# | Line 1 | Line 1 | |
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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 | |
# | Line 49 | Line 49 | |
49 | #include "integrators/NPTi.hpp" | |
50 | #include "integrators/NPTf.hpp" | |
51 | #include "integrators/NPTxyz.hpp" | |
52 | + | #include "integrators/NPAT.hpp" |
53 | + | #include "integrators/NPrT.hpp" |
54 | + | |
55 | #include "minimizers/MinimizerFactory.hpp" | |
56 | #include "minimizers/MinimizerCreator.hpp" | |
57 | #include "minimizers/PRCG.hpp" | |
# | Line 57 | Line 60 | |
60 | #include "UseTheForce/EAM_FF.hpp" | |
61 | #include "UseTheForce/ForceFieldFactory.hpp" | |
62 | #include "UseTheForce/ForceFieldCreator.hpp" | |
63 | + | #include "UseTheForce/SHAPES_FF.hpp" |
64 | + | #include "UseTheForce/SC_FF.hpp" |
65 | + | #include "lattice/LatticeFactory.hpp" |
66 | + | #include "lattice/LatticeCreator.hpp" |
67 | + | #include "lattice/FCCLattice.hpp" |
68 | ||
69 | namespace oopse { | |
70 | ||
71 | ||
72 | < | void registerForceFields() { |
72 | > | void registerForceFields() { |
73 | /** @todo move to a seperate initialization module */ | |
74 | //DUFF, WATER and LJ are merged into one force field | |
75 | ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder<DUFF>("DUFF")); | |
# | Line 69 | Line 77 | void registerForceFields() { | |
77 | ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder<DUFF>("LJ")); | |
78 | //in theory, EAM can also be merged | |
79 | ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder<EAM_FF>("EAM")); | |
80 | < | } |
80 | > | //heck, that worked... let's try merging SHAPES |
81 | > | ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder<SHAPES_FF>("SHAPES")); |
82 | > | //Well if EAM worked... then Sutton-Chen should work like a CHARMM(Hopefully not). |
83 | > | ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder<SC_FF>("SC")); |
84 | > | } |
85 | ||
86 | < | void registerIntegrators() { |
86 | > | void registerIntegrators() { |
87 | IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NVE>("NVE")); | |
88 | IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NVT>("NVT")); | |
89 | < | IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NPTi>("NPTi")); |
90 | < | IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NPTf>("NPTf")); |
91 | < | IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NPTxyz>("NPTxyz")); |
92 | < | } |
89 | > | IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NPTi>("NPTI")); |
90 | > | IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NPTf>("NPTF")); |
91 | > | IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NPTxyz>("NPTXYZ")); |
92 | > | IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NPAT>("NPAT")); |
93 | > | IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NPrT>("NPRT")); |
94 | ||
95 | < | void registerMinimizers() { |
95 | > | } |
96 | > | |
97 | > | void registerMinimizers() { |
98 | MinimizerFactory::getInstance()->registerMinimizer(new MinimizerBuilder<SDMinimizer>("SD")); | |
99 | MinimizerFactory::getInstance()->registerMinimizer(new MinimizerBuilder<PRCGMinimizer>("CG")); | |
100 | < | } |
100 | > | } |
101 | ||
102 | < | void registerAll() { |
102 | > | void registerLattice(){ |
103 | > | LatticeFactory::getInstance()->registerLattice(new LatticeBuilder<FCCLattice>("FCC")); |
104 | > | } |
105 | > | |
106 | > | void registerAll() { |
107 | registerForceFields(); | |
108 | registerIntegrators(); | |
109 | registerMinimizers(); | |
110 | < | } |
110 | > | } |
111 | ||
112 | } |
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