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_; }

  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:	1502
Committed:	Sat Oct 2 19:53:32 2010 UTC (14 years, 7 months ago) by gezelter
File size:	3768 byte(s)
Log Message:	Many changes, and we're not quite done with this phase yet.
#	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	gezelter	1502	#include "nonbonded/NonBondedInteraction.hpp"
46	gezelter	1478	#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	gezelter	1479	CubicSpline* rho;
55			CubicSpline* F;
56			CubicSpline* Z;
57	gezelter	1478	RealType rcut;
58			};
59
60			struct EAMInteractionData {
61	gezelter	1479	CubicSpline* phi;
62	gezelter	1478	bool explicitlySet;
63			};
64
65			enum EAMMixingMethod{
66			eamJohnson,
67			eamDaw,
68			eamUnknown
69			};
70
71	gezelter	1502	class EAM : public MetallicInteraction {
72	gezelter	1478
73			public:
74	gezelter	1502	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	gezelter	1478
83			private:
84	gezelter	1502	void initialize();
85			EAMParam getEAMParam(AtomType* atomType);
86			CubicSpline* getZ(AtomType* atomType);
87			CubicSpline* getRho(AtomType* atomType);
88			CubicSpline* getF(AtomType* atomType);
89			RealType getRcut(AtomType* atomType);
90			CubicSpline* getPhi(AtomType* atomType1, AtomType* atomType2);
91	gezelter	1478
92	gezelter	1502	bool initialized_;
93			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