def unique_configurations( self, site_distribution, verbose=False, show_progress=False ):
"""
Find the symmetry inequivalent configurations for a given population of objects.
Args:
site_distribution (dict): A dictionary that defines the number of each object
to be arranged in this system.
e.g. for a system with four sites, with two occupied (denoted `1`)
and two unoccupied (denoted `0`)::
{ 1: 2, 0: 2 }
verbose (opt:default=False): Print verbose output.
show_progress (opt:default=False): Show a progress bar.
Setting to `True` gives a simple progress bar.
Setting to `"notebook"` gives a Jupyter notebook compatible progress bar.
Returns:
unique_configurations (list): A list of :any:`Configuration` objects, for each symmetry
inequivalent configuration.
"""
s = flatten_list( [ [ key ] * site_distribution[ key ] for key in site_distribution ] )
total_permutations = number_of_unique_permutations( s )
if verbose:
print( 'total number of sites: ' + str( sum( site_distribution.values() ) ) )
print( 'using {:d} symmetry operations.'.format( len( self.symmetry_group.symmetry_operations ) ) )
print( 'evaluating {:d} unique permutations.'.format( total_permutations ) )
generator = unique_permutations( s )
if show_progress:
if show_progress=='notebook':
generator = tqdm_notebook( generator, total=total_permutations, unit=' permutations' )
else:
generator = tqdm( generator, total=total_permutations, unit=' permutations' )
return self.enumerate_configurations( generator, verbose=verbose )
def unique_configurations(self, site_distribution, verbose=False):
"""
Find the symmetry inequivalent configurations for a given population of objects.
Args:
site_distribution (dict): A dictionary that defines the number of each object
to be arranged in this system.
e.g. for a system with four sites, with two occupied (denoted `1`)
and two unoccupied (denoted `0`)::
{ 1: 2, 0: 2 }
verbose (opt:default=False): Print verbose output.
Returns:
unique_configurations (list): A list of :any:`Configuration` objects, for each symmetry
inequivalent configuration.
"""
if verbose:
print('total number of sites: ' +
str(sum(site_distribution.values())))
print('using {:d} symmetry operations: '.format(
len(self.symmetry_group.symmetry_operations)))
s = flatten_list([[key] * site_distribution[key]
for key in site_distribution])
generator = unique_permutations(s)
return self.enumerate_configurations(generator, verbose=verbose)
def test_unique_permuations(self):
all_permutations = [[1, 1, 0, 0], [1, 0, 1, 0], [1, 0, 0, 1],
[0, 1, 1, 0], [0, 1, 0, 1], [0, 0, 1, 1]]
for p in all_permutations:
unique_permutations = list(permutations.unique_permutations(p))
self.assertEqual(len(all_permutations), len(unique_permutations))
# check that every list in all_permutations has been generated
for p2 in all_permutations:
self.assertEqual(p2 in unique_permutations, True)
def test_unique_permuations( self ):
all_permutations = [ [ 1, 1, 0, 0 ],
[ 1, 0, 1, 0 ],
[ 1, 0, 0, 1 ],
[ 0, 1, 1, 0 ],
[ 0, 1, 0, 1 ],
[ 0, 0, 1, 1 ] ]
for p in all_permutations:
unique_permutations = list( permutations.unique_permutations( p ) )
self.assertEqual( len( all_permutations ), len( unique_permutations ) )
# check that every list in all_permutations has been generated
for p2 in all_permutations:
self.assertEqual( p2 in unique_permutations, True )
def unique_configurations(self, site_distribution, verbose=False):
"""
Find the symmetry inequivalent configurations for a given population of objects.
Args:
site_distribution (dict): A dictionary that defines the number of each object
to be arranged in this system.
e.g. for a system with four sites, with two occupied (denoted `1`)
and two unoccupied (denoted `0`)::
{ 1 : 2, 2 : 1 }
verbose (opt:default=False): Print verbose output.
Returns:
unique_configurations (list): A list of :any:`Configuration` objects, for each symmetry
inequivalent configuration.
"""
if verbose:
print('total number of sites: ' +
str(sum(site_distribution.values())))
print('using {:d} symmetry operations: '.format(
len(self.symmetry_group.symmetry_operations)))
permutations = []
working = True
seen = set()
unique_configurations = []
s = flatten_list([[key] * site_distribution[key]
for key in site_distribution])
for new_permutation in unique_permutations(s):
if permutation_as_config_number(new_permutation) not in seen:
config = Configuration.from_tuple(new_permutation)
numeric_equivalents = set(
config.numeric_equivalents(
self.symmetry_group.symmetry_operations))
config.count = len(numeric_equivalents)
[seen.add(i) for i in numeric_equivalents]
unique_configurations.append(config)
if verbose:
print("found {:d}, screened {:d}".format(
len(unique_configurations), len(seen)))
if verbose:
print('unique configurations: ' + str(len(unique_configurations)))
return (unique_configurations)
def colourings_generator( colours, dim ):
for s in combinations_with_replacement( colours, dim ):
for new_permutation in unique_permutations( s ):
yield new_permutation