def gen_nodup_cstru(lattice, sea_ele, size, speckle, num):
d, w, l = size
ele_sea = SitesGrid.sea(d, w, l, sea_ele)
cell_mother_stru = CStru(lattice, ele_sea).get_cell()
sym_perm = get_permutation_cell(cell_mother_stru)
# For testing: Show that the first unit matrix convert to range(num) perm_operator
# print(sym_perm[0])
gen_dup_cstrus = CStru.gen_speckle(lattice, sea_ele, size, speckle, num)
# Add the progress bar when looping
from scipy.special import comb
number_of_structures = comb((d * w * l), num)
bar = ProgressBar(max_value=number_of_structures)
isoset = set()
for cstru in bar(gen_dup_cstrus):
b, pos, atom_num = cstru.get_cell()
#id_cstru = _get_id_seq(pos, atom_num)
id_cstru = _get_atom_seq_identifier(atom_num)
# print(id_cstru)
if id_cstru not in isoset:
# print(len(sym_perm))
# print(len(isoset))
# print(cstru.get_array())
yield cstru
_update_isoset(isoset, atom_num, sym_perm)
def test_gen_speckle(self):
c = Specie("Cu")
t = Specie("Ti")
sites = [[[c, c], [t, t]], [[c, t], [t, c]]]
sg = SitesGrid(sites)
gen = CStru.gen_speckle(self.m, Specie("Cu"), (2, 2, 2), Specie("Ti"),
4)
from collections import Iterator
self.assertIsInstance(gen, Iterator)
self.assertIn(CStru(self.m, sg), gen)
self.assertEqual(next(gen).get_array().sum(), 204)
self.assertEqual(next(gen).get_array().sum(), 204)