Cuboctahedron.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 Cuboctahedron.hpp
    \brief Cuboctahedron cluster structure generator
*/
 
/* Original copyright & license text:
 
Copyright (c) 2011, Dmitry
Copyright (c) 2009, Richard Brown
Copyright (c) 2011, Evgeny Pr
All rights reserved.
 
Redistribution and use in source and binary forms, with or without
modification, are permitted provided that the following conditions are
met:
 
    * Redistributions of source code must retain the above copyright
      notice, this list of conditions and the following disclaimer.
    * 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 BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS"
AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE
ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT OWNER OR CONTRIBUTORS BE
LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR
CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF
SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR PROFITS; OR BUSINESS
INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN
CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE)
ARISING IN ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE
POSSIBILITY OF SUCH DAMAGE.
 
*/
 
#ifndef CLUSTERS_CUBOCTAHEDRON_HPP
#define CLUSTERS_CUBOCTAHEDRON_HPP
 
#include <vector>
 
#include "math/Vector3.hpp"
 
using namespace std;
namespace OpenMD {
 
  //! Generates coordinates of atoms inside a Cuboctahedron
  /*!
        (Heavily modified from Matlab code from:
        Dmitry, Richard Brown, and Evgeny Pr)
 
    */
  class Cuboctahedron {
  public:
    //! Default constructor
    Cuboctahedron(std::string lattice, int cells, int planes);
    virtual ~Cuboctahedron() = default;
 
    //! Get the generated points in the cluster.
    virtual vector<Vector3d> getPoints();
 
  protected:
    bool inCluster111(Vector3d r);
    bool inCluster(Vector3d r);
 
    std::string lattice_;  // FCC or BCC
    int L_;  // size of the cluster (number of unit cells commensurate
             // with lattice parameter)
    int M_;  // degree of truncation with {111}-planes
 
    vector<Vector3d> Points;
    vector<Vector3d> Basis;  // Basis vectors of the unit cell
  };
 
  class RegularCuboctahedron : public Cuboctahedron {
  public:
    RegularCuboctahedron(std::string lattice, int cells) :
        Cuboctahedron(lattice, cells, cells) {}
  };
  class TruncatedCube : public Cuboctahedron {
  public:
    TruncatedCube(std::string lattice, int cells, int planes) :
        Cuboctahedron(lattice, cells, planes) {}
  };
}  // namespace OpenMD
 
#endif