# | 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 | + | #include "integrators/NgammaT.hpp" |
55 | + | #include "integrators/LangevinDynamics.hpp" |
56 | + | |
57 | #include "minimizers/MinimizerFactory.hpp" | |
58 | #include "minimizers/MinimizerCreator.hpp" | |
59 | #include "minimizers/PRCG.hpp" | |
# | Line 57 | Line 62 | |
62 | #include "UseTheForce/EAM_FF.hpp" | |
63 | #include "UseTheForce/ForceFieldFactory.hpp" | |
64 | #include "UseTheForce/ForceFieldCreator.hpp" | |
65 | + | #include "UseTheForce/SHAPES_FF.hpp" |
66 | + | #include "UseTheForce/SC_FF.hpp" |
67 | + | #include "UseTheForce/MnM_FF.hpp" |
68 | + | #include "UseTheForce/CLAYFF.hpp" |
69 | + | #include "UseTheForce/Amber_FF.hpp" |
70 | #include "lattice/LatticeFactory.hpp" | |
71 | #include "lattice/LatticeCreator.hpp" | |
72 | #include "lattice/FCCLattice.hpp" | |
# | Line 64 | Line 74 | namespace oopse { | |
74 | namespace oopse { | |
75 | ||
76 | ||
77 | < | void registerForceFields() { |
77 | > | void registerForceFields() { |
78 | /** @todo move to a seperate initialization module */ | |
79 | //DUFF, WATER and LJ are merged into one force field | |
80 | ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder<DUFF>("DUFF")); | |
# | Line 72 | Line 82 | void registerForceFields() { | |
82 | ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder<DUFF>("LJ")); | |
83 | //in theory, EAM can also be merged | |
84 | ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder<EAM_FF>("EAM")); | |
85 | < | } |
86 | < | |
87 | < | void registerIntegrators() { |
85 | > | //heck, that worked... let's try merging SHAPES |
86 | > | ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder<SHAPES_FF>("SHAPES")); |
87 | > | //Well if EAM worked... then Sutton-Chen should work like a CHARMM(Hopefully not). |
88 | > | ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder<SC_FF>("SC")); |
89 | > | //Well if Sutton-Chen worked... then lets just mangle all of the forcefields together in MnM. |
90 | > | //That sounds like a good idea right...... |
91 | > | ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder<MnM_FF>("MnM")); |
92 | > | ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder<CLAYFF>("CLAY")); |
93 | > | ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder<Amber_FF>("Amber")); |
94 | > | } |
95 | > | |
96 | > | void registerIntegrators() { |
97 | IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NVE>("NVE")); | |
98 | IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NVT>("NVT")); | |
99 | < | IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NPTi>("NPTi")); |
100 | < | IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NPTf>("NPTf")); |
101 | < | IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NPTxyz>("NPTxyz")); |
102 | < | } |
99 | > | IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NPTi>("NPTI")); |
100 | > | IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NPTf>("NPTF")); |
101 | > | IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NPTxyz>("NPTXYZ")); |
102 | > | IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NPAT>("NPAT")); |
103 | > | IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NPrT>("NPRT")); |
104 | > | IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NPrT>("NPGT")); |
105 | > | IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NgammaT>("NGT")); |
106 | > | IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NgammaT>("NGAMMAT")); |
107 | > | IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<LangevinDynamics>("LANGEVINDYNAMICS")); |
108 | > | IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<LangevinDynamics>("LD")); |
109 | > | |
110 | ||
111 | < | void registerMinimizers() { |
111 | > | } |
112 | > | |
113 | > | void registerMinimizers() { |
114 | MinimizerFactory::getInstance()->registerMinimizer(new MinimizerBuilder<SDMinimizer>("SD")); | |
115 | MinimizerFactory::getInstance()->registerMinimizer(new MinimizerBuilder<PRCGMinimizer>("CG")); | |
116 | < | } |
116 | > | } |
117 | ||
118 | < | void registerLattice(){ |
118 | > | void registerLattice(){ |
119 | LatticeFactory::getInstance()->registerLattice(new LatticeBuilder<FCCLattice>("FCC")); | |
120 | < | } |
120 | > | } |
121 | ||
122 | < | void registerAll() { |
122 | > | void registerAll() { |
123 | registerForceFields(); | |
124 | registerIntegrators(); | |
125 | registerMinimizers(); | |
126 | < | } |
126 | > | } |
127 | ||
128 | } |
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