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from ase.lattice import bravais_classes
_crystal_family = ('Øaammmmmmmmmmmmmoooooooooooooooooooooooooooooooooooooooooo'
'ooooooooooooooooottttttttttttttttttttttttttttttttttttttttt'
'ttttttttttttttttttttttttttthhhhhhhhhhhhhhhhhhhhhhhhhhhhhhh'
'hhhhhhhhhhhhhhhhhhhhhcccccccccccccccccccccccccccccccccccc')
_lattice_centering = ('ØPPPPCPPCCPPCPPCPPPPCCFIIPPPPPPPPPPCCCCCCCFFIIIPPPPPPPP'
'PPPPPPPPCCCCCCFFIIIIPPPPIIPIPPPPIIPPPPPPPPIIPPPPPPPPII'
'IIPPPPPPPPIIIIPPPPPPPPPPPPPPPPIIIIPPPRPRPPPPPPRPPPPRRP'
'PPPRRPPPPPPPPPPPPPPPPPPPPPPPPPPPPFIPIPPFFIPIPPFFIPPIPF'
'IPFIPPPPFFFFII')
_point_group_ranges = [(1, '1'),
(2, '-1'),
(3, '2'),
(6, 'm'),
(10, '2/m'),
(16, '222'),
(25, 'mm2'),
(47, '2/m 2/m 2/m'),
(75, '4'),
(81, '-4'),
(83, '4/m'),
(89, '422'),
(99, '4mm'),
(111, '-42m'),
(123, '4/m 2/m 2/m'),
(143, '3'),
(147, '-3'),
(149, '32'),
(156, '3m'),
(162, '-3 2/m'),
(168, '6'),
(174, '-6'),
(175, '6/m'),
(177, '622'),
(183, '6mm'),
(187, '-6m2'),
(191, '6/m 2/m 2/m'),
(195, '23'),
(200, '2/m -3'),
(207, '432'),
(215, '-43m'),
(221, '4/m -3 2/m'),
(231, 'Ø')]
_point_groups = ['Ø']
for i, (start, pg) in enumerate(_point_group_ranges[:-1]):
next_start, _ = _point_group_ranges[i + 1]
count = next_start - start
for j in range(start, start + count):
_point_groups.append(pg)
def validate_space_group(sg):
sg = int(sg)
if sg < 1:
raise ValueError(f'Spacegroup must be positive, but is {sg}')
if sg > 230:
raise ValueError('Bad spacegroup', sg)
return sg
def get_bravais_class(sg):
sg = validate_space_group(sg)
pearson_symbol = _crystal_family[sg] + _lattice_centering[sg]
return bravais_classes[pearson_symbol]
def get_point_group(sg):
sg = validate_space_group(sg)
return _point_groups[sg]
def polar_space_group(sg):
sg = validate_space_group(sg)
pg = get_point_group(sg)
return pg in ['1', '2', 'm', 'mm2', '4', '4mm', '3', '3m', '6', '6mm']
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