shapedLatticeEllipsoid.cpp

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 * SUPPORT OPEN SCIENCE!  If you use OpenMD or its source code in your
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 * 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).
 */
 
#include "shapedLatticeEllipsoid.hpp"
 
#include <cmath>
 
#include "lattice/shapedLattice.hpp"
 
using namespace std;
namespace OpenMD {
 
  shapedLatticeEllipsoid::shapedLatticeEllipsoid(RealType latticeConstant,
                                                 std::string latticeType,
                                                 RealType rAxial,
                                                 RealType rEquatorial) :
      shapedLattice(latticeConstant, latticeType) {
    rAxial_      = rAxial;
    rEquatorial_ = rEquatorial;
 
    Vector3d dimension;
    dimension[0] = 2.0 * rEquatorial_;
    dimension[1] = 2.0 * rEquatorial_;
    dimension[2] = 2.0 * rAxial_;
    setGridDimension(dimension);
    Vector3d origin;
    origin[0] = latticeConstant / 2.0;
    origin[1] = latticeConstant / 2.0;
    origin[2] = latticeConstant / 2.0;
    setOrigin(origin);
  }
 
  /**
   * Determines whether a point lies within an ellipsoid centered at
   * origin (0,0,0)
   *
   */
  bool shapedLatticeEllipsoid::isInterior(Vector3d pos) {
    RealType xoverb = pos[0] / rEquatorial_;
    RealType yoverb = pos[1] / rEquatorial_;
    RealType zovera = pos[2] / rAxial_;
 
    bool result;
    if (xoverb * xoverb + yoverb * yoverb + zovera * zovera < 1)
      result = true;
    else
      result = false;
 
    return result;
  }
}  // namespace OpenMD