src/primitives/Bond.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 Bond.hpp
 * @author    tlin
 * @date  11/01/2004
 * @version 1.0
 */ 


#ifndef PRIMITIVES_BOND_HPP
#define PRIMITIVES_BOND_HPP

#include "types/BondType.hpp"

namespace oopse {

class Bond {
    public:
        Bond(Atom* atom1, Atom* atom2, BondType* bt);

        void calcForce() {
            double len;
            double dvdr;
            Vector3d r12;
            Vector3d force;

            r12 = atom2_->getPos() - atom1_->getPos();
            len = r12.length();            
            bondType_->calcForce(len,  potential_, dvdr);

            force = r12 * (-dvdr / len);
            
            atom1_->addFrc(force);
            atom2_->addFrc(-force);
       }
        
        double getPotential() {
            return potential_;
        }

    private:
        
        BondType* bondType_; /**< bond type */
        Atom* atom1_;
        Atom* atom2_;
        double potential_;
};    


} //end namespace oopse
#endif //PRIMITIVES_BOND_HPP
Revision:	1747
Committed:	Wed Nov 17 18:58:49 2004 UTC (19 years, 9 months ago) by tim
File size:	2128 byte(s)
Log Message:	more types stuff and Chebyshev Polynomial
#	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 Bond.hpp
28			* @author tlin
29			* @date 11/01/2004
30			* @version 1.0
31			*/
32
33
34			#ifndef PRIMITIVES_BOND_HPP
35			#define PRIMITIVES_BOND_HPP
36
37	tim	1695	#include "types/BondType.hpp"
38
39	tim	1694	namespace oopse {
40
41			class Bond {
42			public:
43			Bond(Atom* atom1, Atom* atom2, BondType* bt);
44
45			void calcForce() {
46			double len;
47	tim	1747	double dvdr;
48	tim	1694	Vector3d r12;
49			Vector3d force;
50
51	tim	1747	r12 = atom2_->getPos() - atom1_->getPos();
52	tim	1694	len = r12.length();
53	tim	1747	bondType_->calcForce(len, potential_, dvdr);
54	tim	1694
55	tim	1747	force = r12 * (-dvdr / len);
56	tim	1694
57	tim	1747	atom1_->addFrc(force);
58			atom2_->addFrc(-force);
59	tim	1694	}
60
61			double getPotential() {
62	tim	1747	return potential_;
63	tim	1694	}
64
65			private:
66	tim	1747
67	tim	1694	BondType* bondType_; /*< bond type /
68	tim	1747	Atom* atom1_;
69			Atom* atom2_;
70			double potential_;
71	tim	1694	};
72
73
74
75			} //end namespace oopse
76			#endif //PRIMITIVES_BOND_HPP