--- trunk/src/brains/Register.cpp 2005/11/16 21:20:11 744 +++ trunk/src/brains/Register.cpp 2008/09/12 20:51:22 1292 @@ -51,6 +51,9 @@ #include "integrators/NPTxyz.hpp" #include "integrators/NPAT.hpp" #include "integrators/NPrT.hpp" +#include "integrators/NgammaT.hpp" +#include "integrators/LangevinDynamics.hpp" +#include "integrators/SMIPDynamics.hpp" #include "minimizers/MinimizerFactory.hpp" #include "minimizers/MinimizerCreator.hpp" @@ -62,21 +65,13 @@ #include "UseTheForce/ForceFieldCreator.hpp" #include "UseTheForce/SHAPES_FF.hpp" #include "UseTheForce/SC_FF.hpp" +#include "UseTheForce/MnM_FF.hpp" +#include "UseTheForce/CLAYFF.hpp" +#include "UseTheForce/Amber_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 { @@ -92,8 +87,13 @@ namespace oopse { 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")); + //Well if Sutton-Chen worked... then lets just mangle all of the forcefields together in MnM. + //That sounds like a good idea right...... + ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder("MnM")); + ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder("CLAY")); + ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder("Amber")); } - + void registerIntegrators() { IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder("NVE")); IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder("NVT")); @@ -102,7 +102,12 @@ namespace oopse { IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder("NPTXYZ")); IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder("NPAT")); IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder("NPRT")); - + IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder("NPGT")); + IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder("NGT")); + IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder("NGAMMAT")); + IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder("LANGEVINDYNAMICS")); + IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder("LD")); + IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder("SMIPD")); } void registerMinimizers() { @@ -114,17 +119,6 @@ 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();