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root/OpenMD/branches/development/src/brains/Register.cpp
Revision: 1210
Committed: Wed Jan 23 03:45:33 2008 UTC (17 years, 3 months ago) by gezelter
Original Path: trunk/src/brains/Register.cpp
File size: 6046 byte(s)
Log Message: 
Removed older version of openbabel from our code.  We now have a
configure check to see if openbabel is installed and then we link to
the stuff we need.  Conversion to OOPSE's md format is handled by only
one application (atom2md), so most of the work went on there.
ElementsTable still needs some work to function in parallel.

File Contents

# User Rev Content
1 gezelter 507 /*
2 gezelter 246 * Copyright (c) 2005 The University of Notre Dame. All Rights Reserved.
3     *
4     * The University of Notre Dame grants you ("Licensee") a
5     * non-exclusive, royalty free, license to use, modify and
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
19     * notice, this list of conditions and the following disclaimer.
20     *
21     * 3. Redistributions in binary form must reproduce the above copyright
22     * notice, this list of conditions and the following disclaimer in the
23     * documentation and/or other materials provided with the
24     * distribution.
25     *
26     * This software is provided "AS IS," without a warranty of any
27     * kind. All express or implied conditions, representations and
28     * warranties, including any implied warranty of merchantability,
29     * fitness for a particular purpose or non-infringement, are hereby
30     * excluded. The University of Notre Dame and its licensors shall not
31     * be liable for any damages suffered by licensee as a result of
32     * using, modifying or distributing the software or its
33     * derivatives. In no event will the University of Notre Dame or its
34     * licensors be liable for any lost revenue, profit or data, or for
35     * direct, indirect, special, consequential, incidental or punitive
36     * damages, however caused and regardless of the theory of liability,
37     * arising out of the use of or inability to use software, even if the
38     * University of Notre Dame has been advised of the possibility of
39     * such damages.
40     */
41    
42     #include "brains/Register.hpp"
43    
44     #include "integrators/IntegratorFactory.hpp"
45     #include "integrators/IntegratorCreator.hpp"
46     #include "integrators/Integrator.hpp"
47     #include "integrators/NVE.hpp"
48     #include "integrators/NVT.hpp"
49     #include "integrators/NPTi.hpp"
50     #include "integrators/NPTf.hpp"
51     #include "integrators/NPTxyz.hpp"
52 tim 536 #include "integrators/NPAT.hpp"
53     #include "integrators/NPrT.hpp"
54 gezelter 1032 #include "integrators/NgammaT.hpp"
55 tim 895 #include "integrators/LangevinDynamics.hpp"
56 tim 536
57 gezelter 246 #include "minimizers/MinimizerFactory.hpp"
58     #include "minimizers/MinimizerCreator.hpp"
59     #include "minimizers/PRCG.hpp"
60     #include "minimizers/SDMinimizer.hpp"
61     #include "UseTheForce/DUFF.hpp"
62 gezelter 368 #include "UseTheForce/EAM_FF.hpp"
63 gezelter 246 #include "UseTheForce/ForceFieldFactory.hpp"
64     #include "UseTheForce/ForceFieldCreator.hpp"
65 chrisfen 514 #include "UseTheForce/SHAPES_FF.hpp"
66 chuckv 728 #include "UseTheForce/SC_FF.hpp"
67 chuckv 1153 #include "UseTheForce/MnM_FF.hpp"
68 gezelter 788 #include "UseTheForce/CLAYFF.hpp"
69 tim 484 #include "lattice/LatticeFactory.hpp"
70     #include "lattice/LatticeCreator.hpp"
71 tim 487 #include "lattice/FCCLattice.hpp"
72 gezelter 246
73     namespace oopse {
74    
75    
76 gezelter 507 void registerForceFields() {
77 gezelter 246 /** @todo move to a seperate initialization module */
78     //DUFF, WATER and LJ are merged into one force field
79     ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder<DUFF>("DUFF"));
80     ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder<DUFF>("WATER"));
81     ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder<DUFF>("LJ"));
82     //in theory, EAM can also be merged
83 gezelter 368 ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder<EAM_FF>("EAM"));
84 chrisfen 514 //heck, that worked... let's try merging SHAPES
85     ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder<SHAPES_FF>("SHAPES"));
86 chuckv 728 //Well if EAM worked... then Sutton-Chen should work like a CHARMM(Hopefully not).
87     ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder<SC_FF>("SC"));
88 chuckv 1153 //Well if Sutton-Chen worked... then lets just mangle all of the forcefields together in MnM.
89     //That sounds like a good idea right......
90     ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder<MnM_FF>("MnM"));
91 gezelter 788 ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder<CLAYFF>("CLAY"));
92 gezelter 507 }
93 gezelter 246
94 gezelter 507 void registerIntegrators() {
95 gezelter 246 IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NVE>("NVE"));
96     IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NVT>("NVT"));
97 chrisfen 705 IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NPTi>("NPTI"));
98     IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NPTf>("NPTF"));
99     IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NPTxyz>("NPTXYZ"));
100 tim 536 IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NPAT>("NPAT"));
101 chrisfen 705 IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NPrT>("NPRT"));
102 gezelter 945 IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NPrT>("NPGT"));
103 gezelter 1032 IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NgammaT>("NGT"));
104     IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NgammaT>("NGAMMAT"));
105 tim 895 IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<LangevinDynamics>("LANGEVINDYNAMICS"));
106 gezelter 945 IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<LangevinDynamics>("LD"));
107 tim 895
108 tim 536
109 gezelter 507 }
110 gezelter 246
111 gezelter 507 void registerMinimizers() {
112 gezelter 246 MinimizerFactory::getInstance()->registerMinimizer(new MinimizerBuilder<SDMinimizer>("SD"));
113     MinimizerFactory::getInstance()->registerMinimizer(new MinimizerBuilder<PRCGMinimizer>("CG"));
114 gezelter 507 }
115 gezelter 246
116 gezelter 507 void registerLattice(){
117 tim 484 LatticeFactory::getInstance()->registerLattice(new LatticeBuilder<FCCLattice>("FCC"));
118 gezelter 507 }
119 tim 484
120 gezelter 507 void registerAll() {
121 gezelter 246 registerForceFields();
122     registerIntegrators();
123     registerMinimizers();
124 gezelter 507 }
125 gezelter 246
126     }

Properties

Name Value
svn:executable *