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

#ifndef PRIMITIVES_TORSION_HPP
#define PRIMITIVES_TORSION_HPP

#include "primitives/Atom.hpp"

#include "types/TorsionType.hpp"

namespace oopse {
struct TorsionData {
    double angle;
    double potential;
};

struct TorsionDataSet {
    double deltaV;
    TorsionData prev;
    TorsionData curr;
};


  /**
   * @class Torsion Torsion.hpp "types/Torsion.hpp"
   */
  class Torsion {
  public:
    Torsion(Atom* atom1, Atom* atom2, Atom* atom3, Atom* atom4, TorsionType* tt);
    virtual ~Torsion() {}
    virtual void calcForce(double& angle);
        
    double getPotential() {
      return potential_;
    }

    Atom* getAtomA() {
      return atom1_;
    }

    Atom* getAtomB() {
      return atom2_;
    }

    Atom* getAtomC() {
      return atom3_;
    }

    Atom* getAtomD() {
      return atom4_;
    }

    TorsionType * getTorsionType() {
      return torsionType_;
    }
        
  protected:

    Atom* atom1_;
    Atom* atom2_;
    Atom* atom3_;
    Atom* atom4_;

    TorsionType* torsionType_;

    double potential_;
  };    

}
#endif //PRIMITIVES_TORSION_HPP
Revision:	2448
Committed:	Wed Nov 16 23:10:02 2005 UTC (18 years, 7 months ago) by tim
File size:	3247 byte(s)
Log Message:	OptionSectionParser get compiled
#	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 Torsion.hpp
44	* @author tlin
45	* @date 11/01/2004
46	* @version 1.0
47	*/
48
49	#ifndef PRIMITIVES_TORSION_HPP
50	#define PRIMITIVES_TORSION_HPP
51
52	#include "primitives/Atom.hpp"
53
54	#include "types/TorsionType.hpp"
55
56	namespace oopse {
57	struct TorsionData {
58	double angle;
59	double potential;
60	};
61
62	struct TorsionDataSet {
63	double deltaV;
64	TorsionData prev;
65	TorsionData curr;
66	};
67
68
69	/**
70	* @class Torsion Torsion.hpp "types/Torsion.hpp"
71	*/
72	class Torsion {
73	public:
74	Torsion(Atom* atom1, Atom* atom2, Atom* atom3, Atom* atom4, TorsionType* tt);
75	virtual ~Torsion() {}
76	virtual void calcForce(double& angle);
77
78	double getPotential() {
79	return potential_;
80	}
81
82	Atom* getAtomA() {
83	return atom1_;
84	}
85
86	Atom* getAtomB() {
87	return atom2_;
88	}
89
90	Atom* getAtomC() {
91	return atom3_;
92	}
93
94	Atom* getAtomD() {
95	return atom4_;
96	}
97
98	TorsionType * getTorsionType() {
99	return torsionType_;
100	}
101
102	protected:
103
104	Atom* atom1_;
105	Atom* atom2_;
106	Atom* atom3_;
107	Atom* atom4_;
108
109	TorsionType* torsionType_;
110
111	double potential_;
112	};
113
114	}
115	#endif //PRIMITIVES_TORSION_HPP