src/nonbonded/Sticky.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_STICKY_HPP
#define NONBONDED_STICKY_HPP

#include "types/DirectionalAtomType.hpp"
#include "UseTheForce/ForceField.hpp"
#include "math/SquareMatrix3.hpp"
#include "math/CubicSpline.hpp"

using namespace std;
namespace OpenMD {

  struct StickyInteractionData {
    RealType rl;
    RealType ru;
    RealType rlp;
    RealType rup;
    RealType rbig;
    RealType w0;
    RealType v0;
    RealType v0p;
    CubicSpline* s;
    CubicSpline* sp;
    bool isPower;
  };

  class Sticky {
    
  public:    
    static Sticky* 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 getStickyCut(int atid);
    static void do_sticky_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 ~Sticky() { }
    // singleton pattern, prevent reconstruction
    Sticky() { }
    Sticky(Sticky const &) {};
    Sticky& operator=(Sticky const&) {};
    static Sticky* _instance;
  
    static StickyParam  getStickyParam(AtomType* atomType);

    static bool initialized_;
    static map<int, AtomType*> StickyMap;
    static map<pair<AtomType*, AtomType*>, StickyInteractionData> MixingMap;
    static ForceField* forceField_;    
  };
}

                               
#endif
Revision:	1485
Committed:	Wed Jul 28 19:52:00 2010 UTC (15 years ago) by gezelter
File size:	3871 byte(s)
Log Message:	Converting Sticky over 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_STICKY_HPP
43	#define NONBONDED_STICKY_HPP
44
45	#include "types/DirectionalAtomType.hpp"
46	#include "UseTheForce/ForceField.hpp"
47	#include "math/SquareMatrix3.hpp"
48	#include "math/CubicSpline.hpp"
49
50	using namespace std;
51	namespace OpenMD {
52
53	struct StickyInteractionData {
54	RealType rl;
55	RealType ru;
56	RealType rlp;
57	RealType rup;
58	RealType rbig;
59	RealType w0;
60	RealType v0;
61	RealType v0p;
62	CubicSpline* s;
63	CubicSpline* sp;
64	bool isPower;
65	};
66
67	class Sticky {
68
69	public:
70	static Sticky* Instance();
71	static void setForceField(ForceField *ff) {forceField_ = ff;};
72	static void initialize();
73	static void addType(AtomType* atomType);
74
75	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);
76
77	// Fortran support routines;
78	static RealType getStickyCut(int atid);
79	static void do_sticky_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);
80
81	private:
82	virtual ~Sticky() { }
83	// singleton pattern, prevent reconstruction
84	Sticky() { }
85	Sticky(Sticky const &) {};
86	Sticky& operator=(Sticky const&) {};
87	static Sticky* _instance;
88
89	static StickyParam getStickyParam(AtomType* atomType);
90
91	static bool initialized_;
92	static map<int, AtomType*> StickyMap;
93	static map<pair<AtomType, AtomType>, StickyInteractionData> MixingMap;
94	static ForceField* forceField_;
95	};
96	}
97
98
99	#endif