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Comparing branches/development/src/brains/Register.cpp (file contents):
Revision 1465 by chuckv, Fri Jul 9 23:08:25 2010 UTC vs.
Revision 1725 by gezelter, Sat May 26 18:13:43 2012 UTC

# Line 36 | Line 36
36   * [1]  Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).            
37   * [2]  Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).          
38   * [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008).          
39 < * [4]  Vardeman & Gezelter, in progress (2009).                        
39 > * [4]  Kuang & Gezelter,  J. Chem. Phys. 133, 164101 (2010).
40 > * [5]  Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
41   */
42  
43   #include "brains/Register.hpp"
# Line 49 | Line 50
50   #include "integrators/NPTi.hpp"
51   #include "integrators/NPTf.hpp"
52   #include "integrators/NPTxyz.hpp"
53 + #include "integrators/NPTsz.hpp"
54   #include "integrators/NPAT.hpp"
55   #include "integrators/NPrT.hpp"
56   #include "integrators/NgammaT.hpp"
57   #include "integrators/LangevinDynamics.hpp"
58   #if defined(HAVE_QHULL)
59 < #include "integrators/SMIPDynamics.hpp"
59 > #include "integrators/LangevinHullDynamics.hpp"
60   #endif
61  
62   #include "minimizers/MinimizerFactory.hpp"
63   #include "minimizers/MinimizerCreator.hpp"
64   #include "minimizers/PRCG.hpp"
65   #include "minimizers/SDMinimizer.hpp"
64 – #include "UseTheForce/DUFF.hpp"
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"
66   #include "lattice/LatticeFactory.hpp"
67   #include "lattice/LatticeCreator.hpp"
68   #include "lattice/FCCLattice.hpp"
69  
70   namespace OpenMD {
71  
79 –
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"));
84 –    ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder<DUFF>("WATER"));
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 –    //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 –  
72    void registerIntegrators() {
73      IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NVE>("NVE"));
74      IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NVT>("NVT"));
# Line 110 | Line 83 | namespace OpenMD {
83      IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<LangevinDynamics>("LANGEVINDYNAMICS"));
84      IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<LangevinDynamics>("LD"));
85   #if defined(HAVE_QHULL)
86 <    IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<SMIPDynamics>("SMIPD"));
86 >    IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<LangevinHullDynamics>("LHULL"));
87 >    IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<LangevinHullDynamics>("LANGEVINHULL"));
88 >    IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<LangevinHullDynamics>("SMIPD"));
89   #endif
90    }
91  
# Line 124 | Line 99 | namespace OpenMD {
99    }
100  
101    void registerAll() {
127 –    registerForceFields();
102      registerIntegrators();
103      registerMinimizers();
104    }

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