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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, 9 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

# User Rev Content
1 tim 1746 /*
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