Icosahedron.hpp

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 * SUPPORT OPEN SCIENCE!  If you use OpenMD or its source code in your
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 *
 * [1] Drisko et al., J. Open Source Softw. 9, 7004 (2024).
 *
 * Good starting points for code and simulation methodology are:
 *
 * [2] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).
 * [3] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).
 * [4] Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008).
 * [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
 * [6] Kuang & Gezelter, Mol. Phys., 110, 691-701 (2012).
 * [7] Lamichhane, Gezelter & Newman, J. Chem. Phys. 141, 134109 (2014).
 * [8] Bhattarai, Newman & Gezelter, Phys. Rev. B 99, 094106 (2019).
 * [9] Drisko & Gezelter, J. Chem. Theory Comput. 20, 4986-4997 (2024).
 */
 
/*! \file Icosahedron.hpp
    \brief Icosahedron cluster structure generator
*/
 
#ifndef CLUSTERS_ICOSAHEDRON_HPP
#define CLUSTERS_ICOSAHEDRON_HPP
 
#include <string>
#include <tuple>
#include <utility>
#include <vector>
 
#include "math/Vector3.hpp"
 
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() = default;
 
    //! Calculate number of particles in an icosahedron with nShells shells.
    int getNpoints(int nShells);
 
    //! Get the generated points in an icosahedron with nShells shells.
    std::vector<Vector3d> getPoints(int nShells);
 
  protected:
    //! Create nth layer particles.
    std::vector<Vector3d> ih(int n);
    //! Calculate number of particles on the nth layer.
    int np(int n);
 
    std::vector<Vector3d> Points;
    std::vector<std::pair<int, int>> Edges;
    std::vector<std::tuple<int, int, int>> Facets;
    std::vector<Vector3d> Basis;  // Basis vectors of the edges
  };
}  // namespace OpenMD
 
#endif