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, 24107 (2008).          
 * [4]  Vardeman & Gezelter, in progress (2009).                        
 */
 
#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/NgammaT.hpp"
#include "integrators/LangevinDynamics.hpp"
#if defined(HAVE_QHULL)
#include "integrators/LangevinHullDynamics.hpp"
#endif

#include "minimizers/MinimizerFactory.hpp"
#include "minimizers/MinimizerCreator.hpp"
#include "minimizers/PRCG.hpp"
#include "minimizers/SDMinimizer.hpp"
#include "UseTheForce/DUFF.hpp"
#include "UseTheForce/EAM_FF.hpp"
#include "UseTheForce/EADM_FF.hpp"
#include "UseTheForce/ForceFieldFactory.hpp"
#include "UseTheForce/ForceFieldCreator.hpp"
#include "UseTheForce/SHAPES_FF.hpp"
#include "UseTheForce/SC_FF.hpp"
#include "UseTheForce/MnM_FF.hpp"
#include "UseTheForce/CLAYFF.hpp"
#include "UseTheForce/Amber_FF.hpp"
#include "lattice/LatticeFactory.hpp"
#include "lattice/LatticeCreator.hpp"
#include "lattice/FCCLattice.hpp"

namespace OpenMD {


  void registerForceFields() {
    /** @todo move to a seperate initialization module */
    //DUFF, WATER and LJ are merged into one force field
    ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder<DUFF>("DUFF"));
    ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder<DUFF>("WATER"));
    ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder<DUFF>("LJ"));
    //in theory, EAM can also be merged
    ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder<EAM_FF>("EAM"));
    ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder<EADM_FF>("EADM"));
    //heck, that worked...  let's try merging SHAPES
    ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder<SHAPES_FF>("SHAPES"));
    //Well if EAM worked... then Sutton-Chen should work like a CHARMM(Hopefully not).
    ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder<SC_FF>("SC"));
    //Well if Sutton-Chen worked... then lets just mangle all of the forcefields together in MnM.
    //That sounds like a good idea right......
    ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder<MnM_FF>("MnM"));
    ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder<CLAYFF>("CLAY"));
    ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder<Amber_FF>("Amber"));
  }
  
  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<NPTsz>("NPTSZ"));
    IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NPAT>("NPAT"));
    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 registerMinimizers() {
    MinimizerFactory::getInstance()->registerMinimizer(new MinimizerBuilder<SDMinimizer>("SD"));
    MinimizerFactory::getInstance()->registerMinimizer(new MinimizerBuilder<PRCGMinimizer>("CG"));
  }

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

  void registerAll() {
    registerForceFields();
    registerIntegrators();
    registerMinimizers();
  }

