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

Comparing trunk/src/brains/Register.cpp (file contents):
Revision 1292 by chuckv, Fri Sep 12 20:51:22 2008 UTC vs.
Revision 1604 by jmichalk, Mon Aug 8 18:53:40 2011 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	<	#include "integrators/SMIPDynamics.hpp"
57	>	#if defined(HAVE_QHULL)
58	>	#include "integrators/LangevinHullDynamics.hpp"
59	>	#endif
60
61		#include "minimizers/MinimizerFactory.hpp"
62		#include "minimizers/MinimizerCreator.hpp"
#	Line 61 | Line 64
64		#include "minimizers/SDMinimizer.hpp"
65		#include "UseTheForce/DUFF.hpp"
66		#include "UseTheForce/EAM_FF.hpp"
67	+	#include "UseTheForce/EADM_FF.hpp"
68		#include "UseTheForce/ForceFieldFactory.hpp"
69		#include "UseTheForce/ForceFieldCreator.hpp"
70		#include "UseTheForce/SHAPES_FF.hpp"
#	Line 72 | Line 76
76		#include "lattice/LatticeCreator.hpp"
77		#include "lattice/FCCLattice.hpp"
78
79	<	namespace oopse {
79	>	namespace OpenMD {
80
81
82		void registerForceFields() {
#	Line 83 | Line 87 | namespace oopse {
87		ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder<DUFF>("LJ"));
88		//in theory, EAM can also be merged
89		ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder<EAM_FF>("EAM"));
90	+	ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder<EADM_FF>("EADM"));
91		//heck, that worked...  let's try merging SHAPES
92		ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder<SHAPES_FF>("SHAPES"));
93		//Well if EAM worked... then Sutton-Chen should work like a CHARMM(Hopefully not).
#	Line 100 | Line 105 | namespace oopse {
105		IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NPTi>("NPTI"));
106		IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NPTf>("NPTF"));
107		IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NPTxyz>("NPTXYZ"));
108	+	IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NPTsz>("NPTSZ"));
109		IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NPAT>("NPAT"));
110		IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NPrT>("NPRT"));
111		IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NPrT>("NPGT"));
#	Line 107 | Line 113 | namespace oopse {
113		IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NgammaT>("NGAMMAT"));
114		IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<LangevinDynamics>("LANGEVINDYNAMICS"));
115		IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<LangevinDynamics>("LD"));
116	<	IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<SMIPDynamics>("SMIPD"));
116	>	#if defined(HAVE_QHULL)
117	>	IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<LangevinHullDynamics>("LHULL"));
118	>	IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<LangevinHullDynamics>("LANGEVINHULL"));
119	>	IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<LangevinHullDynamics>("SMIPD"));
120	>	#endif
121		}
122
123		void registerMinimizers() {

Comparing trunk/src/brains/Register.cpp (property svn:keywords):
Revision 1292 by chuckv, Fri Sep 12 20:51:22 2008 UTC vs.
Revision 1604 by jmichalk, Mon Aug 8 18:53:40 2011 UTC

#	Line 0 | Line 1
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