--- trunk/src/brains/Register.cpp 2006/04/25 02:09:01 945 +++ trunk/src/brains/Register.cpp 2006/09/01 19:16:02 1032 @@ -51,6 +51,7 @@ #include "integrators/NPTxyz.hpp" #include "integrators/NPAT.hpp" #include "integrators/NPrT.hpp" +#include "integrators/NgammaT.hpp" #include "integrators/LangevinDynamics.hpp" #include "minimizers/MinimizerFactory.hpp" @@ -68,13 +69,13 @@ #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" @@ -106,6 +107,8 @@ namespace oopse { 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")); @@ -122,12 +125,12 @@ 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; }