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"""Window for setting up Carbon nanotubes and similar tubes.
"""
import ase.gui.ui as ui
from ase.build import nanotube
from ase.gui.i18n import _
from ase.gui.widgets import Element, pybutton
introtext = _("""\
Set up a Carbon nanotube by specifying the (n,m) roll-up vector.
Please note that m <= n.
Nanotubes of other elements can be made by specifying the element
and bond length.\
""")
py_template = """\
from ase.build import nanotube
atoms = nanotube({n}, {m}, length={length}, bond={bl:.3f}, symbol='{symb}')
"""
label_template = _('{natoms} atoms, diameter: {diameter:.3f} Å, '
'total length: {total_length:.3f} Å')
class SetupNanotube:
"""Window for setting up a (Carbon) nanotube."""
def __init__(self, gui):
self.element = Element('C', self.make)
self.bondlength = ui.SpinBox(1.42, 0.0, 10.0, 0.01, self.make)
self.n = ui.SpinBox(5, 1, 100, 1, self.make)
self.m = ui.SpinBox(5, 0, 100, 1, self.make)
self.length = ui.SpinBox(1, 1, 100, 1, self.make)
self.description = ui.Label('')
win = self.win = ui.Window(_('Nanotube'), wmtype='utility')
win.add(ui.Text(introtext))
win.add(self.element)
win.add([_('Bond length: '),
self.bondlength,
_('Å')])
win.add(_('Select roll-up vector (n,m) and tube length:'))
win.add(['n:', self.n,
'm:', self.m,
_('Length:'), self.length])
win.add(self.description)
win.add([pybutton(_('Creating a nanoparticle.'), self.make),
ui.Button(_('Apply'), self.apply),
ui.Button(_('OK'), self.ok)])
self.gui = gui
self.atoms = None
def make(self, element=None):
symbol = self.element.symbol
if symbol is None:
self.atoms = None
self.python = None
self.description.text = ''
return None
n = self.n.value
m = self.m.value
length = self.length.value
bl = self.bondlength.value
self.atoms = nanotube(n, m, length=length, bond=bl, symbol=symbol)
label = label_template.format(
natoms=len(self.atoms),
total_length=self.atoms.cell[2, 2],
diameter=self.atoms.cell[0, 0] / 2)
self.description.text = label
return py_template.format(n=n, m=m, length=length, symb=symbol, bl=bl)
def apply(self):
self.make()
if self.atoms is not None:
self.gui.new_atoms(self.atoms)
return True
else:
ui.error(_('No valid atoms.'),
_('You have not (yet) specified a consistent '
'set of parameters.'))
return False
def ok(self, *args):
if self.apply():
self.win.close()
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