def get_size(self, cell):
'''
Returns the diameter of a wire structure, defined as the maximum
distance between atoms projected to the x-y plane.
Precondition: the cell has already been put into wire format (c
lattice vector is parallel to z-axis and a and b lattice vectors in
the x-y plane), and all sites are located inside the cell (i.e.,
have fractional coordinates between 0 and 1).
Args:
cell: the Cell whose size to get
'''
max_distance = 0
for site_i in cell.sites:
# make Site versions of each PeriodicSite so that the computed
# distance won't include periodic images
non_periodic_site_i = Site(
site_i.species_and_occu,
[site_i.coords[0], site_i.coords[1], 0.0])
for site_j in cell.sites:
non_periodic_site_j = Site(
site_j.species_and_occu,
[site_j.coords[0], site_j.coords[1], 0.0])
distance = non_periodic_site_i.distance(non_periodic_site_j)
if distance > max_distance:
max_distance = distance
return max_distance
def get_size(self, cell):
'''
Returns the diameter of a cluster structure, defined as the maximum
distance between atoms in the cell.
Precondition: all sites are located inside the cell (i.e., have
fractional coordinates between 0 and 1)
Args:
cell: the Cell whose size to get
'''
max_distance = 0
for site_i in cell.sites:
# make Site versions of each PeriodicSite so that the computed
# distance won't include periodic images
non_periodic_site_i = Site(site_i.species_and_occu, site_i.coords)
for site_j in cell.sites:
non_periodic_site_j = Site(site_j.species_and_occu,
site_j.coords)
distance = non_periodic_site_i.distance(non_periodic_site_j)
if distance > max_distance:
max_distance = distance
return max_distance
