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]  Kuang & Gezelter,  J. Chem. Phys. 133, 164101 (2010).
 * [5]  Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
 */
 
#ifndef NONBONDED_EAM_HPP
#define NONBONDED_EAM_HPP

#include "nonbonded/NonBondedInteraction.hpp"
#include "types/EAMAdapter.hpp"
#include "brains/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 MetallicInteraction {
    
  public:    
    EAM();
    void setForceField(ForceField *ff) {forceField_ = ff;};
    void addType(AtomType* atomType);
    void addExplicitInteraction(AtomType* atype1, AtomType* atype2, RealType dr, int nr, std::vector<RealType> phiAB);
    void calcDensity(InteractionData &idat);
    void calcFunctional(SelfData &sdat);
    void calcForce(InteractionData &idat);
    virtual string getName() { return name_; }
    virtual RealType getSuggestedCutoffRadius(pair<AtomType*,AtomType*> atypes);
    void setCutoffRadius( RealType rCut );


  private:
    void initialize();  
    CubicSpline* getPhi(AtomType* atomType1, AtomType* atomType2);
    
    bool initialized_;
    bool haveCutoffRadius_;
    std::map<int, AtomType*> EAMlist;
    std::map<AtomType*, EAMAtomData> EAMMap;
    std::map<std::pair<AtomType*, AtomType*>, EAMInteractionData> MixingMap;
    ForceField* forceField_;
    RealType eamRcut_;
    EAMMixingMethod mixMeth_;    
    string name_;
    
  };
}

                               
#endif
Revision:	1725
Committed:	Sat May 26 18:13:43 2012 UTC (13 years, 2 months ago) by gezelter
File size:	3766 byte(s)
Log Message:	Individual ForceField classes have been removed (they were essentially all duplicates anyway). ForceField has moved to brains, and since only one force field is in play at any time, the ForceFieldFactory and Register methods have been removed.
#	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	gezelter	1665	* [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010).
40			* [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
41	gezelter	1478	*/
42
43			#ifndef NONBONDED_EAM_HPP
44			#define NONBONDED_EAM_HPP
45
46	gezelter	1502	#include "nonbonded/NonBondedInteraction.hpp"
47	gezelter	1710	#include "types/EAMAdapter.hpp"
48	gezelter	1725	#include "brains/ForceField.hpp"
49	gezelter	1478	#include "math/Vector3.hpp"
50			#include "math/CubicSpline.hpp"
51
52			namespace OpenMD {
53
54			struct EAMAtomData {
55	gezelter	1479	CubicSpline* rho;
56			CubicSpline* F;
57			CubicSpline* Z;
58	gezelter	1478	RealType rcut;
59			};
60
61			struct EAMInteractionData {
62	gezelter	1479	CubicSpline* phi;
63	gezelter	1478	bool explicitlySet;
64			};
65
66			enum EAMMixingMethod{
67			eamJohnson,
68			eamDaw,
69			eamUnknown
70			};
71
72	gezelter	1502	class EAM : public MetallicInteraction {
73	gezelter	1478
74			public:
75	gezelter	1502	EAM();
76			void setForceField(ForceField *ff) {forceField_ = ff;};
77			void addType(AtomType* atomType);
78			void addExplicitInteraction(AtomType* atype1, AtomType* atype2, RealType dr, int nr, std::vector<RealType> phiAB);
79	gezelter	1545	void calcDensity(InteractionData &idat);
80			void calcFunctional(SelfData &sdat);
81	gezelter	1536	void calcForce(InteractionData &idat);
82	gezelter	1502	virtual string getName() { return name_; }
83	gezelter	1545	virtual RealType getSuggestedCutoffRadius(pair<AtomType,AtomType> atypes);
84	gezelter	1586	void setCutoffRadius( RealType rCut );
85	gezelter	1478
86	gezelter	1586
87	gezelter	1478	private:
88	gezelter	1502	void initialize();
89			CubicSpline* getPhi(AtomType* atomType1, AtomType* atomType2);
90	gezelter	1478
91	gezelter	1502	bool initialized_;
92	gezelter	1586	bool haveCutoffRadius_;
93	gezelter	1502	std::map<int, AtomType*> EAMlist;
94			std::map<AtomType*, EAMAtomData> EAMMap;
95			std::map<std::pair<AtomType, AtomType>, EAMInteractionData> MixingMap;
96			ForceField* forceField_;
97			RealType eamRcut_;
98			EAMMixingMethod mixMeth_;
99			string name_;
100	gezelter	1478
101			};
102			}
103
104
105			#endif