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 "integrators/NgammaT.hpp"
#include "integrators/LangevinDynamics.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 "UseTheForce/MnM_FF.hpp"
#include "UseTheForce/CLAYFF.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"));
                //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"));
  }

  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"));
    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"));
    

  }

  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:	3319
Committed:	Wed Jan 23 03:45:33 2008 UTC (17 years, 3 months ago) by gezelter
File size:	6046 byte(s)
Log Message:	Removed older version of openbabel from our code. We now have a configure check to see if openbabel is installed and then we link to the stuff we need. Conversion to OOPSE's md format is handled by only one application (atom2md), so most of the work went on there. ElementsTable still needs some work to function in parallel.
#	User	Rev	Content
1	gezelter	2204	/*
2	gezelter	1930	* 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	2233	#include "integrators/NPAT.hpp"
53			#include "integrators/NPrT.hpp"
54	gezelter	2994	#include "integrators/NgammaT.hpp"
55	tim	2611	#include "integrators/LangevinDynamics.hpp"
56	tim	2233
57	gezelter	1930	#include "minimizers/MinimizerFactory.hpp"
58			#include "minimizers/MinimizerCreator.hpp"
59			#include "minimizers/PRCG.hpp"
60			#include "minimizers/SDMinimizer.hpp"
61			#include "UseTheForce/DUFF.hpp"
62	gezelter	2052	#include "UseTheForce/EAM_FF.hpp"
63	gezelter	1930	#include "UseTheForce/ForceFieldFactory.hpp"
64			#include "UseTheForce/ForceFieldCreator.hpp"
65	chrisfen	2211	#include "UseTheForce/SHAPES_FF.hpp"
66	chuckv	2427	#include "UseTheForce/SC_FF.hpp"
67	chuckv	3155	#include "UseTheForce/MnM_FF.hpp"
68	gezelter	2487	#include "UseTheForce/CLAYFF.hpp"
69	tim	2181	#include "lattice/LatticeFactory.hpp"
70			#include "lattice/LatticeCreator.hpp"
71	tim	2184	#include "lattice/FCCLattice.hpp"
72	gezelter	1930
73			namespace oopse {
74
75
76	gezelter	2204	void registerForceFields() {
77	gezelter	1930	/** @todo move to a seperate initialization module */
78			//DUFF, WATER and LJ are merged into one force field
79			ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder<DUFF>("DUFF"));
80			ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder<DUFF>("WATER"));
81			ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder<DUFF>("LJ"));
82			//in theory, EAM can also be merged
83	gezelter	2052	ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder<EAM_FF>("EAM"));
84	chrisfen	2211	//heck, that worked... let's try merging SHAPES
85			ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder<SHAPES_FF>("SHAPES"));
86	chuckv	2427	//Well if EAM worked... then Sutton-Chen should work like a CHARMM(Hopefully not).
87			ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder<SC_FF>("SC"));
88	chuckv	3155	//Well if Sutton-Chen worked... then lets just mangle all of the forcefields together in MnM.
89			//That sounds like a good idea right......
90			ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder<MnM_FF>("MnM"));
91	gezelter	2487	ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder<CLAYFF>("CLAY"));
92	gezelter	2204	}
93	gezelter	1930
94	gezelter	2204	void registerIntegrators() {
95	gezelter	1930	IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NVE>("NVE"));
96			IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NVT>("NVT"));
97	chrisfen	2404	IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NPTi>("NPTI"));
98			IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NPTf>("NPTF"));
99			IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NPTxyz>("NPTXYZ"));
100	tim	2233	IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NPAT>("NPAT"));
101	chrisfen	2404	IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NPrT>("NPRT"));
102	gezelter	2733	IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NPrT>("NPGT"));
103	gezelter	2994	IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NgammaT>("NGT"));
104			IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NgammaT>("NGAMMAT"));
105	tim	2611	IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<LangevinDynamics>("LANGEVINDYNAMICS"));
106	gezelter	2733	IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<LangevinDynamics>("LD"));
107	tim	2611
108	tim	2233
109	gezelter	2204	}
110	gezelter	1930
111	gezelter	2204	void registerMinimizers() {
112	gezelter	1930	MinimizerFactory::getInstance()->registerMinimizer(new MinimizerBuilder<SDMinimizer>("SD"));
113			MinimizerFactory::getInstance()->registerMinimizer(new MinimizerBuilder<PRCGMinimizer>("CG"));
114	gezelter	2204	}
115	gezelter	1930
116	gezelter	2204	void registerLattice(){
117	tim	2181	LatticeFactory::getInstance()->registerLattice(new LatticeBuilder<FCCLattice>("FCC"));
118	gezelter	2204	}
119	tim	2181
120	gezelter	2204	void registerAll() {
121	gezelter	1930	registerForceFields();
122			registerIntegrators();
123			registerMinimizers();
124	gezelter	2204	}
125	gezelter	1930
126			}