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.
#	Content
1	/*
2	* 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. Redistributions of source code must retain the above copyright
10	* notice, this list of conditions and the following disclaimer.
11	*
12	* 2. Redistributions in binary form must reproduce the above copyright
13	* 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	*
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	*/
41
42	/**
43	* @file ForceManager.hpp
44	* @author tlin
45	* @date 11/09/2004
46	* @time 10:36am
47	* @version 1.0
48	*/
49
50	#ifndef BRAINS_FORCEMANAGER_HPP
51	#define BRAINS_FORCEMANAGER_HPP
52
53	#include "brains/SimInfo.hpp"
54	#include "primitives/Molecule.hpp"
55	#include "nonbonded/LJ.hpp"
56	#include "nonbonded/GB.hpp"
57	#include "nonbonded/EAM.hpp"
58
59	namespace OpenMD {
60	/**
61	* @class ForceManager ForceManager.hpp "brains/ForceManager.hpp"
62	* 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	*/
71	class ForceManager {
72
73	public:
74
75	ForceManager(SimInfo * info);
76	virtual ~ForceManager() {}
77
78	// public virtual functions should be avoided
79	/*@todo needs refactoring /
80	virtual void calcForces();
81	virtual void init() {};
82
83	protected:
84
85	virtual void preCalculation();
86	virtual void calcShortRangeInteraction();
87	virtual void calcLongRangeInteraction();
88	virtual void postCalculation();
89
90	SimInfo * info_;
91	std::map<Bend*, BendDataSet> bendDataSets;
92	std::map<Torsion*, TorsionDataSet> torsionDataSets;
93	std::map<Inversion*, InversionDataSet> inversionDataSets;
94	Mat3x3d tau;
95
96	bool NBforcesInitialized_;
97	LJ* lj_;
98	GB* gb_;
99	EAM* eam_;
100
101	};
102
103	} //end namespace OpenMD
104	#endif //BRAINS_FORCEMANAGER_HPP