Distances

The distance between two Atoms in a Crystal is central to many operations within PorousMaterials.jl. The distance function calculates the Cartesian displacement between the Coords (Cart or Frac) of two points, i and j, within a given box.

xtal = Crystal("SBMOF-1.cif")
distance(xtal.atoms.coords, xtal.box, 1, 10, false) # Cartesian distance within the unit cell
# output
4.962373067546231

The apply_pbc argument allows for calculation of distances across the periodic boundaries of the box.

distance(xtal.atoms.coords, xtal.box, 1, 10, true) # Cartesian distance accounting for periodic boundary
# output
4.143597209982431

distance also works on Atoms and Charges.

distance(xtal.atoms, xtal.box, 3, 5, true)
# output
10.244292605252747

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