src/brains/Register.cpp

/*
 * Copyright (c) 2005 The University of Notre Dame. All Rights Reserved.
 *
 * The University of Notre Dame grants you ("Licensee") a
 * non-exclusive, royalty free, license to use, modify and
 * redistribute this software in source and binary code form, provided
 * that the following conditions are met:
 *
 * 1. Redistributions of source code must retain the above copyright
 *    notice, this list of conditions and the following disclaimer.
 *
 * 2. Redistributions in binary form must reproduce the above copyright
 *    notice, this list of conditions and the following disclaimer in the
 *    documentation and/or other materials provided with the
 *    distribution.
 *
 * This software is provided "AS IS," without a warranty of any
 * kind. All express or implied conditions, representations and
 * warranties, including any implied warranty of merchantability,
 * fitness for a particular purpose or non-infringement, are hereby
 * excluded.  The University of Notre Dame and its licensors shall not
 * be liable for any damages suffered by licensee as a result of
 * using, modifying or distributing the software or its
 * derivatives. In no event will the University of Notre Dame or its
 * licensors be liable for any lost revenue, profit or data, or for
 * direct, indirect, special, consequential, incidental or punitive
 * damages, however caused and regardless of the theory of liability,
 * arising out of the use of or inability to use software, even if the
 * University of Notre Dame has been advised of the possibility of
 * such damages.
 *
 * SUPPORT OPEN SCIENCE!  If you use OpenMD or its source code in your
 * research, please cite the appropriate papers when you publish your
 * work.  Good starting points are:
 *                                                                      
 * [1]  Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).             
 * [2]  Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).          
 * [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008).          
 * [4]  Kuang & Gezelter,  J. Chem. Phys. 133, 164101 (2010).
 * [5]  Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
 */
 
#include "brains/Register.hpp"

#include "integrators/IntegratorFactory.hpp"
#include "integrators/IntegratorCreator.hpp"
#include "integrators/Integrator.hpp"
#include "integrators/NVE.hpp"
#include "integrators/NVT.hpp"
#include "integrators/NPTi.hpp"
#include "integrators/NPTf.hpp"
#include "integrators/NPTxyz.hpp"
#include "integrators/NPTsz.hpp"
#include "integrators/NPAT.hpp"
#include "integrators/NPrT.hpp"
#include "integrators/NPA.hpp"
#include "integrators/NgammaT.hpp"
#include "integrators/LangevinDynamics.hpp"
#if defined(HAVE_QHULL)
#include "integrators/LangevinHullDynamics.hpp"
#endif

#include "optimization/OptimizationFactory.hpp"
#include "optimization/OptimizationCreator.hpp"
#include "optimization/Method.hpp"
#include "optimization/SteepestDescent.hpp"
#include "optimization/ConjugateGradient.hpp"
#include "optimization/BFGS.hpp"

#include "lattice/LatticeFactory.hpp"
#include "lattice/LatticeCreator.hpp"
#include "lattice/FCCLattice.hpp"

using namespace QuantLib;
namespace OpenMD {

  void registerIntegrators() {
    IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NVE>("NVE"));
    IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NVT>("NVT"));
    IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NPTi>("NPTI"));
    IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NPTf>("NPTF"));
    IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NPTxyz>("NPTXYZ"));
    IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NPAT>("NPAT"));
    IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NPA>("NPA"));
    IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NPrT>("NPRT"));
    IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NPrT>("NPGT"));
    IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NgammaT>("NGT"));
    IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NgammaT>("NGAMMAT"));
    IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<LangevinDynamics>("LANGEVINDYNAMICS"));
    IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<LangevinDynamics>("LD"));
#if defined(HAVE_QHULL)
    IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<LangevinHullDynamics>("LHULL"));
    IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<LangevinHullDynamics>("LANGEVINHULL"));
    IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<LangevinHullDynamics>("SMIPD"));
#endif
  }

  void registerOptimizers() {
    OptimizationFactory::getInstance()->registerOptimization(new OptimizationBuilder<QuantLib::SteepestDescent>("SD"));
    OptimizationFactory::getInstance()->registerOptimization(new OptimizationBuilder<QuantLib::ConjugateGradient>("CG"));
    OptimizationFactory::getInstance()->registerOptimization(new OptimizationBuilder<QuantLib::BFGS>("BFGS"));
  }

  void registerLattice(){
    LatticeFactory::getInstance()->registerLattice(new LatticeBuilder<FCCLattice>("FCC"));
  }

