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 Vector3d d, const RealType rij, const RealType r2, 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 *d, RealType *rij, RealType *r2, 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);

  private:
    virtual ~EAM() { }
    // singleton pattern, prevent reconstruction
    EAM() { }
    EAM(EAM const &) {};
    EAM& operator=(EAM const&) {};
    static EAM* _instance;
  
    EAMParam getEAMParam(AtomType* atomType);
    CubicSpline* getZ(AtomType* atomType);
    CubicSpline* getRho(AtomType* atomType);
    CubicSpline* getF(AtomType* atomType);
    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:	1478
Committed:	Fri Jul 23 20:45:40 2010 UTC (15 years ago) by gezelter
File size:	4918 byte(s)
Log Message:	busticated EAM
#	User	Rev	Content
1	gezelter	1478	/*
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 Vector3d d, const RealType rij, const RealType r2, 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 d, RealType rij, RealType r2, 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
91			private:
92			virtual ~EAM() { }
93			// singleton pattern, prevent reconstruction
94			EAM() { }
95			EAM(EAM const &) {};
96			EAM& operator=(EAM const&) {};
97			static EAM* _instance;
98
99			EAMParam getEAMParam(AtomType* atomType);
100			CubicSpline* getZ(AtomType* atomType);
101			CubicSpline* getRho(AtomType* atomType);
102			CubicSpline* getF(AtomType* atomType);
103			CubicSpline* getPhi(AtomType* atomType1, AtomType* atomType2);
104
105			static bool initialized_;
106			static std::map<int, AtomType*> EAMlist;
107			static std::map<AtomType*, EAMAtomData> EAMMap;
108			static std::map<std::pair<AtomType, AtomType>, EAMInteractionData> MixingMap;
109			static ForceField* forceField_;
110			static RealType eamRcut_;
111			static EAMMixingMethod mixMeth_;
112
113			};
114			}
115
116
117			#endif