/usr/share/pyshared/ase/gui/nanotube.py is in python-ase 3.6.0.2515-1.
This file is owned by root:root, with mode 0o644.
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"""nanotube.py - Window for setting up Carbon nanotubes and similar tubes.
"""
import gtk
from gettext import gettext as _
from ase.gui.widgets import pack, cancel_apply_ok, oops
from ase.gui.setupwindow import SetupWindow
from ase.gui.pybutton import PyButton
from ase.structure import nanotube
import ase
import numpy as np
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.structure import nanotube
atoms = nanotube(%(n)i, %(m)i, length=%(length)i, bond=%(bl).3f, symbol='%(symb)s')
"""
class SetupNanotube(SetupWindow):
"Window for setting up a (Carbon) nanotube."
def __init__(self, gui):
SetupWindow.__init__(self)
self.set_title(_("Nanotube"))
vbox = gtk.VBox()
# Intoductory text
self.packtext(vbox, introtext)
# Choose the element and bond length
label1 = gtk.Label(_("Element: "))
#label.set_alignment(0.0, 0.2)
self.element = gtk.Entry(max=3)
self.element.set_text("C")
self.element.connect('activate', self.update_element)
self.bondlength = gtk.Adjustment(1.42, 0.0, 1000.0, 0.01)
label2 = gtk.Label(_(" Bond length: "))
label3 = gtk.Label(_("Å"))
bond_box = gtk.SpinButton(self.bondlength, 10.0, 3)
pack(vbox, [label1, self.element, label2, bond_box, label3])
self.elementinfo = gtk.Label("")
self.elementinfo.modify_fg(gtk.STATE_NORMAL,
gtk.gdk.color_parse('#FF0000'))
pack(vbox, [self.elementinfo])
pack(vbox, gtk.Label(""))
# Choose the structure.
pack(vbox, [gtk.Label(_("Select roll-up vector (n,m) "
"and tube length:"))])
label1 = gtk.Label("n: ")
label2 = gtk.Label(" m: ")
self.n = gtk.Adjustment(5, 1, 100, 1)
self.m = gtk.Adjustment(5, 0, 100, 1)
spinn = gtk.SpinButton(self.n, 0, 0)
spinm = gtk.SpinButton(self.m, 0, 0)
label3 = gtk.Label(_(" Length: "))
self.length = gtk.Adjustment(1, 1, 100, 1)
spinl = gtk.SpinButton(self.length, 0, 0)
pack(vbox, [label1, spinn, label2, spinm, label3, spinl])
self.err = gtk.Label("")
self.err.modify_fg(gtk.STATE_NORMAL, gtk.gdk.color_parse('#FF0000'))
pack(vbox, [self.err])
pack(vbox, gtk.Label(""))
# Buttons
self.pybut = PyButton(_("Creating a nanoparticle."))
self.pybut.connect('clicked', self.makeatoms)
buts = cancel_apply_ok(cancel=lambda widget: self.destroy(),
apply=self.apply,
ok=self.ok)
pack(vbox, [self.pybut, buts], end=True, bottom=True)
# Finalize setup
self.add(vbox)
vbox.show()
self.show()
self.gui = gui
def update_element(self, *args):
"Called when a new element may have been entered."
# Assumes the element widget is self.element and that a label
# for errors is self.elementinfo. The chemical symbol is
# placed in self.legalelement - or None if the element is
# invalid.
elem = self.element.get_text()
if not elem:
self.invalid_element(_(" No element specified!"))
return False
try:
z = int(elem)
except ValueError:
# Probably a symbol
try:
z = ase.data.atomic_numbers[elem]
except KeyError:
self.invalid_element()
return False
try:
symb = ase.data.chemical_symbols[z]
except KeyError:
self.invalid_element()
return False
self.elementinfo.set_text("")
self.legal_element = symb
return True
def makeatoms(self, *args):
self.update_element()
if self.legal_element is None:
self.atoms = None
self.pybut.python = None
else:
n = int(self.n.value)
m = int(self.m.value)
symb = self.legal_element
length = int(self.length.value)
bl = self.bondlength.value
self.atoms = nanotube(n, m, length=length, bond=bl, symbol=symb)
# XXX can this be translated?
self.pybut.python = py_template % {'n': n, 'm':m, 'length':length,
'symb':symb, 'bl':bl}
def apply(self, *args):
self.makeatoms()
if self.atoms is not None:
self.gui.new_atoms(self.atoms)
return True
else:
oops(_("No valid atoms."),
_("You have not (yet) specified a consistent "
"set of parameters."))
return False
def ok(self, *args):
if self.apply():
self.destroy()
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