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

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();
    protected:

        Atom* atom1;
        Atom* atom2;
        Atom* atom3;
        Atom* atom4;
        TorsionType* torsionType_;

        double potential;
};    

}
#endif //PRIMITIVES_TORSION_HPP
Revision:	1694
Committed:	Mon Nov 1 21:40:42 2004 UTC (19 years, 8 months ago) by tim
File size:	1757 byte(s)
Log Message:	add initial version of Bond, Bend and Torsion.
#	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			namespace oopse {
37
38			/**
39			* @class Torsion Torsion.hpp "types/Torsion.hpp"
40			*/
41			class Torsion {
42			public:
43			Torsion(Atom* atom1, Atom* atom2, Atom* atom3, Atom* atom4, TorsionType* tt);
44
45			virtual void calcForce();
46			double getPotential();
47			protected:
48
49			Atom* atom1;
50			Atom* atom2;
51			Atom* atom3;
52			Atom* atom4;
53			TorsionType* torsionType_;
54
55			double potential;
56			};
57
58			}
59			#endif //PRIMITIVES_TORSION_HPP