src/brains/ForceManager.hpp

/*
 * 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).                        
 */
 
/**
 * @file ForceManager.hpp
 * @author tlin
 * @date 11/09/2004
 * @time 10:36am
 * @version 1.0
 */

#ifndef BRAINS_FORCEMANAGER_HPP
#define BRAINS_FORCEMANAGER_HPP

#include "brains/SimInfo.hpp"
#include "primitives/Molecule.hpp"
#include "nonbonded/LJ.hpp"
#include "nonbonded/GB.hpp"
#include "nonbonded/EAM.hpp"

namespace OpenMD {
  /**
   * @class ForceManager ForceManager.hpp "brains/ForceManager.hpp"
   * ForceManager is responsible for calculating the short range
   * interactions (C++) and long range interactions (Fortran). If the
   * Fortran side is not set up before the force calculation, call
   * SimInfo's update function to settle it down.
   *
   * @note the reason we delay fortran side's setup is that some
   * applications (Dump2XYZ etc.) may not need force calculation, so why
   * bother?
   */
  class ForceManager {

  public:
    
    ForceManager(SimInfo * info);                          
    virtual ~ForceManager() {}

    // public virtual functions should be avoided
    /**@todo needs refactoring */
    virtual void calcForces();
    virtual void init() {};

  protected:

    virtual void preCalculation();        
    virtual void calcShortRangeInteraction();
    virtual void calcLongRangeInteraction();
    virtual void postCalculation();
 
    SimInfo * info_;        
    std::map<Bend*, BendDataSet> bendDataSets;
    std::map<Torsion*, TorsionDataSet> torsionDataSets;
    std::map<Inversion*, InversionDataSet> inversionDataSets;
    Mat3x3d tau;

    bool NBforcesInitialized_;
    LJ* lj_;
    GB* gb_;
    EAM* eam_;
    
  };

} //end namespace OpenMD
#endif //BRAINS_FORCEMANAGER_HPP
Revision:	1483
Committed:	Tue Jul 27 21:17:31 2010 UTC (14 years, 9 months ago) by gezelter
File size:	3758 byte(s)
Log Message:	Added GB module to the C++ side, got rid of it on the fortran side.
#	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	gezelter	507	/**
43			* @file ForceManager.hpp
44			* @author tlin
45			* @date 11/09/2004
46			* @time 10:36am
47			* @version 1.0
48			*/
49	gezelter	246
50			#ifndef BRAINS_FORCEMANAGER_HPP
51			#define BRAINS_FORCEMANAGER_HPP
52
53			#include "brains/SimInfo.hpp"
54	tim	749	#include "primitives/Molecule.hpp"
55	gezelter	1469	#include "nonbonded/LJ.hpp"
56	gezelter	1483	#include "nonbonded/GB.hpp"
57	gezelter	1480	#include "nonbonded/EAM.hpp"
58	gezelter	1469
59	gezelter	1390	namespace OpenMD {
60	gezelter	507	/**
61			* @class ForceManager ForceManager.hpp "brains/ForceManager.hpp"
62	gezelter	1126	* ForceManager is responsible for calculating the short range
63			* interactions (C++) and long range interactions (Fortran). If the
64			* Fortran side is not set up before the force calculation, call
65			* SimInfo's update function to settle it down.
66			*
67			* @note the reason we delay fortran side's setup is that some
68			* applications (Dump2XYZ etc.) may not need force calculation, so why
69			* bother?
70	gezelter	507	*/
71			class ForceManager {
72	gezelter	246
73	gezelter	507	public:
74	gezelter	1469
75			ForceManager(SimInfo * info);
76	gezelter	507	virtual ~ForceManager() {}
77	gezelter	246
78	gezelter	1126	// public virtual functions should be avoided
79			/*@todo needs refactoring /
80	gezelter	1464	virtual void calcForces();
81	gezelter	1470	virtual void init() {};
82	gezelter	246
83	gezelter	507	protected:
84	gezelter	246
85	gezelter	1469	virtual void preCalculation();
86	gezelter	507	virtual void calcShortRangeInteraction();
87	gezelter	1464	virtual void calcLongRangeInteraction();
88			virtual void postCalculation();
89	gezelter	246
90	gezelter	507	SimInfo * info_;
91	tim	749	std::map<Bend*, BendDataSet> bendDataSets;
92			std::map<Torsion*, TorsionDataSet> torsionDataSets;
93	cli2	1275	std::map<Inversion*, InversionDataSet> inversionDataSets;
94	gezelter	1126	Mat3x3d tau;
95	gezelter	1467
96			bool NBforcesInitialized_;
97	gezelter	1470	LJ* lj_;
98	gezelter	1483	GB* gb_;
99	gezelter	1480	EAM* eam_;
100	tim	749
101	gezelter	507	};
102	gezelter	246
103	gezelter	1390	} //end namespace OpenMD
104	gezelter	246	#endif //BRAINS_FORCEMANAGER_HPP