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root/OpenMD/branches/development/src/primitives/Bond.hpp
Revision: 1465
Committed: Fri Jul 9 23:08:25 2010 UTC (14 years, 9 months ago) by chuckv
File size: 3480 byte(s)
Log Message:
Creating busticated version of OpenMD

File Contents

# Content
1 /*
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. Redistributions of source code must retain the above copyright
10 * notice, this list of conditions and the following disclaimer.
11 *
12 * 2. Redistributions in binary form must reproduce the above copyright
13 * notice, this list of conditions and the following disclaimer in the
14 * documentation and/or other materials provided with the
15 * distribution.
16 *
17 * This software is provided "AS IS," without a warranty of any
18 * kind. All express or implied conditions, representations and
19 * warranties, including any implied warranty of merchantability,
20 * fitness for a particular purpose or non-infringement, are hereby
21 * excluded. The University of Notre Dame and its licensors shall not
22 * be liable for any damages suffered by licensee as a result of
23 * using, modifying or distributing the software or its
24 * derivatives. In no event will the University of Notre Dame or its
25 * licensors be liable for any lost revenue, profit or data, or for
26 * direct, indirect, special, consequential, incidental or punitive
27 * damages, however caused and regardless of the theory of liability,
28 * arising out of the use of or inability to use software, even if the
29 * University of Notre Dame has been advised of the possibility of
30 * such damages.
31 *
32 * SUPPORT OPEN SCIENCE! If you use OpenMD or its source code in your
33 * research, please cite the appropriate papers when you publish your
34 * work. Good starting points are:
35 *
36 * [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).
37 * [2] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).
38 * [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008).
39 * [4] Vardeman & Gezelter, in progress (2009).
40 */
41
42 /**
43 * @file Bond.hpp
44 * @author tlin
45 * @date 11/01/2004
46 * @version 1.0
47 */
48
49
50 #ifndef PRIMITIVES_BOND_HPP
51 #define PRIMITIVES_BOND_HPP
52
53 #include "primitives/Atom.hpp"
54 #include "types/BondType.hpp"
55
56 namespace OpenMD {
57
58 class Bond {
59 public:
60 Bond(Atom* atom1, Atom* atom2, BondType* bt) : atom1_(atom1),
61 atom2_(atom2),
62 bondType_(bt) {}
63 virtual ~Bond() {}
64 void calcForce() {
65 RealType len;
66 RealType dvdr;
67 Vector3d r12;
68 Vector3d force;
69
70 r12 = atom2_->getPos() - atom1_->getPos();
71 len = r12.length();
72 bondType_->calcForce(len, potential_, dvdr);
73
74 force = r12 * (-dvdr / len);
75
76 atom1_->addFrc(-force);
77 atom2_->addFrc(force);
78
79 atom1_->addParticlePot(potential_);
80 atom2_->addParticlePot(potential_);
81 }
82
83 RealType getPotential() {
84 return potential_;
85 }
86
87 Atom* getAtomA() {
88 return atom1_;
89 }
90
91 Atom* getAtomB() {
92 return atom2_;
93 }
94
95 BondType* getBondType() {
96 return bondType_;
97 }
98
99 private:
100 RealType potential_;
101 Atom* atom1_;
102 Atom* atom2_;
103 BondType* bondType_; /**< bond type */
104
105 };
106 } //end namespace OpenMD
107 #endif //PRIMITIVES_BOND_HPP

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