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, 24107 (2008).          
 * [4]  Vardeman & Gezelter, in progress (2009).                        
 */
 
#ifndef NONBONDED_LJ_HPP
#define NONBONDED_LJ_HPP

#include "nonbonded/NonBondedInteraction.hpp"
#include "types/AtomType.hpp"
#include "UseTheForce/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 addType(AtomType* atomType);
    void addExplicitInteraction(AtomType* atype1, AtomType* atype2, RealType sigma, RealType epsilon);
    RealType getSigma(AtomType* atomType);
    RealType getEpsilon(AtomType* atomType);
    virtual void calcForce(InteractionData idat);
    virtual string getName() {return name_;}
            
  private:
    void initialize();
    LJParam  getLJParam(AtomType* atomType);
    RealType getSigma(AtomType* atomType1, AtomType* atomType2);
    RealType getEpsilon(AtomType* atomType1, AtomType* atomType2);
    
    void getLJfunc(const RealType r, RealType &pot, RealType &deriv);
    
    bool initialized_;

    map<int, AtomType*> LJMap;
    map<pair<AtomType*, AtomType*>, LJInteractionData> MixingMap;
    bool shiftedPot_;
    bool shiftedFrc_;
    ForceField* forceField_;
    string name_;
  };
}

                               
#endif
Revision:	1502
Committed:	Sat Oct 2 19:53:32 2010 UTC (14 years, 9 months ago) by gezelter
File size:	3495 byte(s)
Log Message:	Many changes, and we're not quite done with this phase yet.
#	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			* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008).
39			* [4] Vardeman & Gezelter, in progress (2009).
40			*/
41
42			#ifndef NONBONDED_LJ_HPP
43			#define NONBONDED_LJ_HPP
44
45	gezelter	1502	#include "nonbonded/NonBondedInteraction.hpp"
46	gezelter	1471	#include "types/AtomType.hpp"
47			#include "UseTheForce/ForceField.hpp"
48			#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			void addType(AtomType* atomType);
66			void addExplicitInteraction(AtomType* atype1, AtomType* atype2, RealType sigma, RealType epsilon);
67			RealType getSigma(AtomType* atomType);
68			RealType getEpsilon(AtomType* atomType);
69			virtual void calcForce(InteractionData idat);
70			virtual string getName() {return name_;}
71
72	gezelter	1471	private:
73	gezelter	1502	void initialize();
74			LJParam getLJParam(AtomType* atomType);
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	1502	map<int, AtomType*> LJMap;
83			map<pair<AtomType, AtomType>, LJInteractionData> MixingMap;
84			bool shiftedPot_;
85			bool shiftedFrc_;
86			ForceField* forceField_;
87			string name_;
88	gezelter	1471	};
89			}
90
91
92			#endif