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Comparing trunk/src/brains/Register.cpp (file contents):
Revision 487 by tim, Tue Apr 12 22:33:50 2005 UTC vs.
Revision 1390 by gezelter, Wed Nov 25 20:02:06 2009 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 6 | Line 6
6   * redistribute this software in source and binary code form, provided
7   * that the following conditions are met:
8   *
9 < * 1. Acknowledgement of the program authors must be made in any
10 < *    publication of scientific results based in part on use of the
11 < *    program.  An acceptable form of acknowledgement is citation of
12 < *    the article in which the program was described (Matthew
13 < *    A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher
14 < *    J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented
15 < *    Parallel Simulation Engine for Molecular Dynamics,"
16 < *    J. Comput. Chem. 26, pp. 252-271 (2005))
17 < *
18 < * 2. Redistributions of source code must retain the above copyright
9 > * 1. Redistributions of source code must retain the above copyright
10   *    notice, this list of conditions and the following disclaimer.
11   *
12 < * 3. Redistributions in binary form must reproduce the above copyright
12 > * 2. Redistributions in binary form must reproduce the above copyright
13   *    notice, this list of conditions and the following disclaimer in the
14   *    documentation and/or other materials provided with the
15   *    distribution.
# Line 37 | Line 28
28   * arising out of the use of or inability to use software, even if the
29   * University of Notre Dame has been advised of the possibility of
30   * such damages.
31 + *
32 + * SUPPORT OPEN SCIENCE!  If you use OpenMD or its source code in your
33 + * research, please cite the appropriate papers when you publish your
34 + * work.  Good starting points are:
35 + *                                                                      
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).                        
40   */
41  
42   #include "brains/Register.hpp"
# 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/FCCLattice.hpp"
76  
77 < namespace oopse {
77 > namespace OpenMD {
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(){
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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