src/primitives/Inversion.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. Redistributions of source code must retain the above copyright
 *    notice, this list of conditions and the following disclaimer.
 *
 * 2. 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.
 *
 * SUPPORT OPEN SCIENCE!  If you use OpenMD or its source code in your
 * research, please cite the appropriate papers when you publish your
 * work.  Good starting points are:
 *                                                                      
 * [1]  Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).             
 * [2]  Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).          
 * [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008).          
 * [4]  Vardeman & Gezelter, in progress (2009).                        
 */
 
/**
 * @file Inversion.hpp
 * @author    tlin
 * @date  11/01/2004
 * @version 1.0
 */

#ifndef PRIMITIVES_INVERSION_HPP
#define PRIMITIVES_INVERSION_HPP

#include "primitives/Atom.hpp"

#include "types/InversionType.hpp"

namespace OpenMD {
  struct InversionData {
    RealType angle;
    RealType potential;
  };

  struct InversionDataSet {
    RealType deltaV;
    InversionData prev;
    InversionData curr;
  };

  
  /**
   * @class Inversion Inversion.hpp "primitives/Inversion.hpp"
   */
  class Inversion {
  public:
    Inversion(Atom* atom1, Atom* atom2, Atom* atom3, Atom* atom4, InversionType* it);
    virtual ~Inversion() {}
    virtual void calcForce(RealType& angle);
        
    RealType getPotential() {
      return potential_;
    }

    Atom* getAtomA() {
      return atom1_;
    }

    Atom* getAtomB() {
      return atom2_;
    }

    Atom* getAtomC() {
      return atom3_;
    }

    Atom* getAtomD() {
      return atom4_;
    }

    InversionType * getInversionType() {
      return inversionType_;
    }
        
  protected:

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

    InversionType* inversionType_;

    RealType potential_;
  };    

}
#endif //PRIMITIVES_INVERSION_HPP
Revision:	1390
Committed:	Wed Nov 25 20:02:06 2009 UTC (15 years, 5 months ago) by gezelter
Original Path:	*trunk/src/primitives/Inversion.hpp*
File size:	3358 byte(s)
Log Message:	Almost all of the changes necessary to create OpenMD out of our old project (OOPSE-4)
#	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. Redistributions of source code must retain the above copyright
10	* notice, this list of conditions and the following disclaimer.
11	*
12	* 2. Redistributions in binary form must reproduce the above copyright
13	* notice, this list of conditions and the following disclaimer in the
14	* documentation and/or other materials provided with the
15	* distribution.
16	*
17	* This software is provided "AS IS," without a warranty of any
18	* kind. All express or implied conditions, representations and
19	* warranties, including any implied warranty of merchantability,
20	* fitness for a particular purpose or non-infringement, are hereby
21	* excluded. The University of Notre Dame and its licensors shall not
22	* be liable for any damages suffered by licensee as a result of
23	* using, modifying or distributing the software or its
24	* derivatives. In no event will the University of Notre Dame or its
25	* licensors be liable for any lost revenue, profit or data, or for
26	* direct, indirect, special, consequential, incidental or punitive
27	* damages, however caused and regardless of the theory of liability,
28	* arising out of the use of or inability to use software, even if the
29	* University of Notre Dame has been advised of the possibility of
30	* such damages.
31	*
32	* SUPPORT OPEN SCIENCE! If you use OpenMD or its source code in your
33	* research, please cite the appropriate papers when you publish your
34	* work. Good starting points are:
35	*
36	* [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).
37	* [2] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).
38	* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008).
39	* [4] Vardeman & Gezelter, in progress (2009).
40	*/
41
42	/**
43	* @file Inversion.hpp
44	* @author tlin
45	* @date 11/01/2004
46	* @version 1.0
47	*/
48
49	#ifndef PRIMITIVES_INVERSION_HPP
50	#define PRIMITIVES_INVERSION_HPP
51
52	#include "primitives/Atom.hpp"
53
54	#include "types/InversionType.hpp"
55
56	namespace OpenMD {
57	struct InversionData {
58	RealType angle;
59	RealType potential;
60	};
61
62	struct InversionDataSet {
63	RealType deltaV;
64	InversionData prev;
65	InversionData curr;
66	};
67
68
69	/**
70	* @class Inversion Inversion.hpp "primitives/Inversion.hpp"
71	*/
72	class Inversion {
73	public:
74	Inversion(Atom* atom1, Atom* atom2, Atom* atom3, Atom* atom4, InversionType* it);
75	virtual ~Inversion() {}
76	virtual void calcForce(RealType& angle);
77
78	RealType 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	InversionType * getInversionType() {
99	return inversionType_;
100	}
101
102	protected:
103
104	Atom* atom1_;
105	Atom* atom2_;
106	Atom* atom3_;
107	Atom* atom4_;
108
109	InversionType* inversionType_;
110
111	RealType potential_;
112	};
113
114	}
115	#endif //PRIMITIVES_INVERSION_HPP