1"""Window for setting up Carbon nanotubes and similar tubes. 

2""" 

3 

4 

5import ase.gui.ui as ui 

6from ase.build import nanotube 

7from ase.gui.i18n import _ 

8from ase.gui.widgets import Element, pybutton 

9 

10 

11introtext = _("""\ 

12Set up a Carbon nanotube by specifying the (n,m) roll-up vector. 

13Please note that m <= n. 

14 

15Nanotubes of other elements can be made by specifying the element 

16and bond length.\ 

17""") 

18 

19py_template = """\ 

20from ase.build import nanotube 

21atoms = nanotube({n}, {m}, length={length}, bond={bl:.3f}, symbol='{symb}') 

22""" 

23 

24label_template = _('{natoms} atoms, diameter: {diameter:.3f} Å, ' 

25 'total length: {total_length:.3f} Å') 

26 

27 

28class SetupNanotube: 

29 """Window for setting up a (Carbon) nanotube.""" 

30 

31 def __init__(self, gui): 

32 self.element = Element('C', self.make) 

33 self.bondlength = ui.SpinBox(1.42, 0.0, 10.0, 0.01, self.make) 

34 self.n = ui.SpinBox(5, 1, 100, 1, self.make) 

35 self.m = ui.SpinBox(5, 0, 100, 1, self.make) 

36 self.length = ui.SpinBox(1, 1, 100, 1, self.make) 

37 self.description = ui.Label('') 

38 

39 win = self.win = ui.Window(_('Nanotube'), wmtype='utility') 

40 win.add(ui.Text(introtext)) 

41 win.add(self.element) 

42 win.add([_('Bond length: '), 

43 self.bondlength, 

44 _(u'Å')]) 

45 win.add(_('Select roll-up vector (n,m) and tube length:')) 

46 win.add(['n:', self.n, 

47 'm:', self.m, 

48 _('Length:'), self.length]) 

49 win.add(self.description) 

50 win.add([pybutton(_('Creating a nanoparticle.'), self.make), 

51 ui.Button(_('Apply'), self.apply), 

52 ui.Button(_('OK'), self.ok)]) 

53 

54 self.gui = gui 

55 self.atoms = None 

56 

57 def make(self, element=None): 

58 symbol = self.element.symbol 

59 if symbol is None: 

60 self.atoms = None 

61 self.python = None 

62 self.description.text = '' 

63 return 

64 

65 n = self.n.value 

66 m = self.m.value 

67 length = self.length.value 

68 bl = self.bondlength.value 

69 self.atoms = nanotube(n, m, length=length, bond=bl, symbol=symbol) 

70 label = label_template.format( 

71 natoms=len(self.atoms), 

72 total_length=self.atoms.cell[2, 2], 

73 diameter=self.atoms.cell[0, 0] / 2) 

74 self.description.text = label 

75 return py_template.format(n=n, m=m, length=length, symb=symbol, bl=bl) 

76 

77 def apply(self): 

78 self.make() 

79 if self.atoms is not None: 

80 self.gui.new_atoms(self.atoms) 

81 return True 

82 else: 

83 ui.error(_('No valid atoms.'), 

84 _('You have not (yet) specified a consistent ' 

85 'set of parameters.')) 

86 return False 

87 

88 def ok(self, *args): 

89 if self.apply(): 

90 self.win.close()