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. Acknowledgement of the program authors must be made in any
 *    publication of scientific results based in part on use of the
 *    program.  An acceptable form of acknowledgement is citation of
 *    the article in which the program was described (Matthew
 *    A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher
 *    J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented
 *    Parallel Simulation Engine for Molecular Dynamics,"
 *    J. Comput. Chem. 26, pp. 252-271 (2005))
 *
 * 2. Redistributions of source code must retain the above copyright
 *    notice, this list of conditions and the following disclaimer.
 *
 * 3. 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.
 */
 
#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/NPAT.hpp"
#include "integrators/NPrT.hpp"

#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/ForceFieldFactory.hpp"
#include "UseTheForce/ForceFieldCreator.hpp"
#include "UseTheForce/SHAPES_FF.hpp"
#include "UseTheForce/SC_FF.hpp"
#include "lattice/LatticeFactory.hpp"
#include "lattice/LatticeCreator.hpp"
#include "lattice/FCCLattice.hpp"

namespace oopse {


  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"));
    //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"));
  }

  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<NPrT>("NPRT"));

  }

  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:	728
Committed:	Mon Nov 14 21:29:36 2005 UTC (19 years, 11 months ago) by chuckv
File size:	5045 byte(s)
Log Message:	Sutton-Chen almost done. Just need to fix do_forces to use Sutton-Chen.
#	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
55	gezelter	246	#include "minimizers/MinimizerFactory.hpp"
56			#include "minimizers/MinimizerCreator.hpp"
57			#include "minimizers/PRCG.hpp"
58			#include "minimizers/SDMinimizer.hpp"
59			#include "UseTheForce/DUFF.hpp"
60	gezelter	368	#include "UseTheForce/EAM_FF.hpp"
61	gezelter	246	#include "UseTheForce/ForceFieldFactory.hpp"
62			#include "UseTheForce/ForceFieldCreator.hpp"
63	chrisfen	514	#include "UseTheForce/SHAPES_FF.hpp"
64	chuckv	728	#include "UseTheForce/SC_FF.hpp"
65	tim	484	#include "lattice/LatticeFactory.hpp"
66			#include "lattice/LatticeCreator.hpp"
67	tim	487	#include "lattice/FCCLattice.hpp"
68	gezelter	246
69			namespace oopse {
70
71
72	gezelter	507	void registerForceFields() {
73	gezelter	246	/** @todo move to a seperate initialization module */
74			//DUFF, WATER and LJ are merged into one force field
75			ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder<DUFF>("DUFF"));
76			ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder<DUFF>("WATER"));
77			ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder<DUFF>("LJ"));
78			//in theory, EAM can also be merged
79	gezelter	368	ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder<EAM_FF>("EAM"));
80	chrisfen	514	//heck, that worked... let's try merging SHAPES
81			ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder<SHAPES_FF>("SHAPES"));
82	chuckv	728	//Well if EAM worked... then Sutton-Chen should work like a CHARMM(Hopefully not).
83			ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder<SC_FF>("SC"));
84	gezelter	507	}
85	gezelter	246
86	gezelter	507	void registerIntegrators() {
87	gezelter	246	IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NVE>("NVE"));
88			IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NVT>("NVT"));
89	chrisfen	705	IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NPTi>("NPTI"));
90			IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NPTf>("NPTF"));
91			IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NPTxyz>("NPTXYZ"));
92	tim	536	IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NPAT>("NPAT"));
93	chrisfen	705	IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NPrT>("NPRT"));
94	tim	536
95	gezelter	507	}
96	gezelter	246
97	gezelter	507	void registerMinimizers() {
98	gezelter	246	MinimizerFactory::getInstance()->registerMinimizer(new MinimizerBuilder<SDMinimizer>("SD"));
99			MinimizerFactory::getInstance()->registerMinimizer(new MinimizerBuilder<PRCGMinimizer>("CG"));
100	gezelter	507	}
101	gezelter	246
102	gezelter	507	void registerLattice(){
103	tim	484	LatticeFactory::getInstance()->registerLattice(new LatticeBuilder<FCCLattice>("FCC"));
104	gezelter	507	}
105	tim	484
106	gezelter	507	void registerAll() {
107	gezelter	246	registerForceFields();
108			registerIntegrators();
109			registerMinimizers();
110	gezelter	507	}
111	gezelter	246
112			}