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root/group/branches/new_design/OOPSE-3.0/src/primitives/Bond.hpp
Revision: 1857
Committed: Mon Dec 6 20:15:02 2004 UTC (19 years, 7 months ago) by tim
File size: 2411 byte(s)
Log Message:
short range interaction for butane is correct.Still something wrong with long range one

File Contents

# Content
1 /*
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 #include "primitives/Atom.hpp"
38 #include "types/BondType.hpp"
39
40 namespace oopse {
41
42 class Bond {
43 public:
44 Bond(Atom* atom1, Atom* atom2, BondType* bt) : atom1_(atom1), atom2_(atom2), bondType_(bt) {}
45
46 void calcForce() {
47 double len;
48 double dvdr;
49 Vector3d r12;
50 Vector3d force;
51
52 r12 = atom2_->getPos() - atom1_->getPos();
53 len = r12.length();
54 bondType_->calcForce(len, potential_, dvdr);
55
56 force = r12 * (-dvdr / len);
57
58 atom1_->addFrc(-force);
59 atom2_->addFrc(force);
60 }
61
62 double getPotential() {
63 return potential_;
64 }
65
66 Atom* getAtomA() {
67 return atom1_;
68 }
69
70 Atom* getAtomB() {
71 return atom2_;
72 }
73
74 BondType* getBondType() {
75 return bondType_;
76 }
77 private:
78
79 BondType* bondType_; /**< bond type */
80 Atom* atom1_;
81 Atom* atom2_;
82 double potential_;
83 };
84
85
86
87 } //end namespace oopse
88 #endif //PRIMITIVES_BOND_HPP

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