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root/group/branches/new_design/OOPSE-3.0/src/types/HarmonicBendType.hpp
Revision: 1746
Committed: Wed Nov 17 06:37:56 2004 UTC (19 years, 8 months ago) by tim
File size: 1976 byte(s)
Log Message:
add  PolynomialBondType, PolynomialBendType, PolynomialTorsionType, HarmonicBendType and CharmmTorsionType. Need to refine the design and add document for them

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 HarmonicBendType.hpp
28 * @author tlin
29 * @date 11/01/2004
30 * @version 1.0
31 */
32
33 #ifndef TYPES_HARMONICBENDTYPE_HPP
34 #define TYPES_HARMONICBENDTYPE_HPP
35
36 #include "types/BendType.hpp"
37
38 namespace oopse {
39 /**
40 * @class HarmonicBendType
41 *
42 * @todo documentation
43 */
44 class HarmonicBendType : public BendType {
45
46 public:
47
48 HarmonicBendType(double theta, double k) : BendType(theta) , k_(k){
49 }
50
51 void setForceConstant(double k) {k_ = k; }
52
53 double getForceConstant() {return k_;}
54
55 void calcForce(double theta, double& V, double& dVdr) {
56 double delta = theta - theta0_;
57
58 V = 0.5 * k_ * delta * delta;
59 dVdr = k_ * delta;
60 }
61
62 private:
63 double k_;
64
65 };
66
67 }//end namespace oopse
68 #endif //TYPES_HARMONICBENDTYPE_HPP
69