src/types/HarmonicBondType.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.
 */
 
#ifndef TYPES_HARMONICBONDTYPE_HPP
#define TYPES_HARMONICBONDTYPE_HPP

#include "types/BondType.hpp"

namespace oopse {
  /**
   * @class HarmonicBondType 
   *
   * HarmonicBondType is the basic OOPSE bond type.
   * Formula is V = 0.5* k(r -r0)^2
   */
  class HarmonicBondType : public BondType {
    
  public:
    
    HarmonicBondType(RealType myR0, RealType myK) : BondType(myR0) {
      k = myK;
    }
    
    void setForceConstant(RealType myK) {k = myK; }
    
    RealType getForceConstant() {return k;}
    
    virtual void calcForce(RealType r, RealType& V, RealType& dVdr) {
      RealType dr;
      
      dr = r - r0;
      
      V = 0.5 * k * dr * dr;
      dVdr = k * dr;
    }
                
  private:
    
    RealType k;
    
  };
}
#endif
Revision:	3173
Committed:	Fri Jul 13 18:10:52 2007 UTC (16 years, 11 months ago) by gezelter
File size:	2843 byte(s)
Log Message:	Just some formatting fixes
#	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. 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	#ifndef TYPES_HARMONICBONDTYPE_HPP
43	#define TYPES_HARMONICBONDTYPE_HPP
44
45	#include "types/BondType.hpp"
46
47	namespace oopse {
48	/**
49	* @class HarmonicBondType
50	*
51	* HarmonicBondType is the basic OOPSE bond type.
52	* Formula is V = 0.5* k(r -r0)^2
53	*/
54	class HarmonicBondType : public BondType {
55
56	public:
57
58	HarmonicBondType(RealType myR0, RealType myK) : BondType(myR0) {
59	k = myK;
60	}
61
62	void setForceConstant(RealType myK) {k = myK; }
63
64	RealType getForceConstant() {return k;}
65
66	virtual void calcForce(RealType r, RealType& V, RealType& dVdr) {
67	RealType dr;
68
69	dr = r - r0;
70
71	V = 0.5 * k * dr * dr;
72	dVdr = k * dr;
73	}
74
75	private:
76
77	RealType k;
78
79	};
80	}
81	#endif