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root/OpenMD/branches/development/src/brains/Register.cpp
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Comparing trunk/src/brains/Register.cpp (file contents):
Revision 484 by tim, Tue Apr 12 21:58:09 2005 UTC vs.
Revision 1297 by skuang, Fri Sep 26 18:54:04 2008 UTC

# Line 1 | Line 1
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 + #if defined(HAVE_QHULL)
57 + #include "integrators/SMIPDynamics.hpp"
58 + #endif
59 +
60   #include "minimizers/MinimizerFactory.hpp"
61   #include "minimizers/MinimizerCreator.hpp"
62   #include "minimizers/PRCG.hpp"
# Line 57 | Line 65
65   #include "UseTheForce/EAM_FF.hpp"
66   #include "UseTheForce/ForceFieldFactory.hpp"
67   #include "UseTheForce/ForceFieldCreator.hpp"
68 + #include "UseTheForce/SHAPES_FF.hpp"
69 + #include "UseTheForce/SC_FF.hpp"
70 + #include "UseTheForce/MnM_FF.hpp"
71 + #include "UseTheForce/CLAYFF.hpp"
72 + #include "UseTheForce/Amber_FF.hpp"
73   #include "lattice/LatticeFactory.hpp"
74   #include "lattice/LatticeCreator.hpp"
75 < #include "lattice/Lattice.hpp"
75 > #include "lattice/FCCLattice.hpp"
76  
77   namespace oopse {
78  
79  
80 < void registerForceFields() {
80 >  void registerForceFields() {
81      /** @todo move to a seperate initialization module */
82      //DUFF, WATER and LJ are merged into one force field
83      ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder<DUFF>("DUFF"));
# Line 72 | Line 85 | void registerForceFields() {
85      ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder<DUFF>("LJ"));
86      //in theory, EAM can also be merged
87      ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder<EAM_FF>("EAM"));
88 < }
89 <
90 < void registerIntegrators() {
88 >    //heck, that worked...  let's try merging SHAPES
89 >    ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder<SHAPES_FF>("SHAPES"));
90 >    //Well if EAM worked... then Sutton-Chen should work like a CHARMM(Hopefully not).
91 >    ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder<SC_FF>("SC"));
92 >    //Well if Sutton-Chen worked... then lets just mangle all of the forcefields together in MnM.
93 >    //That sounds like a good idea right......
94 >    ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder<MnM_FF>("MnM"));
95 >    ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder<CLAYFF>("CLAY"));
96 >    ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder<Amber_FF>("Amber"));
97 >  }
98 >  
99 >  void registerIntegrators() {
100      IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NVE>("NVE"));
101      IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NVT>("NVT"));
102 <    IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NPTi>("NPTi"));
103 <    IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NPTf>("NPTf"));
104 <    IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NPTxyz>("NPTxyz"));
105 < }
102 >    IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NPTi>("NPTI"));
103 >    IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NPTf>("NPTF"));
104 >    IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NPTxyz>("NPTXYZ"));
105 >    IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NPAT>("NPAT"));
106 >    IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NPrT>("NPRT"));
107 >    IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NPrT>("NPGT"));
108 >    IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NgammaT>("NGT"));
109 >    IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NgammaT>("NGAMMAT"));
110 >    IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<LangevinDynamics>("LANGEVINDYNAMICS"));
111 >    IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<LangevinDynamics>("LD"));
112 > #if defined(HAVE_QHULL)
113 >    IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<SMIPDynamics>("SMIPD"));
114 > #endif
115 >  }
116  
117 < void registerMinimizers() {
117 >  void registerMinimizers() {
118      MinimizerFactory::getInstance()->registerMinimizer(new MinimizerBuilder<SDMinimizer>("SD"));
119      MinimizerFactory::getInstance()->registerMinimizer(new MinimizerBuilder<PRCGMinimizer>("CG"));
120 < }
120 >  }
121  
122 < void registerLattice(){
91 <    LatticeFactory::getInstance()->registerLattice(new LatticeBuilder<CubicLattice>("CUBIC"));
122 >  void registerLattice(){
123      LatticeFactory::getInstance()->registerLattice(new LatticeBuilder<FCCLattice>("FCC"));
124 < }
124 >  }
125  
126 < void registerAll() {
126 >  void registerAll() {
127      registerForceFields();
128      registerIntegrators();
129      registerMinimizers();
130 < }
130 >  }
131  
132   }

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