shapedLatticeSpherical.cpp

/*
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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).
 */
 
#include "shapedLatticeSpherical.hpp"
 
#include "lattice/shapedLattice.hpp"
 
using namespace std;
namespace OpenMD {
 
  shapedLatticeSpherical::shapedLatticeSpherical(RealType latticeConstant,
                                                 std::string latticeType,
                                                 RealType radius) :
      shapedLattice(latticeConstant, latticeType) {
    sphereRadius_ = radius;
    Vector3d dimension;
    dimension[0] = 2.0 * radius;
    dimension[1] = 2.0 * radius;
    dimension[2] = 2.0 * radius;
    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 with a sphere at origin 0
   *
   */
  bool shapedLatticeSpherical::isInterior(Vector3d point) {
    bool isIT = false;
    if (point.length() <= sphereRadius_) isIT = true;
    return isIT;
  }
}  // namespace OpenMD