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 "nonbonded/NonBondedInteraction.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 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(DensityData ddat);
    void calcFunctional(FunctionalData fdat);
    void calcForce(InteractionData idat);
    virtual string getName() { return name_; }
    virtual RealType getSuggestedCutoffRadius(AtomType* at1, AtomType* at2);

  private:
    void initialize();  
    EAMParam getEAMParam(AtomType* atomType);
    CubicSpline* getZ(AtomType* atomType);
    CubicSpline* getRho(AtomType* atomType);
    CubicSpline* getF(AtomType* atomType);
    RealType getRcut(AtomType* atomType);
    CubicSpline* getPhi(AtomType* atomType1, AtomType* atomType2);
    
    bool initialized_;
    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:	1505
Committed:	Sun Oct 3 22:18:59 2010 UTC (14 years, 7 months ago) by gezelter
File size:	3845 byte(s)
Log Message:	Less busted than it was on last check-in, but still won't completely build.
#	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 "nonbonded/NonBondedInteraction.hpp"
46	#include "types/AtomType.hpp"
47	#include "UseTheForce/ForceField.hpp"
48	#include "math/Vector3.hpp"
49	#include "math/CubicSpline.hpp"
50
51	namespace OpenMD {
52
53	struct EAMAtomData {
54	CubicSpline* rho;
55	CubicSpline* F;
56	CubicSpline* Z;
57	RealType rcut;
58	};
59
60	struct EAMInteractionData {
61	CubicSpline* phi;
62	bool explicitlySet;
63	};
64
65	enum EAMMixingMethod{
66	eamJohnson,
67	eamDaw,
68	eamUnknown
69	};
70
71	class EAM : public MetallicInteraction {
72
73	public:
74	EAM();
75	void setForceField(ForceField *ff) {forceField_ = ff;};
76	void addType(AtomType* atomType);
77	void addExplicitInteraction(AtomType* atype1, AtomType* atype2, RealType dr, int nr, std::vector<RealType> phiAB);
78	void calcDensity(DensityData ddat);
79	void calcFunctional(FunctionalData fdat);
80	void calcForce(InteractionData idat);
81	virtual string getName() { return name_; }
82	virtual RealType getSuggestedCutoffRadius(AtomType* at1, AtomType* at2);
83
84	private:
85	void initialize();
86	EAMParam getEAMParam(AtomType* atomType);
87	CubicSpline* getZ(AtomType* atomType);
88	CubicSpline* getRho(AtomType* atomType);
89	CubicSpline* getF(AtomType* atomType);
90	RealType getRcut(AtomType* atomType);
91	CubicSpline* getPhi(AtomType* atomType1, AtomType* atomType2);
92
93	bool initialized_;
94	std::map<int, AtomType*> EAMlist;
95	std::map<AtomType*, EAMAtomData> EAMMap;
96	std::map<std::pair<AtomType, AtomType>, EAMInteractionData> MixingMap;
97	ForceField* forceField_;
98	RealType eamRcut_;
99	EAMMixingMethod mixMeth_;
100	string name_;
101
102	};
103	}
104
105
106	#endif