src/nonbonded/SHAPES.hpp

/*
 * Copyright (c) 2009 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).                        
 */
 
#ifndef NONBONDED_SHAPES_HPP
#define NONBONDED_SHAPES_HPP

#include "types/ShapeAtomType.hpp"
#include "UseTheForce/ForceField.hpp"
#include "math/SquareMatrix3.hpp"

using namespace std;
namespace OpenMD {

  class SHAPES {
    
  public:    
    static SHAPES* Instance();
    static void setForceField(ForceField *ff) {forceField_ = ff;};
    static void initialize();
    static void addType(AtomType* atomType);

    static void calcForce(AtomType* at1, AtomType* at2, const Vector3d d, const RealType rij, const RealType r2, const RealType sw, RealType &vpair, RealType &pot, const RotMat3x3d A1, const RotMat3x3d A2, Vector3d &f1, Vector3d &t1, Vector3d &t2);

    // Fortran support routines;
    static RealType getShapeCut(int atid);
    static void do_shape_pair(int *atid1, int *atid2, RealType *d, RealType *rij, RealType *r2, RealType *sw, RealType *vpair, RealType *pot, RealType *A1, RealType *A2, RealType *f1, RealType *t1, RealType *t2);
    
  private:
    virtual ~SHAPES() { }
    // singleton pattern, prevent reconstruction
    SHAPES() { }
    SHAPES(SHAPES const &) {};
    SHAPES& operator=(SHAPES const&) {};
    static SHAPES* _instance;
  
    static bool initialized_;
    static map<int, AtomType*> ShapesMap;
    static map<pair<AtomType*, AtomType*>, SHAPESInteractionData> MixingMap;
    static ForceField* forceField_;
    static int lMax_;
    static int mMax_;
  };
}

                               
#endif
Revision:	1501
Committed:	Wed Sep 15 19:32:10 2010 UTC (14 years, 10 months ago) by gezelter
File size:	3563 byte(s)
Log Message:	Starting migration of Morse to C++
#	Content
1	/*
2	* Copyright (c) 2009 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	#ifndef NONBONDED_SHAPES_HPP
43	#define NONBONDED_SHAPES_HPP
44
45	#include "types/ShapeAtomType.hpp"
46	#include "UseTheForce/ForceField.hpp"
47	#include "math/SquareMatrix3.hpp"
48
49	using namespace std;
50	namespace OpenMD {
51
52	class SHAPES {
53
54	public:
55	static SHAPES* Instance();
56	static void setForceField(ForceField *ff) {forceField_ = ff;};
57	static void initialize();
58	static void addType(AtomType* atomType);
59
60	static void calcForce(AtomType* at1, AtomType* at2, const Vector3d d, const RealType rij, const RealType r2, const RealType sw, RealType &vpair, RealType &pot, const RotMat3x3d A1, const RotMat3x3d A2, Vector3d &f1, Vector3d &t1, Vector3d &t2);
61
62	// Fortran support routines;
63	static RealType getShapeCut(int atid);
64	static void do_shape_pair(int atid1, int atid2, RealType d, RealType rij, RealType r2, RealType sw, RealType vpair, RealType pot, RealType A1, RealType A2, RealType f1, RealType t1, RealType *t2);
65
66	private:
67	virtual ~SHAPES() { }
68	// singleton pattern, prevent reconstruction
69	SHAPES() { }
70	SHAPES(SHAPES const &) {};
71	SHAPES& operator=(SHAPES const&) {};
72	static SHAPES* _instance;
73
74	static bool initialized_;
75	static map<int, AtomType*> ShapesMap;
76	static map<pair<AtomType, AtomType>, SHAPESInteractionData> MixingMap;
77	static ForceField* forceField_;
78	static int lMax_;
79	static int mMax_;
80	};
81	}
82
83
84	#endif