src/primitives/Torsion.hpp

/*
 * Copyright (C) 2000-2004  Object Oriented Parallel Simulation Engine (OOPSE) project
 * 
 * Contact: oopse@oopse.org
 * 
 * This program is free software; you can redistribute it and/or
 * modify it under the terms of the GNU Lesser General Public License
 * as published by the Free Software Foundation; either version 2.1
 * of the License, or (at your option) any later version.
 * All we ask is that proper credit is given for our work, which includes
 * - but is not limited to - adding the above copyright notice to the beginning
 * of your source code files, and to any copyright notice that you may distribute
 * with programs based on this work.
 * 
 * This program is distributed in the hope that it will be useful,
 * but WITHOUT ANY WARRANTY; without even the implied warranty of
 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
 * GNU Lesser General Public License for more details.
 * 
 * You should have received a copy of the GNU Lesser General Public License
 * along with this program; if not, write to the Free Software
 * Foundation, Inc., 59 Temple Place - Suite 330, Boston, MA  02111-1307, USA.
 *
 */

/**
 * @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:	1843
Committed:	Fri Dec 3 21:30:30 2004 UTC (19 years, 7 months ago) by tim
File size:	2234 byte(s)
Log Message:	more missing function get implemented
#	User	Rev	Content
1	tim	1694	/*
2			* Copyright (C) 2000-2004 Object Oriented Parallel Simulation Engine (OOPSE) project
3			*
4			* Contact: oopse@oopse.org
5			*
6			* This program is free software; you can redistribute it and/or
7			* modify it under the terms of the GNU Lesser General Public License
8			* as published by the Free Software Foundation; either version 2.1
9			* of the License, or (at your option) any later version.
10			* All we ask is that proper credit is given for our work, which includes
11			* - but is not limited to - adding the above copyright notice to the beginning
12			* of your source code files, and to any copyright notice that you may distribute
13			* with programs based on this work.
14			*
15			* This program is distributed in the hope that it will be useful,
16			* but WITHOUT ANY WARRANTY; without even the implied warranty of
17			* MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
18			* GNU Lesser General Public License for more details.
19			*
20			* You should have received a copy of the GNU Lesser General Public License
21			* along with this program; if not, write to the Free Software
22			* Foundation, Inc., 59 Temple Place - Suite 330, Boston, MA 02111-1307, USA.
23			*
24			*/
25
26			/**
27			* @file Torsion.hpp
28			* @author tlin
29			* @date 11/01/2004
30			* @version 1.0
31			*/
32
33			#ifndef PRIMITIVES_TORSION_HPP
34			#define PRIMITIVES_TORSION_HPP
35
36	tim	1782	#include "primitives/Atom.hpp"
37
38	tim	1695	#include "types/TorsionType.hpp"
39
40	tim	1694	namespace oopse {
41
42			/**
43			* @class Torsion Torsion.hpp "types/Torsion.hpp"
44			*/
45			class Torsion {
46			public:
47			Torsion(Atom* atom1, Atom* atom2, Atom* atom3, Atom* atom4, TorsionType* tt);
48
49			virtual void calcForce();
50	tim	1803
51	tim	1843	double getPotential() {
52			return potential_;
53			}
54	tim	1803
55			Atom* getAtomA() {
56			return atom1_;
57			}
58
59			Atom* getAtomB() {
60			return atom2_;
61			}
62
63			Atom* getAtomC() {
64			return atom3_;
65			}
66
67			Atom* getAtomD() {
68			return atom4_;
69			}
70
71			TorsionType * getTorsionType() {
72			return torsionType_;
73			}
74	tim	1742
75	tim	1694	protected:
76
77	tim	1742	Atom* atom1_;
78			Atom* atom2_;
79			Atom* atom3_;
80			Atom* atom4_;
81
82	tim	1694	TorsionType* torsionType_;
83
84	tim	1742	double potential_;
85	tim	1694	};
86
87			}
88			#endif //PRIMITIVES_TORSION_HPP