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

#include "nonbonded/NonBondedInteraction.hpp"
#include "types/StickyAdapter.hpp"
#include "UseTheForce/ForceField.hpp"
#include "math/SquareMatrix3.hpp"
#include "math/CubicSpline.hpp"

using namespace std;
namespace OpenMD {

  struct StickyInteractionData {
    RealType rl;
    RealType ru;
    RealType rlp;
    RealType rup;
    RealType rbig;
    RealType w0;
    RealType v0;
    RealType v0p;
    CubicSpline* s;
    CubicSpline* sp;
    bool isPower;
  };

  class Sticky : public HydrogenBondingInteraction {
    
  public:    
    Sticky();
    void setForceField(ForceField *ff) {forceField_ = ff;};
    void addType(AtomType* atomType);
    virtual void calcForce(InteractionData &idat);
    virtual string getName() { return name_; }
    virtual RealType getSuggestedCutoffRadius(pair<AtomType*, AtomType*> atypes);
    
  private:
    void initialize();
    bool initialized_;
    map<int, AtomType*> StickyMap;
    map<pair<AtomType*, AtomType*>, StickyInteractionData> MixingMap;
    ForceField* forceField_;    
    string name_;
  };
}

                               
#endif
Revision:	1710
Committed:	Fri May 18 21:44:02 2012 UTC (13 years, 2 months ago) by gezelter
File size:	3337 byte(s)
Log Message:	Added an adapter layer between the AtomType and the rest of the code to handle the bolt-on capabilities of new types. Fixed a long-standing bug in how storageLayout was being set to the maximum possible value. Started to add infrastructure for Polarizable and fluc-Q calculations.
#	User	Rev	Content
1	gezelter	1485	/*
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	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	1485	*/
42
43			#ifndef NONBONDED_STICKY_HPP
44			#define NONBONDED_STICKY_HPP
45
46	gezelter	1502	#include "nonbonded/NonBondedInteraction.hpp"
47	gezelter	1710	#include "types/StickyAdapter.hpp"
48	gezelter	1485	#include "UseTheForce/ForceField.hpp"
49			#include "math/SquareMatrix3.hpp"
50			#include "math/CubicSpline.hpp"
51
52			using namespace std;
53			namespace OpenMD {
54
55			struct StickyInteractionData {
56			RealType rl;
57			RealType ru;
58			RealType rlp;
59			RealType rup;
60			RealType rbig;
61			RealType w0;
62			RealType v0;
63			RealType v0p;
64			CubicSpline* s;
65			CubicSpline* sp;
66			bool isPower;
67			};
68
69	gezelter	1502	class Sticky : public HydrogenBondingInteraction {
70	gezelter	1485
71			public:
72	gezelter	1502	Sticky();
73			void setForceField(ForceField *ff) {forceField_ = ff;};
74			void addType(AtomType* atomType);
75	gezelter	1536	virtual void calcForce(InteractionData &idat);
76	gezelter	1502	virtual string getName() { return name_; }
77	gezelter	1545	virtual RealType getSuggestedCutoffRadius(pair<AtomType, AtomType> atypes);
78	gezelter	1505
79	gezelter	1485	private:
80	gezelter	1502	void initialize();
81			bool initialized_;
82			map<int, AtomType*> StickyMap;
83			map<pair<AtomType, AtomType>, StickyInteractionData> MixingMap;
84			ForceField* forceField_;
85			string name_;
86	gezelter	1485	};
87			}
88
89
90			#endif