src/primitives/Bend.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 Bend.hpp
 * @author    tlin
 * @date  11/01/2004
 * @version 1.0
 */ 


#ifndef PRIMITIVES_BEND_HPP
#define PRIMITIVES_BEND_HPP
#include "primitives/Atom.hpp"
#include "types/BendType.hpp"
namespace oopse {
struct BendData {
    double angle;
    double potential;
};

struct BendDataSet {
    double deltaV;
    BendData prev;
    BendData curr;
};

  class Bend {
  public:
    Bend(Atom* atom1, Atom* atom2, Atom* atom3, BendType* bt)
      : atom1_(atom1), atom2_(atom2), atom3_(atom3), bendType_(bt) {}

    virtual ~Bend() {}
    virtual void calcForce(double& angle);
        
    double getPotential() {
      return potential_;
    }

    Atom* getAtomA() {
      return atom1_;
    }

    Atom* getAtomB() {
      return atom2_;
    }

    Atom* getAtomC() {
      return atom3_;
    }

    BendType * getBendType() {
      return bendType_;
    }

  protected:
        
    double potential_;
    Atom* atom1_;
    Atom* atom2_;
    Atom* atom3_;
    BendType* bendType_; /**< bend type */

  };    


} //end namespace oopse
#endif //PRIMITIVES_BEND_HPP

Revision:	2448
Committed:	Wed Nov 16 23:10:02 2005 UTC (18 years, 7 months ago) by tim
File size:	3157 byte(s)
Log Message:	OptionSectionParser get compiled
#	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 Bend.hpp
44			* @author tlin
45			* @date 11/01/2004
46			* @version 1.0
47			*/
48
49
50			#ifndef PRIMITIVES_BEND_HPP
51			#define PRIMITIVES_BEND_HPP
52			#include "primitives/Atom.hpp"
53			#include "types/BendType.hpp"
54			namespace oopse {
55	tim	2448	struct BendData {
56			double angle;
57			double potential;
58			};
59	gezelter	1930
60	tim	2448	struct BendDataSet {
61			double deltaV;
62			BendData prev;
63			BendData curr;
64			};
65
66	gezelter	2204	class Bend {
67			public:
68			Bend(Atom* atom1, Atom* atom2, Atom* atom3, BendType* bt)
69			: atom1_(atom1), atom2_(atom2), atom3_(atom3), bendType_(bt) {}
70	gezelter	1930
71	gezelter	2204	virtual ~Bend() {}
72	tim	2448	virtual void calcForce(double& angle);
73	gezelter	1930
74	gezelter	2204	double getPotential() {
75			return potential_;
76			}
77	gezelter	1930
78	gezelter	2204	Atom* getAtomA() {
79			return atom1_;
80			}
81	gezelter	1930
82	gezelter	2204	Atom* getAtomB() {
83			return atom2_;
84			}
85	gezelter	1930
86	gezelter	2204	Atom* getAtomC() {
87			return atom3_;
88			}
89	gezelter	1930
90	gezelter	2204	BendType * getBendType() {
91			return bendType_;
92			}
93	gezelter	1930
94	gezelter	2204	protected:
95	gezelter	1930
96	gezelter	2204	double potential_;
97			Atom* atom1_;
98			Atom* atom2_;
99			Atom* atom3_;
100			BendType* bendType_; /*< bend type /
101	gezelter	1930
102	gezelter	2204	};
103	gezelter	1930
104
105
106			} //end namespace oopse
107			#endif //PRIMITIVES_BEND_HPP
108