  void registerAll() {
    registerIntegrators();
    registerOptimizers();
  }

}
Revision:	2011
Committed:	Wed Aug 6 19:27:37 2014 UTC (10 years, 8 months ago) by gezelter
File size:	5481 byte(s)
Log Message:	Added NPA integrator
#	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	gezelter	1390	* 1. Redistributions of source code must retain the above copyright
10	gezelter	246	* notice, this list of conditions and the following disclaimer.
11			*
12	gezelter	1390	* 2. Redistributions in binary form must reproduce the above copyright
13	gezelter	246	* notice, this list of conditions and the following disclaimer in the
14			* documentation and/or other materials provided with the
15			* distribution.
16			*
17			* This software is provided "AS IS," without a warranty of any
18			* kind. All express or implied conditions, representations and
19			* warranties, including any implied warranty of merchantability,
20			* fitness for a particular purpose or non-infringement, are hereby
21			* excluded. The University of Notre Dame and its licensors shall not
22			* be liable for any damages suffered by licensee as a result of
23			* using, modifying or distributing the software or its
24			* derivatives. In no event will the University of Notre Dame or its
25			* licensors be liable for any lost revenue, profit or data, or for
26			* direct, indirect, special, consequential, incidental or punitive
27			* damages, however caused and regardless of the theory of liability,
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	gezelter	1390	*
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	gezelter	1879	* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008).
39	gezelter	1782	* [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010).
40			* [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
41	gezelter	246	*/
42
43			#include "brains/Register.hpp"
44
45			#include "integrators/IntegratorFactory.hpp"
46			#include "integrators/IntegratorCreator.hpp"
47			#include "integrators/Integrator.hpp"
48			#include "integrators/NVE.hpp"
49			#include "integrators/NVT.hpp"
50			#include "integrators/NPTi.hpp"
51			#include "integrators/NPTf.hpp"
52			#include "integrators/NPTxyz.hpp"
53	gezelter	1519	#include "integrators/NPTsz.hpp"
54	tim	536	#include "integrators/NPAT.hpp"
55			#include "integrators/NPrT.hpp"
56	gezelter	2011	#include "integrators/NPA.hpp"
57	gezelter	1032	#include "integrators/NgammaT.hpp"
58	tim	895	#include "integrators/LangevinDynamics.hpp"
59	skuang	1297	#if defined(HAVE_QHULL)
60	kstocke1	1526	#include "integrators/LangevinHullDynamics.hpp"
61	skuang	1297	#endif
62	tim	536
63	gezelter	1782	#include "optimization/OptimizationFactory.hpp"
64			#include "optimization/OptimizationCreator.hpp"
65			#include "optimization/Method.hpp"
66			#include "optimization/SteepestDescent.hpp"
67			#include "optimization/ConjugateGradient.hpp"
68			#include "optimization/BFGS.hpp"
69
70	tim	484	#include "lattice/LatticeFactory.hpp"
71			#include "lattice/LatticeCreator.hpp"
72	tim	487	#include "lattice/FCCLattice.hpp"
73	gezelter	246
74	gezelter	1782	using namespace QuantLib;
75	gezelter	1390	namespace OpenMD {
76	gezelter	246
77	gezelter	507	void registerIntegrators() {
78	gezelter	246	IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NVE>("NVE"));
79			IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NVT>("NVT"));
80	chrisfen	705	IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NPTi>("NPTI"));
81			IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NPTf>("NPTF"));
82			IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NPTxyz>("NPTXYZ"));
83	tim	536	IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NPAT>("NPAT"));
84	gezelter	2011	IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NPA>("NPA"));
85	chrisfen	705	IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NPrT>("NPRT"));
86	gezelter	945	IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NPrT>("NPGT"));
87	gezelter	1032	IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NgammaT>("NGT"));
88			IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NgammaT>("NGAMMAT"));
89	tim	895	IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<LangevinDynamics>("LANGEVINDYNAMICS"));
90	gezelter	945	IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<LangevinDynamics>("LD"));
91	skuang	1297	#if defined(HAVE_QHULL)
92	kstocke1	1526	IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<LangevinHullDynamics>("LHULL"));
93			IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<LangevinHullDynamics>("LANGEVINHULL"));
94	kstocke1	1557	IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<LangevinHullDynamics>("SMIPD"));
95	skuang	1297	#endif
96	gezelter	507	}
97	gezelter	246
98	gezelter	1782	void registerOptimizers() {
99			OptimizationFactory::getInstance()->registerOptimization(new OptimizationBuilder<QuantLib::SteepestDescent>("SD"));
100			OptimizationFactory::getInstance()->registerOptimization(new OptimizationBuilder<QuantLib::ConjugateGradient>("CG"));
101			OptimizationFactory::getInstance()->registerOptimization(new OptimizationBuilder<QuantLib::BFGS>("BFGS"));
102	gezelter	507	}
103	gezelter	246
104	gezelter	507	void registerLattice(){
105	tim	484	LatticeFactory::getInstance()->registerLattice(new LatticeBuilder<FCCLattice>("FCC"));
106	gezelter	507	}
107	tim	484
108	gezelter	507	void registerAll() {
109	gezelter	246	registerIntegrators();
110	gezelter	1782	registerOptimizers();
111	gezelter	507	}
112	gezelter	246
113			}