try:
nperms = int(test)
except Exception:
raise ValueError('Could not turn {} into integer ...'.format(test))
perms_iterator = []
for ii in range(nperms):
shuffle(myindices)
perms_iterator.append(list(myindices))
iperm = 1
t1 = time.clock()
for indices_perm in perms_iterator:
lgf.setup_test_perfect_environment(cg_symbol, indices=indices_perm)
lgf.perfect_geometry = AbstractGeometry.from_cg(cg=cg)
points_perfect = lgf.perfect_geometry.points_wocs_ctwocc()
print('Perm # {:d}/{:d} : '.format(iperm, nperms), indices_perm)
algos_results = []
for algo in cg.algorithms:
print(algo)
if algo.algorithm_type == 'EXPLICIT_PERMUTATIONS':
raise ValueError(
'Do something for the explicit ones ... (these should anyway be by far ok!)'
)
results = lgf.coordination_geometry_symmetry_measures_separation_plane(
coordination_geometry=cg,
separation_plane_algo=algo,
if cg_symbol not in sepplane_cgs:
print('Wrong geometry, try again ...')
continue
cg = allcg[cg_symbol]
print('Getting explicit permutations for geometry "{}" (symbol : "{}")\n'.format(cg.name, cg_symbol))
# Setup of the local geometry finder
lgf = LocalGeometryFinder()
lgf.setup_parameters(structure_refinement=lgf.STRUCTURE_REFINEMENT_NONE)
# Setup the random environment
lgf.setup_test_perfect_environment(cg_symbol, randomness=True, indices=range(cg.coordination_number),
max_random_dist=0.05)
lgf.perfect_geometry = AbstractGeometry.from_cg(cg=cg)
points_perfect = lgf.perfect_geometry.points_wocs_ctwocc()
# 1. Check the algorithms defined for this coordination geometry and get the explicit permutations
original_nexplicit_perms = []
original_nexplicit_optimized_perms = []
for ialgo, algo in enumerate(cg.algorithms):
algo._permutations = algo.explicit_permutations
if algo.algorithm_type == 'EXPLICIT_PERMUTATIONS':
raise ValueError('Do something for the explicit ones ... (these should anyway be by far ok!)')
if algo.explicit_optimized_permutations is None:
eop = 'no'
else:
eop = str(len(algo.explicit_optimized_permutations))
print('For ialgo {:d}, plane_points are {}, '
'side_0 is {} and '
