--- trunk/src/brains/Register.cpp 2005/11/16 21:20:11 744 +++ trunk/src/brains/Register.cpp 2006/08/30 18:42:29 1024 @@ -51,6 +51,7 @@ #include "integrators/NPTxyz.hpp" #include "integrators/NPAT.hpp" #include "integrators/NPrT.hpp" +#include "integrators/LangevinDynamics.hpp" #include "minimizers/MinimizerFactory.hpp" #include "minimizers/MinimizerCreator.hpp" @@ -62,17 +63,18 @@ #include "UseTheForce/ForceFieldCreator.hpp" #include "UseTheForce/SHAPES_FF.hpp" #include "UseTheForce/SC_FF.hpp" +#include "UseTheForce/CLAYFF.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/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/povrayformat.hpp" +//#include "openbabel/smilesformat.hpp" #include "openbabel/tinkerformat.hpp" #include "openbabel/xyzformat.hpp" @@ -92,6 +94,7 @@ 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")); + ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder("CLAY")); } void registerIntegrators() { @@ -102,6 +105,10 @@ 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("LANGEVINDYNAMICS")); + IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder("LD")); + } @@ -115,12 +122,12 @@ namespace oopse { } void registerOBFormats(){ - static OpenBabel::AmberPrepFormat amberFormatInstance; - static OpenBabel::FingerprintFormat fingerprintFormatInstance; + //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::PovrayFormat povaryFormatInstance; + //static OpenBabel::SMIFormat smilesFormatInstance; static OpenBabel::TinkerFormat tinkerFormatInstance; static OpenBabel::XYZFormat xyzFormatInstance; }