}
Revision:	1604
Committed:	Mon Aug 8 18:53:40 2011 UTC (13 years, 8 months ago) by jmichalk
File size:	6942 byte(s)
Log Message:	This commit should allow EADM simulations to be run on the cluster. Main additions include EADM_FF.hpp/cpp as well as a system dipole correlation option in DynamicProps.
#	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			* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008).
39			* [4] Vardeman & Gezelter, in progress (2009).
40	gezelter	246	*/
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	gezelter	1519	#include "integrators/NPTsz.hpp"
53	tim	536	#include "integrators/NPAT.hpp"
54			#include "integrators/NPrT.hpp"
55	gezelter	1032	#include "integrators/NgammaT.hpp"
56	tim	895	#include "integrators/LangevinDynamics.hpp"
57	skuang	1297	#if defined(HAVE_QHULL)
58	kstocke1	1526	#include "integrators/LangevinHullDynamics.hpp"
59	skuang	1297	#endif
60	tim	536
61	gezelter	246	#include "minimizers/MinimizerFactory.hpp"
62			#include "minimizers/MinimizerCreator.hpp"
63			#include "minimizers/PRCG.hpp"
64			#include "minimizers/SDMinimizer.hpp"
65			#include "UseTheForce/DUFF.hpp"
66	gezelter	368	#include "UseTheForce/EAM_FF.hpp"
67	jmichalk	1604	#include "UseTheForce/EADM_FF.hpp"
68	gezelter	246	#include "UseTheForce/ForceFieldFactory.hpp"
69			#include "UseTheForce/ForceFieldCreator.hpp"
70	chrisfen	514	#include "UseTheForce/SHAPES_FF.hpp"
71	chuckv	728	#include "UseTheForce/SC_FF.hpp"
72	chuckv	1153	#include "UseTheForce/MnM_FF.hpp"
73	gezelter	788	#include "UseTheForce/CLAYFF.hpp"
74	gezelter	1269	#include "UseTheForce/Amber_FF.hpp"
75	tim	484	#include "lattice/LatticeFactory.hpp"
76			#include "lattice/LatticeCreator.hpp"
77	tim	487	#include "lattice/FCCLattice.hpp"
78	gezelter	246
79	gezelter	1390	namespace OpenMD {
80	gezelter	246
81
82	gezelter	507	void registerForceFields() {
83	gezelter	246	/** @todo move to a seperate initialization module */
84			//DUFF, WATER and LJ are merged into one force field
85			ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder<DUFF>("DUFF"));
86			ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder<DUFF>("WATER"));
87			ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder<DUFF>("LJ"));
88			//in theory, EAM can also be merged
89	gezelter	368	ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder<EAM_FF>("EAM"));
90	jmichalk	1604	ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder<EADM_FF>("EADM"));
91	chrisfen	514	//heck, that worked... let's try merging SHAPES
92			ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder<SHAPES_FF>("SHAPES"));
93	chuckv	728	//Well if EAM worked... then Sutton-Chen should work like a CHARMM(Hopefully not).
94			ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder<SC_FF>("SC"));
95	gezelter	1269	//Well if Sutton-Chen worked... then lets just mangle all of the forcefields together in MnM.
96			//That sounds like a good idea right......
97			ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder<MnM_FF>("MnM"));
98	gezelter	788	ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder<CLAYFF>("CLAY"));
99	gezelter	1269	ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder<Amber_FF>("Amber"));
100	gezelter	507	}
101	gezelter	1269
102	gezelter	507	void registerIntegrators() {
103	gezelter	246	IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NVE>("NVE"));
104			IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NVT>("NVT"));
105	chrisfen	705	IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NPTi>("NPTI"));
106			IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NPTf>("NPTF"));
107			IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NPTxyz>("NPTXYZ"));
108	gezelter	1519	IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NPTsz>("NPTSZ"));
109	tim	536	IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NPAT>("NPAT"));
110	chrisfen	705	IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NPrT>("NPRT"));
111	gezelter	945	IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NPrT>("NPGT"));
112	gezelter	1032	IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NgammaT>("NGT"));
113			IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NgammaT>("NGAMMAT"));
114	tim	895	IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<LangevinDynamics>("LANGEVINDYNAMICS"));
115	gezelter	945	IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<LangevinDynamics>("LD"));
116	skuang	1297	#if defined(HAVE_QHULL)
117	kstocke1	1526	IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<LangevinHullDynamics>("LHULL"));
118			IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<LangevinHullDynamics>("LANGEVINHULL"));
119	kstocke1	1557	IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<LangevinHullDynamics>("SMIPD"));
120	skuang	1297	#endif
121	gezelter	507	}
122	gezelter	246
123	gezelter	507	void registerMinimizers() {
124	gezelter	246	MinimizerFactory::getInstance()->registerMinimizer(new MinimizerBuilder<SDMinimizer>("SD"));
125			MinimizerFactory::getInstance()->registerMinimizer(new MinimizerBuilder<PRCGMinimizer>("CG"));
126	gezelter	507	}
127	gezelter	246
128	gezelter	507	void registerLattice(){
129	tim	484	LatticeFactory::getInstance()->registerLattice(new LatticeBuilder<FCCLattice>("FCC"));
130	gezelter	507	}
131	tim	484
132	gezelter	507	void registerAll() {
133	gezelter	246	registerForceFields();
134			registerIntegrators();
135			registerMinimizers();
136	gezelter	507	}
137	gezelter	246
138			}