--- trunk/src/brains/Register.cpp 2005/05/19 04:28:26 536 +++ trunk/src/brains/Register.cpp 2005/11/16 21:20:11 744 @@ -61,10 +61,22 @@ #include "UseTheForce/ForceFieldFactory.hpp" #include "UseTheForce/ForceFieldCreator.hpp" #include "UseTheForce/SHAPES_FF.hpp" +#include "UseTheForce/SC_FF.hpp" #include "lattice/LatticeFactory.hpp" #include "lattice/LatticeCreator.hpp" #include "lattice/FCCLattice.hpp" +#include "openbabel/amberformat.hpp" +#include "openbabel/fingerprintformat.hpp" +#include "openbabel/gromos96format.hpp" +#include "openbabel/oopseformat.hpp" +#include "openbabel/pdbformat.hpp" +#include "openbabel/povrayformat.hpp" +#include "openbabel/smilesformat.hpp" +#include "openbabel/tinkerformat.hpp" +#include "openbabel/xyzformat.hpp" + + namespace oopse { @@ -78,17 +90,18 @@ namespace oopse { ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder("EAM")); //heck, that worked... let's try merging SHAPES ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder("SHAPES")); - + //Well if EAM worked... then Sutton-Chen should work like a CHARMM(Hopefully not). + ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder("SC")); } void registerIntegrators() { IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder("NVE")); IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder("NVT")); - IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder("NPTi")); - IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder("NPTf")); - IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder("NPTxyz")); + IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder("NPTI")); + IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder("NPTF")); + IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder("NPTXYZ")); IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder("NPAT")); - IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder("NPrT")); + IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder("NPRT")); } @@ -101,6 +114,17 @@ namespace oopse { LatticeFactory::getInstance()->registerLattice(new LatticeBuilder("FCC")); } + void registerOBFormats(){ + static OpenBabel::AmberPrepFormat amberFormatInstance; + static OpenBabel::FingerprintFormat fingerprintFormatInstance; + static OpenBabel::OOPSEFormat oopseFormatInstance; + static OpenBabel::PDBFormat pdbFormatInstance; + static OpenBabel::PovrayFormat povaryFormatInstance; + static OpenBabel::SMIFormat smilesFormatInstance; + static OpenBabel::TinkerFormat tinkerFormatInstance; + static OpenBabel::XYZFormat xyzFormatInstance; + } + void registerAll() { registerForceFields(); registerIntegrators();