src/types/HarmonicBendType.hpp

/*
 * Copyright (c) 2005 The University of Notre Dame. All Rights Reserved.
 *
 * The University of Notre Dame grants you ("Licensee") a
 * non-exclusive, royalty free, license to use, modify and
 * redistribute this software in source and binary code form, provided
 * that the following conditions are met:
 *
 * 1. Acknowledgement of the program authors must be made in any
 *    publication of scientific results based in part on use of the
 *    program.  An acceptable form of acknowledgement is citation of
 *    the article in which the program was described (Matthew
 *    A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher
 *    J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented
 *    Parallel Simulation Engine for Molecular Dynamics,"
 *    J. Comput. Chem. 26, pp. 252-271 (2005))
 *
 * 2. Redistributions of source code must retain the above copyright
 *    notice, this list of conditions and the following disclaimer.
 *
 * 3. Redistributions in binary form must reproduce the above copyright
 *    notice, this list of conditions and the following disclaimer in the
 *    documentation and/or other materials provided with the
 *    distribution.
 *
 * This software is provided "AS IS," without a warranty of any
 * kind. All express or implied conditions, representations and
 * warranties, including any implied warranty of merchantability,
 * fitness for a particular purpose or non-infringement, are hereby
 * excluded.  The University of Notre Dame and its licensors shall not
 * be liable for any damages suffered by licensee as a result of
 * using, modifying or distributing the software or its
 * derivatives. In no event will the University of Notre Dame or its
 * licensors be liable for any lost revenue, profit or data, or for
 * direct, indirect, special, consequential, incidental or punitive
 * damages, however caused and regardless of the theory of liability,
 * arising out of the use of or inability to use software, even if the
 * University of Notre Dame has been advised of the possibility of
 * such damages.
 */
 
/**
 * @file HarmonicBendType.hpp
 * @author    tlin
 * @date  11/01/2004
 * @version 1.0
 */ 
 
#ifndef TYPES_HARMONICBENDTYPE_HPP
#define TYPES_HARMONICBENDTYPE_HPP

#include "types/BendType.hpp"

namespace oopse {
  /**
   * @class HarmonicBendType 
   *
   * @todo documentation
   */
  class HarmonicBendType : public BendType {

  public:

    HarmonicBendType(double theta, double k) : BendType(theta) , k_(k){
    }

    void setForceConstant(double k) {k_ = k; }

    double getForceConstant() {return k_;}

    void calcForce(double theta, double& V, double& dVdr) {
      double delta = theta - theta0_;

      V = 0.5 * k_ * delta * delta;
      dVdr = k_ * delta;
    }
                
  private:
    double k_;

  };

}//end namespace oopse
#endif //TYPES_HARMONICBENDTYPE_HPP

Revision:	2204
Committed:	Fri Apr 15 22:04:00 2005 UTC (19 years, 2 months ago) by gezelter
File size:	2869 byte(s)
Log Message:	xemacs has been drafted to perform our indentation services
#	User	Rev	Content
1	gezelter	2204	/*
2	gezelter	1930	* 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. Acknowledgement of the program authors must be made in any
10			* publication of scientific results based in part on use of the
11			* program. An acceptable form of acknowledgement is citation of
12			* the article in which the program was described (Matthew
13			* A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher
14			* J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented
15			* Parallel Simulation Engine for Molecular Dynamics,"
16			* J. Comput. Chem. 26, pp. 252-271 (2005))
17			*
18			* 2. Redistributions of source code must retain the above copyright
19			* notice, this list of conditions and the following disclaimer.
20			*
21			* 3. Redistributions in binary form must reproduce the above copyright
22			* notice, this list of conditions and the following disclaimer in the
23			* documentation and/or other materials provided with the
24			* distribution.
25			*
26			* This software is provided "AS IS," without a warranty of any
27			* kind. All express or implied conditions, representations and
28			* warranties, including any implied warranty of merchantability,
29			* fitness for a particular purpose or non-infringement, are hereby
30			* excluded. The University of Notre Dame and its licensors shall not
31			* be liable for any damages suffered by licensee as a result of
32			* using, modifying or distributing the software or its
33			* derivatives. In no event will the University of Notre Dame or its
34			* licensors be liable for any lost revenue, profit or data, or for
35			* direct, indirect, special, consequential, incidental or punitive
36			* damages, however caused and regardless of the theory of liability,
37			* arising out of the use of or inability to use software, even if the
38			* University of Notre Dame has been advised of the possibility of
39			* such damages.
40			*/
41
42			/**
43			* @file HarmonicBendType.hpp
44			* @author tlin
45			* @date 11/01/2004
46			* @version 1.0
47			*/
48
49			#ifndef TYPES_HARMONICBENDTYPE_HPP
50			#define TYPES_HARMONICBENDTYPE_HPP
51
52			#include "types/BendType.hpp"
53
54			namespace oopse {
55	gezelter	2204	/**
56			* @class HarmonicBendType
57			*
58			* @todo documentation
59			*/
60			class HarmonicBendType : public BendType {
61	gezelter	1930
62	gezelter	2204	public:
63	gezelter	1930
64	gezelter	2204	HarmonicBendType(double theta, double k) : BendType(theta) , k_(k){
65			}
66	gezelter	1930
67	gezelter	2204	void setForceConstant(double k) {k_ = k; }
68	gezelter	1930
69	gezelter	2204	double getForceConstant() {return k_;}
70	gezelter	1930
71	gezelter	2204	void calcForce(double theta, double& V, double& dVdr) {
72			double delta = theta - theta0_;
73	gezelter	1930
74	gezelter	2204	V = 0.5 * k_ * delta * delta;
75			dVdr = k_ * delta;
76			}
77	gezelter	1930
78	gezelter	2204	private:
79			double k_;
80	gezelter	1930
81	gezelter	2204	};
82	gezelter	1930
83			}//end namespace oopse
84			#endif //TYPES_HARMONICBENDTYPE_HPP
85