1from ase.gui.i18n import _ 

2from math import sqrt, pi, acos 

3 

4import numpy as np 

5 

6from ase.data import chemical_symbols as symbols 

7from ase.data import atomic_names as names 

8from ase.gui.utils import get_magmoms 

9 

10 

11def formula(Z): 

12 hist = {} 

13 for z in Z: 

14 if z in hist: 

15 hist[z] += 1 

16 else: 

17 hist[z] = 1 

18 Z = sorted(hist.keys()) 

19 strings = [] 

20 for z in Z: 

21 n = hist[z] 

22 s = ('' if n == 1 else str(n)) + symbols[z] 

23 strings.append(s) 

24 return '+'.join(strings) 

25 

26 

27class Status: # Status is used as a mixin in GUI 

28 def __init__(self): 

29 self.ordered_indices = [] 

30 

31 def status(self, atoms): 

32 # use where here: XXX 

33 natoms = len(atoms) 

34 indices = np.arange(natoms)[self.images.selected[:natoms]] 

35 ordered_indices = [i for i in self.images.selected_ordered 

36 if i < len(atoms)] 

37 n = len(indices) 

38 

39 if n == 0: 

40 self.window.update_status_line('') 

41 return 

42 

43 Z = atoms.numbers[indices] 

44 R = atoms.positions[indices] 

45 

46 if n == 1: 

47 tag = atoms.get_tags()[indices[0]] 

48 text = (u' #%d %s (%s): %.3f Å, %.3f Å, %.3f Å ' % 

49 ((indices[0], names[Z[0]], symbols[Z[0]]) + tuple(R[0]))) 

50 text += _(' tag=%(tag)s') % dict(tag=tag) 

51 magmoms = get_magmoms(self.atoms) 

52 if magmoms.any(): 

53 # TRANSLATORS: mom refers to magnetic moment 

54 text += _(' mom={0:1.2f}'.format( 

55 magmoms[indices][0])) 

56 charges = self.atoms.get_initial_charges() 

57 if charges.any(): 

58 text += _(' q={0:1.2f}'.format( 

59 charges[indices][0])) 

60 haveit = ['numbers', 'positions', 'forces', 'momenta', 

61 'initial_charges', 'initial_magmoms'] 

62 for key in atoms.arrays: 

63 if key not in haveit: 

64 val = atoms.get_array(key)[indices[0]] 

65 if val is not None: 

66 text += ' {0}={1:g}'.format(key, val) 

67 elif n == 2: 

68 D = R[0] - R[1] 

69 d = sqrt(np.dot(D, D)) 

70 text = u' %s-%s: %.3f Å' % (symbols[Z[0]], symbols[Z[1]], d) 

71 elif n == 3: 

72 d = [] 

73 for c in range(3): 

74 D = R[c] - R[(c + 1) % 3] 

75 d.append(np.dot(D, D)) 

76 a = [] 

77 for c in range(3): 

78 t1 = 0.5 * (d[c] + d[(c + 1) % 3] - d[(c + 2) % 3]) 

79 t2 = sqrt(d[c] * d[(c + 1) % 3]) 

80 try: 

81 t3 = acos(t1 / t2) 

82 except ValueError: 

83 if t1 > 0: 

84 t3 = 0 

85 else: 

86 t3 = pi 

87 a.append(t3 * 180 / pi) 

88 text = (u' %s-%s-%s: %.1f°, %.1f°, %.1f°' % 

89 tuple([symbols[z] for z in Z] + a)) 

90 elif len(ordered_indices) == 4: 

91 angle = self.atoms.get_dihedral(*ordered_indices, mic=True) 

92 text = (u'%s %s → %s → %s → %s: %.1f°' % 

93 tuple([_('dihedral')] + [symbols[z] for z in Z] + [angle])) 

94 else: 

95 text = ' ' + formula(Z) 

96 

97 self.window.update_status_line(text)