src/nonbonded/EAM.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_EAM_HPP
#define NONBONDED_EAM_HPP

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

namespace OpenMD {

  struct EAMAtomData {
    CubicSpline* rho;
    CubicSpline* F;
    CubicSpline* Z;
    RealType rcut;
  };
  
  struct EAMInteractionData {
    CubicSpline* phi;
    bool explicitlySet;
  };
  
  enum EAMMixingMethod{
    eamJohnson,
    eamDaw,
    eamUnknown
  };
  
  class EAM {
    
  public:    
    static EAM* Instance();
    static void setForceField(ForceField *ff) {forceField_ = ff;};
    static void initialize();
    static void addType(AtomType* atomType);
    static void addExplicitInteraction(AtomType* atype1, AtomType* atype2, RealType dr, int nr, std::vector<RealType> phiAB);
    
    static void calcDensity(AtomType* at1, AtomType* at2, const RealType rij, RealType &rho_i_at_j, RealType &rho_j_at_i);

    static void calcFunctional(AtomType* at1, const RealType rho, RealType &frho, RealType &dfrhodrho);

    static void calcForce(AtomType* at1, AtomType* at2, const Vector3d d, const RealType rij, const RealType r2, const RealType sw, RealType &vpair, RealType &pot, Vector3d &f1, const RealType rho1, const RealType rho2, const RealType dfrho1, const RealType dfrho2, RealType &fshift1, RealType &fshift2);
                          
    // Fortran support routines; 
    static void calc_eam_prepair_rho(int *atid1, int *atid2, RealType *rij,  RealType* rho_i_at_j, RealType* rho_j_at_i);
    static void calc_eam_preforce_Frho(int *atid1, RealType* rho, RealType* frho, RealType* dfrhodrho);
    static void do_eam_pair(int *atid1, int *atid2, RealType *d, RealType *rij, RealType *r2,  RealType *sw, RealType *vpair, RealType *pot, RealType *f1, RealType* rho1, RealType* rho2, RealType* dfrho1, RealType* dfrho2, RealType* fshift1, RealType* fshift2);
    static void setCutoffEAM(RealType *thisRcut);
    static RealType getEAMcut(int *atid1);

  private:
    virtual ~EAM() { }
    // singleton pattern, prevent reconstruction
    EAM() { }
    EAM(EAM const &) {};
    EAM& operator=(EAM const&) {};
    static EAM* _instance;
  
    static EAMParam getEAMParam(AtomType* atomType);
    static CubicSpline* getZ(AtomType* atomType);
    static CubicSpline* getRho(AtomType* atomType);
    static CubicSpline* getF(AtomType* atomType);
    static RealType getRcut(AtomType* atomType);
    static CubicSpline* getPhi(AtomType* atomType1, AtomType* atomType2);
    
    static bool initialized_;
    static std::map<int, AtomType*> EAMlist;
    static std::map<AtomType*, EAMAtomData> EAMMap;
    static std::map<std::pair<AtomType*, AtomType*>, EAMInteractionData> MixingMap;
    static ForceField* forceField_;
    static RealType eamRcut_;
    static EAMMixingMethod mixMeth_;    
    
  };
}

                               
#endif
Revision:	1479
Committed:	Mon Jul 26 19:00:48 2010 UTC (14 years, 10 months ago) by gezelter
File size:	4991 byte(s)
Log Message:	Added EAM. Still segfaults but compiles.
#	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_EAM_HPP
43	#define NONBONDED_EAM_HPP
44
45	#include "types/AtomType.hpp"
46	#include "UseTheForce/ForceField.hpp"
47	#include "math/Vector3.hpp"
48	#include "math/CubicSpline.hpp"
49
50	namespace OpenMD {
51
52	struct EAMAtomData {
53	CubicSpline* rho;
54	CubicSpline* F;
55	CubicSpline* Z;
56	RealType rcut;
57	};
58
59	struct EAMInteractionData {
60	CubicSpline* phi;
61	bool explicitlySet;
62	};
63
64	enum EAMMixingMethod{
65	eamJohnson,
66	eamDaw,
67	eamUnknown
68	};
69
70	class EAM {
71
72	public:
73	static EAM* Instance();
74	static void setForceField(ForceField *ff) {forceField_ = ff;};
75	static void initialize();
76	static void addType(AtomType* atomType);
77	static void addExplicitInteraction(AtomType* atype1, AtomType* atype2, RealType dr, int nr, std::vector<RealType> phiAB);
78
79	static void calcDensity(AtomType* at1, AtomType* at2, const RealType rij, RealType &rho_i_at_j, RealType &rho_j_at_i);
80
81	static void calcFunctional(AtomType* at1, const RealType rho, RealType &frho, RealType &dfrhodrho);
82
83	static void calcForce(AtomType* at1, AtomType* at2, const Vector3d d, const RealType rij, const RealType r2, const RealType sw, RealType &vpair, RealType &pot, Vector3d &f1, const RealType rho1, const RealType rho2, const RealType dfrho1, const RealType dfrho2, RealType &fshift1, RealType &fshift2);
84
85	// Fortran support routines;
86	static void calc_eam_prepair_rho(int atid1, int atid2, RealType rij, RealType rho_i_at_j, RealType* rho_j_at_i);
87	static void calc_eam_preforce_Frho(int atid1, RealType rho, RealType* frho, RealType* dfrhodrho);
88	static void do_eam_pair(int atid1, int atid2, RealType d, RealType rij, RealType r2, RealType sw, RealType vpair, RealType pot, RealType f1, RealType rho1, RealType* rho2, RealType* dfrho1, RealType* dfrho2, RealType* fshift1, RealType* fshift2);
89	static void setCutoffEAM(RealType *thisRcut);
90	static RealType getEAMcut(int *atid1);
91
92	private:
93	virtual ~EAM() { }
94	// singleton pattern, prevent reconstruction
95	EAM() { }
96	EAM(EAM const &) {};
97	EAM& operator=(EAM const&) {};
98	static EAM* _instance;
99
100	static EAMParam getEAMParam(AtomType* atomType);
101	static CubicSpline* getZ(AtomType* atomType);
102	static CubicSpline* getRho(AtomType* atomType);
103	static CubicSpline* getF(AtomType* atomType);
104	static RealType getRcut(AtomType* atomType);
105	static CubicSpline* getPhi(AtomType* atomType1, AtomType* atomType2);
106
107	static bool initialized_;
108	static std::map<int, AtomType*> EAMlist;
109	static std::map<AtomType*, EAMAtomData> EAMMap;
110	static std::map<std::pair<AtomType, AtomType>, EAMInteractionData> MixingMap;
111	static ForceField* forceField_;
112	static RealType eamRcut_;
113	static EAMMixingMethod mixMeth_;
114
115	};
116	}
117
118
119	#endif