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, 234107 (2008).          
 * [4]  Kuang & Gezelter,  J. Chem. Phys. 133, 164101 (2010).
 * [5]  Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
 */
 
/**
 * @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, bool doParticlePot);
        
    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_;
    InversionKey inversionKey_;

    RealType potential_;
  };    

}
#endif //PRIMITIVES_INVERSION_HPP
Revision:	1890
Committed:	Tue Jun 18 21:06:25 2013 UTC (11 years, 10 months ago) by gezelter
File size:	3474 byte(s)
Log Message:	Adding HarmonicInversionType for GROMOS and CHARMM style force fields.
#	User	Rev	Content
1	cli2	1275	/*
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	gezelter	1390	* 1. Redistributions of source code must retain the above copyright
10	cli2	1275	* notice, this list of conditions and the following disclaimer.
11			*
12	gezelter	1390	* 2. Redistributions in binary form must reproduce the above copyright
13	cli2	1275	* 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	gezelter	1390	*
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	gezelter	1879	* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008).
39	gezelter	1782	* [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010).
40			* [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
41	cli2	1275	*/
42
43			/**
44			* @file Inversion.hpp
45			* @author tlin
46			* @date 11/01/2004
47			* @version 1.0
48			*/
49
50			#ifndef PRIMITIVES_INVERSION_HPP
51			#define PRIMITIVES_INVERSION_HPP
52
53			#include "primitives/Atom.hpp"
54
55			#include "types/InversionType.hpp"
56
57	gezelter	1390	namespace OpenMD {
58	cli2	1275	struct InversionData {
59			RealType angle;
60			RealType potential;
61			};
62
63			struct InversionDataSet {
64			RealType deltaV;
65			InversionData prev;
66			InversionData curr;
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	gezelter	1782	virtual void calcForce(RealType& angle, bool doParticlePot);
77	cli2	1275
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	gezelter	1890	InversionKey inversionKey_;
111	cli2	1275
112			RealType potential_;
113			};
114
115			}
116			#endif //PRIMITIVES_INVERSION_HPP