--- trunk/src/brains/Register.cpp 2006/09/01 19:16:02 1032 +++ trunk/src/brains/Register.cpp 2008/01/23 03:45:33 1210 @@ -64,22 +64,12 @@ #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" #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 { @@ -95,6 +85,9 @@ 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")); } @@ -124,17 +117,6 @@ 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();