ViewVC Help
View File | Revision Log | Show Annotations | View Changeset | Root Listing
root/OpenMD/trunk/src/brains/Register.cpp
(Generate patch)

Comparing trunk/src/brains/Register.cpp (file contents):
Revision 536 by tim, Thu May 19 04:28:26 2005 UTC vs.
Revision 1519 by gezelter, Tue Oct 26 14:27:28 2010 UTC

# 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/NPTsz.hpp"
53   #include "integrators/NPAT.hpp"
54   #include "integrators/NPrT.hpp"
55 + #include "integrators/NgammaT.hpp"
56 + #include "integrators/LangevinDynamics.hpp"
57 + #if defined(HAVE_QHULL)
58 + #include "integrators/SMIPDynamics.hpp"
59 + #endif
60  
61   #include "minimizers/MinimizerFactory.hpp"
62   #include "minimizers/MinimizerCreator.hpp"
# Line 61 | Line 67
67   #include "UseTheForce/ForceFieldFactory.hpp"
68   #include "UseTheForce/ForceFieldCreator.hpp"
69   #include "UseTheForce/SHAPES_FF.hpp"
70 + #include "UseTheForce/SC_FF.hpp"
71 + #include "UseTheForce/MnM_FF.hpp"
72 + #include "UseTheForce/CLAYFF.hpp"
73 + #include "UseTheForce/Amber_FF.hpp"
74   #include "lattice/LatticeFactory.hpp"
75   #include "lattice/LatticeCreator.hpp"
76   #include "lattice/FCCLattice.hpp"
77  
78 < namespace oopse {
78 > namespace OpenMD {
79  
80  
81    void registerForceFields() {
# Line 78 | Line 88 | namespace oopse {
88      ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder<EAM_FF>("EAM"));
89      //heck, that worked...  let's try merging SHAPES
90      ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder<SHAPES_FF>("SHAPES"));
91 <
91 >    //Well if EAM worked... then Sutton-Chen should work like a CHARMM(Hopefully not).
92 >    ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder<SC_FF>("SC"));
93 >    //Well if Sutton-Chen worked... then lets just mangle all of the forcefields together in MnM.
94 >    //That sounds like a good idea right......
95 >    ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder<MnM_FF>("MnM"));
96 >    ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder<CLAYFF>("CLAY"));
97 >    ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder<Amber_FF>("Amber"));
98    }
99 <
99 >  
100    void registerIntegrators() {
101      IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NVE>("NVE"));
102      IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NVT>("NVT"));
103 <    IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NPTi>("NPTi"));
104 <    IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NPTf>("NPTf"));
105 <    IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NPTxyz>("NPTxyz"));
103 >    IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NPTi>("NPTI"));
104 >    IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NPTf>("NPTF"));
105 >    IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NPTxyz>("NPTXYZ"));
106 >    IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NPTsz>("NPTSZ"));
107      IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NPAT>("NPAT"));
108 <    IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NPrT>("NPrT"));
109 <
108 >    IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NPrT>("NPRT"));
109 >    IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NPrT>("NPGT"));
110 >    IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NgammaT>("NGT"));
111 >    IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NgammaT>("NGAMMAT"));
112 >    IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<LangevinDynamics>("LANGEVINDYNAMICS"));
113 >    IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<LangevinDynamics>("LD"));
114 > #if defined(HAVE_QHULL)
115 >    IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<SMIPDynamics>("SMIPD"));
116 > #endif
117    }
118  
119    void registerMinimizers() {

Comparing trunk/src/brains/Register.cpp (property svn:keywords):
Revision 536 by tim, Thu May 19 04:28:26 2005 UTC vs.
Revision 1519 by gezelter, Tue Oct 26 14:27:28 2010 UTC

# Line 0 | Line 1
1 + Author Id Revision Date

Diff Legend

– Removed lines
+ Added lines
< Changed lines
> Changed lines