--- trunk/src/brains/Register.cpp 2006/08/30 18:42:29 1024 +++ trunk/src/brains/Register.cpp 2007/07/09 21:03:53 1153 @@ -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" @@ -63,6 +64,7 @@ #include "UseTheForce/ForceFieldCreator.hpp" #include "UseTheForce/SHAPES_FF.hpp" #include "UseTheForce/SC_FF.hpp" +#include "UseTheForce/MnM_FF.hpp" #include "UseTheForce/CLAYFF.hpp" #include "lattice/LatticeFactory.hpp" #include "lattice/LatticeCreator.hpp" @@ -75,7 +77,7 @@ #include "openbabel/pdbformat.hpp" //#include "openbabel/povrayformat.hpp" //#include "openbabel/smilesformat.hpp" -#include "openbabel/tinkerformat.hpp" +//#include "openbabel/tinkerformat.hpp" #include "openbabel/xyzformat.hpp" @@ -94,6 +96,9 @@ 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")); } @@ -106,6 +111,8 @@ 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")); @@ -128,7 +135,7 @@ namespace oopse { static OpenBabel::PDBFormat pdbFormatInstance; //static OpenBabel::PovrayFormat povaryFormatInstance; //static OpenBabel::SMIFormat smilesFormatInstance; - static OpenBabel::TinkerFormat tinkerFormatInstance; + //static OpenBabel::TinkerFormat tinkerFormatInstance; static OpenBabel::XYZFormat xyzFormatInstance; }