Lattice.hpp

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 * 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] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
 * [5] Kuang & Gezelter, Mol. Phys., 110, 691-701 (2012).
 * [6] Lamichhane, Gezelter & Newman, J. Chem. Phys. 141, 134109 (2014).
 * [7] Lamichhane, Newman & Gezelter, J. Chem. Phys. 141, 134110 (2014).
 * [8] Bhattarai, Newman & Gezelter, Phys. Rev. B 99, 094106 (2019).
 */
 
#ifndef LATTICE_BASELATTICE_HPP
#define LATTICE_BASELATTICE_HPP
 
#include <vector>
 
#include "math/Vector3.hpp"
 
namespace OpenMD {
 
  class Lattice {
  protected:
    Lattice() { setOrigin(V3Zero); }
 
  public:
    // virtual destructor of Lattice
    virtual ~Lattice() = default;
 
    int getNumSitesPerCell() { return nCellSites; }
 
    void getLatticePointsPos(std::vector<Vector3d>& latticePos, int nx, int ny,
                             int nz);
 
    std::vector<Vector3d> getLatticePointsOrt() { return cellSitesOrt; }
 
    // get lattice constant of unit cell
    virtual std::vector<RealType> getLatticeConstant() = 0;
 
    // set lattice constant of unit cell
    virtual void setLatticeConstant(const std::vector<RealType>& lc) = 0;
 
    // get origin of unit cell
    Vector3d getOrigin() { return origin; }
 
    // set origin of unit cell
    void setOrigin(const Vector3d& newOrigin) { this->origin = newOrigin; }
 
  protected:
    virtual void update() = 0;
 
    int nCellSites;
    Vector3d origin;
    std::vector<Vector3d> cellSitesPos;
    std::vector<Vector3d> cellSitesOrt;
    Vector3d cellLen;
  };
}  // namespace OpenMD
 
#endif