--- trunk/src/brains/Register.cpp 2005/04/12 22:33:50 487 +++ trunk/src/brains/Register.cpp 2005/05/19 04:28:26 536 @@ -1,4 +1,4 @@ - /* +/* * Copyright (c) 2005 The University of Notre Dame. All Rights Reserved. * * The University of Notre Dame grants you ("Licensee") a @@ -49,6 +49,9 @@ #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" @@ -57,6 +60,7 @@ #include "UseTheForce/EAM_FF.hpp" #include "UseTheForce/ForceFieldFactory.hpp" #include "UseTheForce/ForceFieldCreator.hpp" +#include "UseTheForce/SHAPES_FF.hpp" #include "lattice/LatticeFactory.hpp" #include "lattice/LatticeCreator.hpp" #include "lattice/FCCLattice.hpp" @@ -64,7 +68,7 @@ namespace oopse { 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")); @@ -72,29 +76,35 @@ void registerForceFields() { ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder("LJ")); //in theory, EAM can also be merged ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder("EAM")); -} + //heck, that worked... let's try merging SHAPES + ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder("SHAPES")); -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("NPAT")); + IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder("NPrT")); -void registerMinimizers() { + } + + void registerMinimizers() { MinimizerFactory::getInstance()->registerMinimizer(new MinimizerBuilder("SD")); MinimizerFactory::getInstance()->registerMinimizer(new MinimizerBuilder("CG")); -} + } -void registerLattice(){ + void registerLattice(){ LatticeFactory::getInstance()->registerLattice(new LatticeBuilder("FCC")); -} + } -void registerAll() { + void registerAll() { registerForceFields(); registerIntegrators(); registerMinimizers(); -} + } }