Coverage for /builds/kinetik161/ase/ase/gui/nanotube.py: 98.00%

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 

10introtext = _("""\ 

11Set up a Carbon nanotube by specifying the (n,m) roll-up vector. 

12Please note that m <= n. 

13 

14Nanotubes of other elements can be made by specifying the element 

15and bond length.\ 

16""") 

17 

18py_template = """\ 

19from ase.build import nanotube 

20atoms = nanotube({n}, {m}, length={length}, bond={bl:.3f}, symbol='{symb}') 

21""" 

22 

23label_template = _('{natoms} atoms, diameter: {diameter:.3f} Å, ' 

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

25 

26 

27class SetupNanotube: 

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

29 

30 def __init__(self, gui): 

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

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

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

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

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

36 self.description = ui.Label('') 

37 

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

39 win.add(ui.Text(introtext)) 

40 win.add(self.element) 

41 win.add([_('Bond length: '), 

42 self.bondlength, 

43 _('Å')]) 

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

45 win.add(['n:', self.n, 

46 'm:', self.m, 

47 _('Length:'), self.length]) 

48 win.add(self.description) 

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

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

51 ui.Button(_('OK'), self.ok)]) 

52 

53 self.gui = gui 

54 self.atoms = None 

55 

56 def make(self, element=None): 

57 symbol = self.element.symbol 

58 if symbol is None: 

59 self.atoms = None 

60 self.python = None 

61 self.description.text = '' 

62 return 

63 

64 n = self.n.value 

65 m = self.m.value 

66 length = self.length.value 

67 bl = self.bondlength.value 

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

69 label = label_template.format( 

70 natoms=len(self.atoms), 

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

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

73 self.description.text = label 

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

75 

76 def apply(self): 

77 self.make() 

78 if self.atoms is not None: 

79 self.gui.new_atoms(self.atoms) 

80 return True 

81 else: 

82 ui.error(_('No valid atoms.'), 

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

84 'set of parameters.')) 

85 return False 

86 

87 def ok(self, *args): 

88 if self.apply(): 

89 self.win.close()