src/nonbonded/Morse.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_MORSE_HPP
#define NONBONDED_MORSE_HPP

#include "nonbonded/NonBondedInteraction.hpp"
#include "types/AtomType.hpp"
#include "UseTheForce/ForceField.hpp"
#include "math/Vector3.hpp"

using namespace std;
namespace OpenMD {

  enum MorseInteractionType {
    shiftedMorse,
    repulsiveMorse,
  };

  struct MorseInteractionData {
    RealType De;
    RealType Re;
    RealType beta;
    MorseInteractionType interactionType;
  };

  class Morse : public VanDerWaalsInteraction {
    
  public:    
    Morse();
    void setForceField(ForceField *ff) {forceField_ = ff;};
    void addExplicitInteraction(AtomType* atype1, AtomType* atype2, RealType De, RealType Re, RealType beta, MorseInteractionType mit);
    virtual void calcForce(InteractionData idat);
    virtual string getName() {return name_;}
    virtual RealType getSuggestedCutoffRadius(AtomType* at1, AtomType* at2);
    
  private:
    void initialize();
    bool initialized_;
    map<pair<AtomType*, AtomType*>, MorseInteractionData> MixingMap;
    bool shiftedPot_;
    bool shiftedFrc_;
    ForceField* forceField_;    
    map<string, MorseInteractionType> stringToEnumMap_;
    string name_;

  };
}

                               
#endif
Revision:	1505
Committed:	Sun Oct 3 22:18:59 2010 UTC (14 years, 9 months ago) by gezelter
File size:	3343 byte(s)
Log Message:	Less busted than it was on last check-in, but still won't completely build.
#	User	Rev	Content
1	gezelter	1501	/*
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_MORSE_HPP
43			#define NONBONDED_MORSE_HPP
44
45	gezelter	1502	#include "nonbonded/NonBondedInteraction.hpp"
46	gezelter	1501	#include "types/AtomType.hpp"
47			#include "UseTheForce/ForceField.hpp"
48			#include "math/Vector3.hpp"
49
50			using namespace std;
51			namespace OpenMD {
52
53			enum MorseInteractionType {
54			shiftedMorse,
55			repulsiveMorse,
56			};
57
58			struct MorseInteractionData {
59			RealType De;
60			RealType Re;
61			RealType beta;
62			MorseInteractionType interactionType;
63			};
64
65	gezelter	1502	class Morse : public VanDerWaalsInteraction {
66	gezelter	1501
67			public:
68	gezelter	1502	Morse();
69			void setForceField(ForceField *ff) {forceField_ = ff;};
70			void addExplicitInteraction(AtomType* atype1, AtomType* atype2, RealType De, RealType Re, RealType beta, MorseInteractionType mit);
71			virtual void calcForce(InteractionData idat);
72			virtual string getName() {return name_;}
73	gezelter	1505	virtual RealType getSuggestedCutoffRadius(AtomType* at1, AtomType* at2);
74
75	gezelter	1501	private:
76	gezelter	1502	void initialize();
77			bool initialized_;
78			map<pair<AtomType, AtomType>, MorseInteractionData> MixingMap;
79			bool shiftedPot_;
80			bool shiftedFrc_;
81			ForceField* forceField_;
82			map<string, MorseInteractionType> stringToEnumMap_;
83			string name_;
84	gezelter	1501
85			};
86			}
87
88
89			#endif