src/types/BondType.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 BondType.hpp
 * @author    tlin
 * @date  11/01/2004
 * @version 1.0
 */ 

#ifndef TYPES_BONDTYPE_HPP
#define TYPES_BONDTYPE_HPP

namespace oopse {
  
  /**
   * @class BondType BondType.hpp "types/BondType.hpp"
   * BondType class is responsible for calculating the force and
   * energy of the bond
   */
  class BondType {
  public:
    BondType(RealType myR0) : r0(myR0) {}
    virtual ~BondType() {}
    
    virtual void calcForce(RealType r, RealType& V, RealType& dVdr) = 0;
    RealType getEquilibriumBondLength() {return r0;}
    void setEquilibriumBondLength(RealType myR0) { r0 = myR0; }
    
  protected:        
    RealType r0; /**equilibrium bond length< */
  };    
  
  
} //end namespace oopse
#endif //TYPES_BONDTYPE_HPP    
Revision:	3173
Committed:	Fri Jul 13 18:10:52 2007 UTC (16 years, 11 months ago) by gezelter
File size:	2834 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	/**
43	* @file BondType.hpp
44	* @author tlin
45	* @date 11/01/2004
46	* @version 1.0
47	*/
48
49	#ifndef TYPES_BONDTYPE_HPP
50	#define TYPES_BONDTYPE_HPP
51
52	namespace oopse {
53
54	/**
55	* @class BondType BondType.hpp "types/BondType.hpp"
56	* BondType class is responsible for calculating the force and
57	* energy of the bond
58	*/
59	class BondType {
60	public:
61	BondType(RealType myR0) : r0(myR0) {}
62	virtual ~BondType() {}
63
64	virtual void calcForce(RealType r, RealType& V, RealType& dVdr) = 0;
65	RealType getEquilibriumBondLength() {return r0;}
66	void setEquilibriumBondLength(RealType myR0) { r0 = myR0; }
67
68	protected:
69	RealType r0; /*equilibrium bond length< /
70	};
71
72
73	} //end namespace oopse
74	#endif //TYPES_BONDTYPE_HPP