src/nonbonded/LJ.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_LJ_HPP
#define NONBONDED_LJ_HPP

#include "types/AtomType.hpp"
#include "UseTheForce/ForceField.hpp"
#include "math/Vector3.hpp"

namespace OpenMD {

  struct LJInteractionData {
    RealType sigma;
    RealType epsilon;
    RealType sigmai;
    bool explicitlySet;
  };

  class LJ {
    
  public:    
    static LJ* Instance();
    static void setForceField(ForceField *ff) {forceField_ = ff;};
    static void initialize();
    static void addType(AtomType* atomType);
    static void addExplicitInteraction(AtomType* atype1, AtomType* atype2, RealType sigma, RealType epsilon);
    static void calcForce(AtomType* at1, AtomType* at2, const Vector3d d, const RealType rij, const RealType r2, const RealType rcut, const RealType sw, const RealType vdwMult, RealType &vpair, RealType &pot, Vector3d &f1);
    static RealType getSigma(AtomType* atomType);
    static RealType getEpsilon(AtomType* atomType);
    
    // Fortran support routines;
    static RealType getSigma(int atid);
    static RealType getEpsilon(int atid);
    static void do_lj_pair(int *atid1, int *atid2, RealType *d, RealType *rij, RealType *r2, RealType *rcut, RealType *sw, RealType *vdwMult, RealType *vpair, RealType *pot, RealType *f1);
    static void setLJDefaultCutoff(RealType *thisRcut, int *sP, int *sF);

  private:
    virtual ~LJ() { }
    // singleton pattern, prevent reconstruction
    LJ() { }
    LJ(LJ const &) {};
    LJ& operator=(LJ const&) {};
    static LJ* _instance;
  
    static LJParam  getLJParam(AtomType* atomType);
    static RealType getSigma(AtomType* atomType1, AtomType* atomType2);
    static RealType getEpsilon(AtomType* atomType1, AtomType* atomType2);
    
    static void getLJfunc(const RealType r, RealType &pot, RealType &deriv);

    static bool initialized_;
    // LJMap will be used for providing access from Fortran.
    // All of the C++ native classes should use AtomType*, but the
    // fortran calls use int, so we need to look these up first before
    // we can do anything else;
    static std::map<int, AtomType*> LJMap;
    static std::map<std::pair<AtomType*, AtomType*>, LJInteractionData> MixingMap;
    static bool shiftedPot_;
    static bool shiftedFrc_;
    static ForceField* forceField_;
    
  };
}

                               
#endif
Revision:	1483
Committed:	Tue Jul 27 21:17:31 2010 UTC (15 years ago) by gezelter
File size:	4422 byte(s)
Log Message:	Added GB module to the C++ side, got rid of it on the fortran side.
#	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_LJ_HPP
43	#define NONBONDED_LJ_HPP
44
45	#include "types/AtomType.hpp"
46	#include "UseTheForce/ForceField.hpp"
47	#include "math/Vector3.hpp"
48
49	namespace OpenMD {
50
51	struct LJInteractionData {
52	RealType sigma;
53	RealType epsilon;
54	RealType sigmai;
55	bool explicitlySet;
56	};
57
58	class LJ {
59
60	public:
61	static LJ* Instance();
62	static void setForceField(ForceField *ff) {forceField_ = ff;};
63	static void initialize();
64	static void addType(AtomType* atomType);
65	static void addExplicitInteraction(AtomType* atype1, AtomType* atype2, RealType sigma, RealType epsilon);
66	static void calcForce(AtomType* at1, AtomType* at2, const Vector3d d, const RealType rij, const RealType r2, const RealType rcut, const RealType sw, const RealType vdwMult, RealType &vpair, RealType &pot, Vector3d &f1);
67	static RealType getSigma(AtomType* atomType);
68	static RealType getEpsilon(AtomType* atomType);
69
70	// Fortran support routines;
71	static RealType getSigma(int atid);
72	static RealType getEpsilon(int atid);
73	static void do_lj_pair(int atid1, int atid2, RealType d, RealType rij, RealType r2, RealType rcut, RealType sw, RealType vdwMult, RealType vpair, RealType pot, RealType *f1);
74	static void setLJDefaultCutoff(RealType thisRcut, int sP, int *sF);
75
76	private:
77	virtual ~LJ() { }
78	// singleton pattern, prevent reconstruction
79	LJ() { }
80	LJ(LJ const &) {};
81	LJ& operator=(LJ const&) {};
82	static LJ* _instance;
83
84	static LJParam getLJParam(AtomType* atomType);
85	static RealType getSigma(AtomType* atomType1, AtomType* atomType2);
86	static RealType getEpsilon(AtomType* atomType1, AtomType* atomType2);
87
88	static void getLJfunc(const RealType r, RealType &pot, RealType &deriv);
89
90	static bool initialized_;
91	// LJMap will be used for providing access from Fortran.
92	// All of the C++ native classes should use AtomType*, but the
93	// fortran calls use int, so we need to look these up first before
94	// we can do anything else;
95	static std::map<int, AtomType*> LJMap;
96	static std::map<std::pair<AtomType, AtomType>, LJInteractionData> MixingMap;
97	static bool shiftedPot_;
98	static bool shiftedFrc_;
99	static ForceField* forceField_;
100
101	};
102	}
103
104
105	#endif