| 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 |
– |
|
| 73 |
|
namespace oopse { |
| 74 |
|
|
| 75 |
|
|
| 117 |
|
LatticeFactory::getInstance()->registerLattice(new LatticeBuilder<FCCLattice>("FCC")); |
| 118 |
|
} |
| 119 |
|
|
| 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 |
– |
|
| 120 |
|
void registerAll() { |
| 121 |
|
registerForceFields(); |
| 122 |
|
registerIntegrators(); |
