce/ForceFieldCreator.hpp" |
| 63 |
|
#include "UseTheForce/SHAPES_FF.hpp" |
| 64 |
+ |
#include "UseTheForce/SC_FF.hpp" |
| 65 |
|
#include "lattice/LatticeFactory.hpp" |
| 66 |
|
#include "lattice/LatticeCreator.hpp" |
| 67 |
|
#include "lattice/FCCLattice.hpp" |
| 68 |
|
|
| 69 |
+ |
#include "openbabel/amberformat.hpp" |
| 70 |
+ |
#include "openbabel/fingerprintformat.hpp" |
| 71 |
+ |
#include "openbabel/gromos96format.hpp" |
| 72 |
+ |
#include "openbabel/oopseformat.hpp" |
| 73 |
+ |
#include "openbabel/pdbformat.hpp" |
| 74 |
+ |
#include "openbabel/povrayformat.hpp" |
| 75 |
+ |
#include "openbabel/smilesformat.hpp" |
| 76 |
+ |
#include "openbabel/tinkerformat.hpp" |
| 77 |
+ |
#include "openbabel/xyzformat.hpp" |
| 78 |
+ |
|
| 79 |
+ |
|
| 80 |
|
namespace oopse { |
| 81 |
|
|
| 82 |
|
|
| 90 |
|
ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder<EAM_FF>("EAM")); |
| 91 |
|
//heck, that worked... let's try merging SHAPES |
| 92 |
|
ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder<SHAPES_FF>("SHAPES")); |
| 93 |
< |
|
| 93 |
> |
//Well if EAM worked... then Sutton-Chen should work like a CHARMM(Hopefully not). |
| 94 |
> |
ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder<SC_FF>("SC")); |
| 95 |
|
} |
| 96 |
|
|
| 97 |
|
void registerIntegrators() { |
| 114 |
|
LatticeFactory::getInstance()->registerLattice(new LatticeBuilder<FCCLattice>("FCC")); |
| 115 |
|
} |
| 116 |
|
|
| 117 |
+ |
void registerOBFormats(){ |
| 118 |
+ |
static OpenBabel::AmberPrepFormat amberFormatInstance; |
| 119 |
+ |
static OpenBabel::FingerprintFormat fingerprintFormatInstance; |
| 120 |
+ |
static OpenBabel::OOPSEFormat oopseFormatInstance; |
| 121 |
+ |
static OpenBabel::PDBFormat pdbFormatInstance; |
| 122 |
+ |
static OpenBabel::PovrayFormat povaryFormatInstance; |
| 123 |
+ |
static OpenBabel::SMIFormat smilesFormatInstance; |
| 124 |
+ |
static OpenBabel::TinkerFormat tinkerFormatInstance; |
| 125 |
+ |
static OpenBabel::XYZFormat xyzFormatInstance; |
| 126 |
+ |
} |
| 127 |
+ |
|
| 128 |
|
void registerAll() { |
| 129 |
|
registerForceFields(); |
| 130 |
|
registerIntegrators(); |
