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root/OpenMD/trunk/src/brains/Register.cpp

Comparing trunk/src/brains/Register.cpp (file contents):
Revision 484 by tim, Tue Apr 12 21:58:09 2005 UTC vs.
Revision 1519 by gezelter, Tue Oct 26 14:27:28 2010 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/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"
63		#include "minimizers/PRCG.hpp"
#	Line 57 | Line 66
66		#include "UseTheForce/EAM_FF.hpp"
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/Lattice.hpp"
76	>	#include "lattice/FCCLattice.hpp"
77
78	<	namespace oopse {
78	>	namespace OpenMD {
79
80
81	<	void registerForceFields() {
81	>	void registerForceFields() {
82		/** @todo move to a seperate initialization module */
83		//DUFF, WATER and LJ are merged into one force field
84		ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder<DUFF>("DUFF"));
#	Line 72 | Line 86 | void registerForceFields() {
86		ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder<DUFF>("LJ"));
87		//in theory, EAM can also be merged
88		ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder<EAM_FF>("EAM"));
89	<	}
90	<
91	<	void registerIntegrators() {
89	>	//heck, that worked...  let's try merging SHAPES
90	>	ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder<SHAPES_FF>("SHAPES"));
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	>
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"));
106	<	}
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	>	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() {
119	>	void registerMinimizers() {
120		MinimizerFactory::getInstance()->registerMinimizer(new MinimizerBuilder<SDMinimizer>("SD"));
121		MinimizerFactory::getInstance()->registerMinimizer(new MinimizerBuilder<PRCGMinimizer>("CG"));
122	<	}
122	>	}
123
124	<	void registerLattice(){
91	<	LatticeFactory::getInstance()->registerLattice(new LatticeBuilder<CubicLattice>("CUBIC"));
124	>	void registerLattice(){
125		LatticeFactory::getInstance()->registerLattice(new LatticeBuilder<FCCLattice>("FCC"));
126	<	}
126	>	}
127
128	<	void registerAll() {
128	>	void registerAll() {
129		registerForceFields();
130		registerIntegrators();
131		registerMinimizers();
132	<	}
132	>	}
133
134		}

Comparing trunk/src/brains/Register.cpp (property svn:keywords):
Revision 484 by tim, Tue Apr 12 21:58:09 2005 UTC vs.
Revision 1519 by gezelter, Tue Oct 26 14:27:28 2010 UTC

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