| 1 | < | /* | 
| 1 | > | /* | 
| 2 |  | * Copyright (c) 2005 The University of Notre Dame. All Rights Reserved. | 
| 3 |  | * | 
| 4 |  | * The University of Notre Dame grants you ("Licensee") a | 
| 57 |  | #include "UseTheForce/EAM_FF.hpp" | 
| 58 |  | #include "UseTheForce/ForceFieldFactory.hpp" | 
| 59 |  | #include "UseTheForce/ForceFieldCreator.hpp" | 
| 60 | + | #include "UseTheForce/SHAPES_FF.hpp" | 
| 61 |  | #include "lattice/LatticeFactory.hpp" | 
| 62 |  | #include "lattice/LatticeCreator.hpp" | 
| 63 |  | #include "lattice/FCCLattice.hpp" | 
| 65 |  | namespace oopse { | 
| 66 |  |  | 
| 67 |  |  | 
| 68 | < | void registerForceFields() { | 
| 68 | > | void registerForceFields() { | 
| 69 |  | /** @todo move to a seperate initialization module */ | 
| 70 |  | //DUFF, WATER and LJ are merged into one force field | 
| 71 |  | ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder<DUFF>("DUFF")); | 
| 73 |  | ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder<DUFF>("LJ")); | 
| 74 |  | //in theory, EAM can also be merged | 
| 75 |  | ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder<EAM_FF>("EAM")); | 
| 76 | < | } | 
| 76 | > | //heck, that worked...  let's try merging SHAPES | 
| 77 | > | ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder<SHAPES_FF>("SHAPES")); | 
| 78 |  |  | 
| 79 | < | void registerIntegrators() { | 
| 79 | > | } | 
| 80 | > |  | 
| 81 | > | void registerIntegrators() { | 
| 82 |  | IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NVE>("NVE")); | 
| 83 |  | IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NVT>("NVT")); | 
| 84 |  | IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NPTi>("NPTi")); | 
| 85 |  | IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NPTf>("NPTf")); | 
| 86 |  | IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NPTxyz>("NPTxyz")); | 
| 87 | < | } | 
| 87 | > | } | 
| 88 |  |  | 
| 89 | < | void registerMinimizers() { | 
| 89 | > | void registerMinimizers() { | 
| 90 |  | MinimizerFactory::getInstance()->registerMinimizer(new MinimizerBuilder<SDMinimizer>("SD")); | 
| 91 |  | MinimizerFactory::getInstance()->registerMinimizer(new MinimizerBuilder<PRCGMinimizer>("CG")); | 
| 92 | < | } | 
| 92 | > | } | 
| 93 |  |  | 
| 94 | < | void registerLattice(){ | 
| 94 | > | void registerLattice(){ | 
| 95 |  | LatticeFactory::getInstance()->registerLattice(new LatticeBuilder<FCCLattice>("FCC")); | 
| 96 | < | } | 
| 96 | > | } | 
| 97 |  |  | 
| 98 | < | void registerAll() { | 
| 98 | > | void registerAll() { | 
| 99 |  | registerForceFields(); | 
| 100 |  | registerIntegrators(); | 
| 101 |  | registerMinimizers(); | 
| 102 | < | } | 
| 102 | > | } | 
| 103 |  |  | 
| 104 |  | } |