src/primitives/Bend.hpp

/*
 * Copyright (c) 2005 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).                        
 */
 
/**
 * @file Bend.hpp
 * @author    tlin
 * @date  11/01/2004
 * @version 1.0
 */ 


#ifndef PRIMITIVES_BEND_HPP
#define PRIMITIVES_BEND_HPP
#include "primitives/Atom.hpp"
#include "types/BendType.hpp"
namespace OpenMD {
  struct BendData {
    RealType angle;
    RealType potential;
  };
  
  struct BendDataSet {
    RealType deltaV;
    BendData prev;
    BendData curr;
  };
  
  class Bend {
  public:
    Bend(Atom* atom1, Atom* atom2, Atom* atom3, BendType* bt)
      : atom1_(atom1), atom2_(atom2), atom3_(atom3), bendType_(bt) {}
    
    virtual ~Bend() {}
    virtual void calcForce(RealType& angle);
    
    RealType getPotential() {
      return potential_;
    }
    
    Atom* getAtomA() {
      return atom1_;
    }
    
    Atom* getAtomB() {
      return atom2_;
    }
    
    Atom* getAtomC() {
      return atom3_;
    }
    
    BendType * getBendType() {
      return bendType_;
    }
    
  protected:
    
    RealType potential_;
    Atom* atom1_;
    Atom* atom2_;
    Atom* atom3_;
    BendType* bendType_; /**< bend type */
    
  };    
} //end namespace OpenMD
#endif //PRIMITIVES_BEND_HPP

Revision:	1442
Committed:	Mon May 10 17:28:26 2010 UTC (14 years, 11 months ago) by gezelter
Original Path:	*trunk/src/primitives/Bend.hpp*
File size:	3241 byte(s)
Log Message:	Adding property set to svn entries
#	User	Rev	Content
1	gezelter	507	/*
2	gezelter	246	* Copyright (c) 2005 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	gezelter	1390	* 1. Redistributions of source code must retain the above copyright
10	gezelter	246	* notice, this list of conditions and the following disclaimer.
11			*
12	gezelter	1390	* 2. Redistributions in binary form must reproduce the above copyright
13	gezelter	246	* 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	gezelter	1390	*
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	gezelter	246	*/
41
42			/**
43			* @file Bend.hpp
44			* @author tlin
45			* @date 11/01/2004
46			* @version 1.0
47			*/
48
49
50			#ifndef PRIMITIVES_BEND_HPP
51			#define PRIMITIVES_BEND_HPP
52			#include "primitives/Atom.hpp"
53			#include "types/BendType.hpp"
54	gezelter	1390	namespace OpenMD {
55	gezelter	1211	struct BendData {
56	tim	963	RealType angle;
57			RealType potential;
58	gezelter	1211	};
59
60			struct BendDataSet {
61	tim	963	RealType deltaV;
62	tim	749	BendData prev;
63			BendData curr;
64	gezelter	1211	};
65
66	gezelter	507	class Bend {
67			public:
68			Bend(Atom* atom1, Atom* atom2, Atom* atom3, BendType* bt)
69			: atom1_(atom1), atom2_(atom2), atom3_(atom3), bendType_(bt) {}
70	gezelter	1211
71	gezelter	507	virtual ~Bend() {}
72	tim	963	virtual void calcForce(RealType& angle);
73	gezelter	1211
74	tim	963	RealType getPotential() {
75	gezelter	507	return potential_;
76			}
77	gezelter	1211
78	gezelter	507	Atom* getAtomA() {
79			return atom1_;
80			}
81	gezelter	1211
82	gezelter	507	Atom* getAtomB() {
83			return atom2_;
84			}
85	gezelter	1211
86	gezelter	507	Atom* getAtomC() {
87			return atom3_;
88			}
89	gezelter	1211
90	gezelter	507	BendType * getBendType() {
91			return bendType_;
92			}
93	gezelter	1211
94	gezelter	507	protected:
95	gezelter	1211
96	tim	963	RealType potential_;
97	gezelter	507	Atom* atom1_;
98			Atom* atom2_;
99			Atom* atom3_;
100			BendType* bendType_; /*< bend type /
101	gezelter	1211
102	gezelter	507	};
103	gezelter	1390	} //end namespace OpenMD
104	gezelter	246	#endif //PRIMITIVES_BEND_HPP
105