--- trunk/src/brains/Register.cpp 2005/01/12 22:41:40 246 +++ trunk/src/brains/Register.cpp 2005/11/14 21:29:36 728 @@ -1,4 +1,4 @@ - /* +/* * Copyright (c) 2005 The University of Notre Dame. All Rights Reserved. * * The University of Notre Dame grants you ("Licensee") a @@ -49,45 +49,64 @@ #include "integrators/NPTi.hpp" #include "integrators/NPTf.hpp" #include "integrators/NPTxyz.hpp" +#include "integrators/NPAT.hpp" +#include "integrators/NPrT.hpp" + #include "minimizers/MinimizerFactory.hpp" #include "minimizers/MinimizerCreator.hpp" #include "minimizers/PRCG.hpp" #include "minimizers/SDMinimizer.hpp" #include "UseTheForce/DUFF.hpp" -#include "UseTheForce/EAM.hpp" +#include "UseTheForce/EAM_FF.hpp" #include "UseTheForce/ForceFieldFactory.hpp" #include "UseTheForce/ForceFieldCreator.hpp" +#include "UseTheForce/SHAPES_FF.hpp" +#include "UseTheForce/SC_FF.hpp" +#include "lattice/LatticeFactory.hpp" +#include "lattice/LatticeCreator.hpp" +#include "lattice/FCCLattice.hpp" namespace oopse { -void registerForceFields() { + void registerForceFields() { /** @todo move to a seperate initialization module */ //DUFF, WATER and LJ are merged into one force field ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder("DUFF")); ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder("WATER")); ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder("LJ")); //in theory, EAM can also be merged - ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder("EAM")); -} + ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder("EAM")); + //heck, that worked... let's try merging SHAPES + 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")); + } -void registerIntegrators() { + void registerIntegrators() { IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder("NVE")); IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder("NVT")); - IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder("NPTi")); - IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder("NPTf")); - IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder("NPTxyz")); -} + IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder("NPTI")); + IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder("NPTF")); + IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder("NPTXYZ")); + IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder("NPAT")); + IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder("NPRT")); -void registerMinimizers() { + } + + void registerMinimizers() { MinimizerFactory::getInstance()->registerMinimizer(new MinimizerBuilder("SD")); MinimizerFactory::getInstance()->registerMinimizer(new MinimizerBuilder("CG")); -} + } -void registerAll() { + void registerLattice(){ + LatticeFactory::getInstance()->registerLattice(new LatticeBuilder("FCC")); + } + + void registerAll() { registerForceFields(); registerIntegrators(); registerMinimizers(); -} + } }