src/clusters/Icosahedron.hpp

/*
 * Copyright (c) 2013 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 Icosahedron.hpp
    \brief Icosahedron cluster structure generator
*/

#ifndef CLUSTERS_ICOSAHEDRON_HPP
#define CLUSTERS_ICOSAHEDRON_HPP

#include <string>
#include <vector>
#include "utils/Tuple.hpp"
#include "math/Vector3.hpp"

using namespace std;
namespace OpenMD{

    //! Create the Mackay icosahedron structure.
    /*!
        (Heavily modified from code from Yanting Wang date 07/21/2003)
    */
  
  class Icosahedron {
  public:
    //! Default constructor
    Icosahedron();
    virtual ~Icosahedron();
    
    //! Calculate number of particles in an icosahedron with nShells shells.
    int getNpoints(int nShells);
    
    //! Get the generated points in an icosahedron with nShells shells.
    vector<Vector3d> getPoints(int nShells);
    
  protected:
    //! Create nth layer particles.
    vector<Vector3d> ih( int n );
    //! Calculate number of particles on the nth layer.
    int np( int n );
    
    vector<Vector3d> Points;
    vector<pair<int, int> > Edges;
    vector<tuple3<int, int, int> > Facets;
    vector<Vector3d> Basis; // Basis vectors of the edges
  };
}

#endif
Revision:	1863
Committed:	Fri Apr 12 20:50:51 2013 UTC (12 years ago) by gezelter
File size:	3295 byte(s)
Log Message:	compile bug on missing include file
#	User	Rev	Content
1	gezelter	1862	/*
2			* Copyright (c) 2013 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, 234107 (2008).
39			* [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010).
40			* [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
41			*/
42
43			/*! \file Icosahedron.hpp
44			\brief Icosahedron cluster structure generator
45			*/
46
47			#ifndef CLUSTERS_ICOSAHEDRON_HPP
48			#define CLUSTERS_ICOSAHEDRON_HPP
49
50	gezelter	1863	#include <string>
51	gezelter	1862	#include <vector>
52			#include "utils/Tuple.hpp"
53			#include "math/Vector3.hpp"
54
55			using namespace std;
56			namespace OpenMD{
57
58			//! Create the Mackay icosahedron structure.
59			/*!
60			(Heavily modified from code from Yanting Wang date 07/21/2003)
61			*/
62
63			class Icosahedron {
64			public:
65			//! Default constructor
66			Icosahedron();
67			virtual ~Icosahedron();
68
69			//! Calculate number of particles in an icosahedron with nShells shells.
70			int getNpoints(int nShells);
71
72			//! Get the generated points in an icosahedron with nShells shells.
73			vector<Vector3d> getPoints(int nShells);
74
75			protected:
76			//! Create nth layer particles.
77			vector<Vector3d> ih( int n );
78			//! Calculate number of particles on the nth layer.
79			int np( int n );
80
81			vector<Vector3d> Points;
82			vector<pair<int, int> > Edges;
83			vector<tuple3<int, int, int> > Facets;
84			vector<Vector3d> Basis; // Basis vectors of the edges
85			};
86			}
87
88			#endif