shapedLattice.hpp

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 * SUPPORT OPEN SCIENCE!  If you use OpenMD or its source code in your
 * research, please cite the following paper when you publish your work:
 *
 * [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).
 */
 
#ifndef LATTICE_SHAPEDLATTICE_HPP
#define LATTICE_SHAPEDLATTICE_HPP
 
#include "brains/Register.hpp"
#include "lattice/Lattice.hpp"
#include "lattice/LatticeFactory.hpp"
#include "math/Vector3.hpp"
 
namespace OpenMD {
 
  /**
   * Returns a vector of vector3 position on a lattice truncated
   *
   */
 
  class shapedLattice {
  public:
    shapedLattice(RealType latticeConstant, std::string latticeType);
    virtual ~shapedLattice() {};
    /**
     * setGridDimension:
     *
     */
    void setGridDimension(Vector3d dimension);
    void setOrigin(Vector3d origin);
    virtual bool isInterior(Vector3d point) = 0;
    std::vector<Vector3d> getSites();
    std::vector<Vector3d> getOrientations();
 
  protected:
    void findSites();
    Vector3d dimension_;
    Vector3d origin_;
 
  private:
    bool sitesComputed_;
    std::vector<Vector3d> sites_;
    std::vector<Vector3d> orientations_;
    Lattice* simpleLattice_;
    RealType latticeConstant_;
    std::string latticeType_;
    int beginNx_;
    int beginNy_;
    int beginNz_;
    int endNx_;
    int endNy_;
    int endNz_;
  };
}  // namespace OpenMD
 
#endif /* LATTICE_SHAPEDLATTICE_HPP */