Coverage for /builds/ase/ase/ase/spacegroup/crystal_data.py: 100.00%

1# fmt: off 

2 

3from ase.lattice import bravais_classes 

4 

5_crystal_family = ('Øaammmmmmmmmmmmmoooooooooooooooooooooooooooooooooooooooooo' 

6 'ooooooooooooooooottttttttttttttttttttttttttttttttttttttttt' 

7 'ttttttttttttttttttttttttttthhhhhhhhhhhhhhhhhhhhhhhhhhhhhhh' 

8 'hhhhhhhhhhhhhhhhhhhhhcccccccccccccccccccccccccccccccccccc') 

9 

10_lattice_centering = ('ØPPPPCPPCCPPCPPCPPPPCCFIIPPPPPPPPPPCCCCCCCFFIIIPPPPPPPP' 

11 'PPPPPPPPCCCCCCFFIIIIPPPPIIPIPPPPIIPPPPPPPPIIPPPPPPPPII' 

12 'IIPPPPPPPPIIIIPPPPPPPPPPPPPPPPIIIIPPPRPRPPPPPPRPPPPRRP' 

13 'PPPRRPPPPPPPPPPPPPPPPPPPPPPPPPPPPFIPIPPFFIPIPPFFIPPIPF' 

14 'IPFIPPPPFFFFII') 

15 

16_point_group_ranges = [(1, '1'), 

17 (2, '-1'), 

18 (3, '2'), 

19 (6, 'm'), 

20 (10, '2/m'), 

21 (16, '222'), 

22 (25, 'mm2'), 

23 (47, '2/m 2/m 2/m'), 

24 (75, '4'), 

25 (81, '-4'), 

26 (83, '4/m'), 

27 (89, '422'), 

28 (99, '4mm'), 

29 (111, '-42m'), 

30 (123, '4/m 2/m 2/m'), 

31 (143, '3'), 

32 (147, '-3'), 

33 (149, '32'), 

34 (156, '3m'), 

35 (162, '-3 2/m'), 

36 (168, '6'), 

37 (174, '-6'), 

38 (175, '6/m'), 

39 (177, '622'), 

40 (183, '6mm'), 

41 (187, '-6m2'), 

42 (191, '6/m 2/m 2/m'), 

43 (195, '23'), 

44 (200, '2/m -3'), 

45 (207, '432'), 

46 (215, '-43m'), 

47 (221, '4/m -3 2/m'), 

48 (231, 'Ø')] 

49 

50_point_groups = ['Ø'] 

51for i, (start, pg) in enumerate(_point_group_ranges[:-1]): 

52 next_start, _ = _point_group_ranges[i + 1] 

53 count = next_start - start 

54 for j in range(start, start + count): 

55 _point_groups.append(pg) 

56 

57 

58def validate_space_group(sg): 

59 sg = int(sg) 

60 if sg < 1: 

61 raise ValueError(f'Spacegroup must be positive, but is {sg}') 

62 if sg > 230: 

63 raise ValueError('Bad spacegroup', sg) 

64 return sg 

65 

66 

67def get_bravais_class(sg): 

68 sg = validate_space_group(sg) 

69 pearson_symbol = _crystal_family[sg] + _lattice_centering[sg] 

70 return bravais_classes[pearson_symbol] 

71 

72 

73def get_point_group(sg): 

74 sg = validate_space_group(sg) 

75 return _point_groups[sg] 

76 

77 

78def polar_space_group(sg): 

79 sg = validate_space_group(sg) 

80 pg = get_point_group(sg) 

81 return pg in ['1', '2', 'm', 'mm2', '4', '4mm', '3', '3m', '6', '6mm']