def get_spacegroup_type(hall_number):
"""Translate Hall number to space group type information.
If it fails, None is returned.
"""
_set_no_error()
keys = ('number',
'international_short',
'international_full',
'international',
'schoenflies',
'hall_symbol',
'choice',
'pointgroup_schoenflies',
'pointgroup_international',
'arithmetic_crystal_class_number',
'arithmetic_crystal_class_symbol')
spg_type_list = spg.spacegroup_type(hall_number)
_set_error_message()
if spg_type_list is not None:
spg_type = dict(zip(keys, spg_type_list))
for key in spg_type:
if key != 'number' and key != 'arithmetic_crystal_class_number':
spg_type[key] = spg_type[key].strip()
return spg_type
else:
return None
def get_spacegroup_type(hall_number):
"""Translate Hall number to space group type information.
If it fails, None is returned.
"""
_set_no_error()
keys = ('number',
'international_short',
'international_full',
'international',
'schoenflies',
'hall_symbol',
'choice',
'pointgroup_schoenflies',
'pointgroup_international',
'arithmetic_crystal_class_number',
'arithmetic_crystal_class_symbol')
spg_type_list = spg.spacegroup_type(hall_number)
_set_error_message()
if spg_type_list is not None:
spg_type = dict(zip(keys, spg_type_list))
for key in spg_type:
if key != 'number' and key != 'arithmetic_crystal_class_number':
spg_type[key] = spg_type[key].strip()
return spg_type
else:
return None
def get_spacegroup(bulk, symprec=1e-5, angle_tolerance=-1.0, symbol_type=0):
"""
Return space group in international table symbol and number
as a string.
"""
dataset = get_symmetry_dataset(bulk,
symprec=symprec,
angle_tolerance=angle_tolerance)
symbols = spg.spacegroup_type(dataset['hall_number'])
if symbol_type == 1:
return "%s (%d)" % (symbols[0], dataset['number'])
else:
return "%s (%d)" % (symbols[4], dataset['number'])
def get_spacegroup(cell, symprec=1e-5, angle_tolerance=-1.0, symbol_type=0):
"""
Return space group in international table symbol and number
as a string.
"""
dataset = get_symmetry_dataset(cell,
symprec=symprec,
angle_tolerance=angle_tolerance)
symbols = spg.spacegroup_type(dataset['hall_number'])
if symbol_type == 1:
return "%s (%d)" % (symbols[0], dataset['number'])
else:
return "%s (%d)" % (symbols[4], dataset['number'])
