src/primitives/Torsion.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. Acknowledgement of the program authors must be made in any
 *    publication of scientific results based in part on use of the
 *    program.  An acceptable form of acknowledgement is citation of
 *    the article in which the program was described (Matthew
 *    A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher
 *    J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented
 *    Parallel Simulation Engine for Molecular Dynamics,"
 *    J. Comput. Chem. 26, pp. 252-271 (2005))
 *
 * 2. Redistributions of source code must retain the above copyright
 *    notice, this list of conditions and the following disclaimer.
 *
 * 3. 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.
 */
 
/**
 * @file Torsion.hpp
 * @author    tlin
 * @date  11/01/2004
 * @version 1.0
 */

#ifndef PRIMITIVES_TORSION_HPP
#define PRIMITIVES_TORSION_HPP

#include "primitives/Atom.hpp"

#include "types/TorsionType.hpp"

namespace oopse {

/**
 * @class Torsion Torsion.hpp "types/Torsion.hpp"
 */
class Torsion {
    public:
        Torsion(Atom* atom1, Atom* atom2, Atom* atom3, Atom* atom4, TorsionType* tt);

        virtual void calcForce();
        
        double getPotential() {
            return potential_;
        }

        Atom* getAtomA() {
            return atom1_;
        }

        Atom* getAtomB() {
            return atom2_;
        }

        Atom* getAtomC() {
            return atom3_;
        }

        Atom* getAtomD() {
            return atom4_;
        }

        TorsionType * getTorsionType() {
            return torsionType_;
        }
        
    protected:

        Atom* atom1_;
        Atom* atom2_;
        Atom* atom3_;
        Atom* atom4_;

        TorsionType* torsionType_;

        double potential_;
};    

}
#endif //PRIMITIVES_TORSION_HPP
Revision:	1930
Committed:	Wed Jan 12 22:41:40 2005 UTC (19 years, 5 months ago) by gezelter
File size:	3164 byte(s)
Log Message:	merging new_design branch into OOPSE-2.0
#	User	Rev	Content
1	gezelter	1930	/*
2			* 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			* 1. Acknowledgement of the program authors must be made in any
10			* publication of scientific results based in part on use of the
11			* program. An acceptable form of acknowledgement is citation of
12			* the article in which the program was described (Matthew
13			* A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher
14			* J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented
15			* Parallel Simulation Engine for Molecular Dynamics,"
16			* J. Comput. Chem. 26, pp. 252-271 (2005))
17			*
18			* 2. Redistributions of source code must retain the above copyright
19			* notice, this list of conditions and the following disclaimer.
20			*
21			* 3. Redistributions in binary form must reproduce the above copyright
22			* notice, this list of conditions and the following disclaimer in the
23			* documentation and/or other materials provided with the
24			* distribution.
25			*
26			* This software is provided "AS IS," without a warranty of any
27			* kind. All express or implied conditions, representations and
28			* warranties, including any implied warranty of merchantability,
29			* fitness for a particular purpose or non-infringement, are hereby
30			* excluded. The University of Notre Dame and its licensors shall not
31			* be liable for any damages suffered by licensee as a result of
32			* using, modifying or distributing the software or its
33			* derivatives. In no event will the University of Notre Dame or its
34			* licensors be liable for any lost revenue, profit or data, or for
35			* direct, indirect, special, consequential, incidental or punitive
36			* damages, however caused and regardless of the theory of liability,
37			* arising out of the use of or inability to use software, even if the
38			* University of Notre Dame has been advised of the possibility of
39			* such damages.
40			*/
41
42			/**
43			* @file Torsion.hpp
44			* @author tlin
45			* @date 11/01/2004
46			* @version 1.0
47			*/
48
49			#ifndef PRIMITIVES_TORSION_HPP
50			#define PRIMITIVES_TORSION_HPP
51
52			#include "primitives/Atom.hpp"
53
54			#include "types/TorsionType.hpp"
55
56			namespace oopse {
57
58			/**
59			* @class Torsion Torsion.hpp "types/Torsion.hpp"
60			*/
61			class Torsion {
62			public:
63			Torsion(Atom* atom1, Atom* atom2, Atom* atom3, Atom* atom4, TorsionType* tt);
64
65			virtual void calcForce();
66
67			double getPotential() {
68			return potential_;
69			}
70
71			Atom* getAtomA() {
72			return atom1_;
73			}
74
75			Atom* getAtomB() {
76			return atom2_;
77			}
78
79			Atom* getAtomC() {
80			return atom3_;
81			}
82
83			Atom* getAtomD() {
84			return atom4_;
85			}
86
87			TorsionType * getTorsionType() {
88			return torsionType_;
89			}
90
91			protected:
92
93			Atom* atom1_;
94			Atom* atom2_;
95			Atom* atom3_;
96			Atom* atom4_;
97
98			TorsionType* torsionType_;
99
100			double potential_;
101			};
102
103			}
104			#endif //PRIMITIVES_TORSION_HPP