--- trunk/src/brains/Register.cpp 2006/03/13 22:42:40 895 +++ trunk/src/brains/Register.cpp 2006/08/30 18:42:29 1024 @@ -68,13 +68,13 @@ #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" @@ -105,7 +105,9 @@ 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")); } @@ -120,12 +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; }