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

//#include "openbabel/amberformat.hpp"
//#include "openbabel/fingerprintformat.hpp"
//#include "openbabel/gromos96format.hpp"
#include "openbabel/oopseformat.hpp"
#include "openbabel/pdbformat.hpp"
//#include "openbabel/povrayformat.hpp"
//#include "openbabel/smilesformat.hpp"
//#include "openbabel/tinkerformat.hpp"
#include "openbabel/xyzformat.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"));
    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 registerOBFormats(){
    //static OpenBabel::AmberPrepFormat amberFormatInstance;
    //static OpenBabel::FingerprintFormat fingerprintFormatInstance;
    static OpenBabel::OOPSEFormat oopseFormatInstance;    
    static OpenBabel::PDBFormat pdbFormatInstance;
    //static OpenBabel::PovrayFormat povaryFormatInstance;
    //static OpenBabel::SMIFormat smilesFormatInstance;
    //static OpenBabel::TinkerFormat tinkerFormatInstance;
    static OpenBabel::XYZFormat xyzFormatInstance;    
  }
  
  void registerAll() {
    registerForceFields();
    registerIntegrators();
    registerMinimizers();
  }

}
Revision:	3060
Committed:	Fri Oct 20 15:40:46 2006 UTC (17 years, 11 months ago) by gezelter
File size:	6636 byte(s)
Log Message:	fixes for open babel
#	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	gezelter	2487	#include "UseTheForce/CLAYFF.hpp"
68	tim	2181	#include "lattice/LatticeFactory.hpp"
69			#include "lattice/LatticeCreator.hpp"
70	tim	2184	#include "lattice/FCCLattice.hpp"
71	gezelter	1930
72	tim	2982	//#include "openbabel/amberformat.hpp"
73			//#include "openbabel/fingerprintformat.hpp"
74			//#include "openbabel/gromos96format.hpp"
75	tim	2443	#include "openbabel/oopseformat.hpp"
76			#include "openbabel/pdbformat.hpp"
77	tim	2982	//#include "openbabel/povrayformat.hpp"
78			//#include "openbabel/smilesformat.hpp"
79	gezelter	3060	//#include "openbabel/tinkerformat.hpp"
80	tim	2443	#include "openbabel/xyzformat.hpp"
81
82
83	gezelter	1930	namespace oopse {
84
85
86	gezelter	2204	void registerForceFields() {
87	gezelter	1930	/** @todo move to a seperate initialization module */
88			//DUFF, WATER and LJ are merged into one force field
89			ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder<DUFF>("DUFF"));
90			ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder<DUFF>("WATER"));
91			ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder<DUFF>("LJ"));
92			//in theory, EAM can also be merged
93	gezelter	2052	ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder<EAM_FF>("EAM"));
94	chrisfen	2211	//heck, that worked... let's try merging SHAPES
95			ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder<SHAPES_FF>("SHAPES"));
96	chuckv	2427	//Well if EAM worked... then Sutton-Chen should work like a CHARMM(Hopefully not).
97			ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder<SC_FF>("SC"));
98	gezelter	2487	ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder<CLAYFF>("CLAY"));
99	gezelter	2204	}
100	gezelter	1930
101	gezelter	2204	void registerIntegrators() {
102	gezelter	1930	IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NVE>("NVE"));
103			IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NVT>("NVT"));
104	chrisfen	2404	IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NPTi>("NPTI"));
105			IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NPTf>("NPTF"));
106			IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NPTxyz>("NPTXYZ"));
107	tim	2233	IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NPAT>("NPAT"));
108	chrisfen	2404	IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NPrT>("NPRT"));
109	gezelter	2733	IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NPrT>("NPGT"));
110	gezelter	2994	IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NgammaT>("NGT"));
111			IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NgammaT>("NGAMMAT"));
112	tim	2611	IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<LangevinDynamics>("LANGEVINDYNAMICS"));
113	gezelter	2733	IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<LangevinDynamics>("LD"));
114	tim	2611
115	tim	2233
116	gezelter	2204	}
117	gezelter	1930
118	gezelter	2204	void registerMinimizers() {
119	gezelter	1930	MinimizerFactory::getInstance()->registerMinimizer(new MinimizerBuilder<SDMinimizer>("SD"));
120			MinimizerFactory::getInstance()->registerMinimizer(new MinimizerBuilder<PRCGMinimizer>("CG"));
121	gezelter	2204	}
122	gezelter	1930
123	gezelter	2204	void registerLattice(){
124	tim	2181	LatticeFactory::getInstance()->registerLattice(new LatticeBuilder<FCCLattice>("FCC"));
125	gezelter	2204	}
126	tim	2181
127	tim	2443	void registerOBFormats(){
128	tim	2982	//static OpenBabel::AmberPrepFormat amberFormatInstance;
129			//static OpenBabel::FingerprintFormat fingerprintFormatInstance;
130	tim	2443	static OpenBabel::OOPSEFormat oopseFormatInstance;
131			static OpenBabel::PDBFormat pdbFormatInstance;
132	tim	2982	//static OpenBabel::PovrayFormat povaryFormatInstance;
133			//static OpenBabel::SMIFormat smilesFormatInstance;
134	gezelter	3060	//static OpenBabel::TinkerFormat tinkerFormatInstance;
135	tim	2443	static OpenBabel::XYZFormat xyzFormatInstance;
136			}
137
138	gezelter	2204	void registerAll() {
139	gezelter	1930	registerForceFields();
140			registerIntegrators();
141			registerMinimizers();
142	gezelter	2204	}
143	gezelter	1930
144			}