src/nonbonded/LJ.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, 234107 (2008).          
 * [4]  Kuang & Gezelter,  J. Chem. Phys. 133, 164101 (2010).
 * [5]  Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
 */
 
#ifndef NONBONDED_LJ_HPP
#define NONBONDED_LJ_HPP

#include "nonbonded/NonBondedInteraction.hpp"
#include "brains/ForceField.hpp"
#include "math/Vector3.hpp"

using namespace std;
namespace OpenMD {

  struct LJInteractionData {
    RealType sigma;
    RealType epsilon;
    RealType sigmai;
    bool explicitlySet;
  };

  class LJ : public VanDerWaalsInteraction {
    
  public:    
    LJ();
    void setForceField(ForceField *ff) {forceField_ = ff;};
    void setSimulatedAtomTypes(set<AtomType*> &simtypes) {simTypes_ = simtypes;};
    void addType(AtomType* atomType);
    void addExplicitInteraction(AtomType* atype1, AtomType* atype2, RealType sigma, RealType epsilon);
    virtual void calcForce(InteractionData &idat);
    virtual string getName() {return name_;}
    virtual int getHash() {return LJ_INTERACTION;}
    virtual RealType getSuggestedCutoffRadius(pair<AtomType*, AtomType*> atypes);    
            
  private:
    void initialize();
    RealType getSigma(AtomType* atomType1, AtomType* atomType2);
    RealType getEpsilon(AtomType* atomType1, AtomType* atomType2);
    
    void getLJfunc(const RealType r, RealType &pot, RealType &deriv);
    
    bool initialized_;

    set<int> LJtypes;                              /**< The set of AtomType idents that are LJ types */
    vector<int> LJtids;                            /**< The mapping from AtomType ident -> LJ type ident */
    vector<vector<LJInteractionData> > MixingMap;  /**< The mixing parameters between two LJ types */
    int nLJ_;
    ForceField* forceField_;
    set<AtomType*> simTypes_;
    string name_;
  };
}

                               
#endif
Revision:	1927
Committed:	Wed Aug 14 20:19:19 2013 UTC (11 years, 11 months ago) by gezelter
File size:	3831 byte(s)
Log Message:	FlucRho/EAM initial commit
#	User	Rev	Content
1	gezelter	1471	/*
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	gezelter	1879	* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (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	1471	*/
42
43			#ifndef NONBONDED_LJ_HPP
44			#define NONBONDED_LJ_HPP
45
46	gezelter	1502	#include "nonbonded/NonBondedInteraction.hpp"
47	gezelter	1725	#include "brains/ForceField.hpp"
48	gezelter	1471	#include "math/Vector3.hpp"
49
50	gezelter	1502	using namespace std;
51	gezelter	1471	namespace OpenMD {
52
53			struct LJInteractionData {
54			RealType sigma;
55			RealType epsilon;
56			RealType sigmai;
57			bool explicitlySet;
58			};
59
60	gezelter	1502	class LJ : public VanDerWaalsInteraction {
61	gezelter	1471
62			public:
63	gezelter	1502	LJ();
64			void setForceField(ForceField *ff) {forceField_ = ff;};
65	gezelter	1895	void setSimulatedAtomTypes(set<AtomType*> &simtypes) {simTypes_ = simtypes;};
66	gezelter	1502	void addType(AtomType* atomType);
67			void addExplicitInteraction(AtomType* atype1, AtomType* atype2, RealType sigma, RealType epsilon);
68	gezelter	1536	virtual void calcForce(InteractionData &idat);
69	gezelter	1502	virtual string getName() {return name_;}
70	gezelter	1927	virtual int getHash() {return LJ_INTERACTION;}
71	gezelter	1583	virtual RealType getSuggestedCutoffRadius(pair<AtomType, AtomType> atypes);
72	gezelter	1502
73	gezelter	1471	private:
74	gezelter	1502	void initialize();
75			RealType getSigma(AtomType* atomType1, AtomType* atomType2);
76			RealType getEpsilon(AtomType* atomType1, AtomType* atomType2);
77	gezelter	1471
78	gezelter	1502	void getLJfunc(const RealType r, RealType &pot, RealType &deriv);
79
80			bool initialized_;
81	gezelter	1471
82	gezelter	1895	set<int> LJtypes; /*< The set of AtomType idents that are LJ types /
83			vector<int> LJtids; /*< The mapping from AtomType ident -> LJ type ident /
84			vector<vector<LJInteractionData> > MixingMap; /*< The mixing parameters between two LJ types /
85			int nLJ_;
86	gezelter	1502	ForceField* forceField_;
87	gezelter	1895	set<AtomType*> simTypes_;
88	gezelter	1502	string name_;
89	gezelter	1471	};
90			}
91
92
93			#endif