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'''surfaceslab.py - Window for setting up surfaces
'''
import ase.build as build
import ase.gui.ui as ui
from ase.data import reference_states
from ase.gui.i18n import _, ngettext
from ase.gui.widgets import Element, pybutton
introtext = _("""\
Use this dialog to create surface slabs. Select the element by
writing the chemical symbol or the atomic number in the box. Then
select the desired surface structure. Note that some structures can
be created with an othogonal or a non-orthogonal unit cell, in these
cases the non-orthogonal unit cell will contain fewer atoms.
If the structure matches the experimental crystal structure, you can
look up the lattice constant, otherwise you have to specify it
yourself.""")
# Name, structure, orthogonal, function
surfaces = [(_('FCC(100)'), _('fcc'), 'ortho', build.fcc100),
(_('FCC(110)'), _('fcc'), 'ortho', build.fcc110),
(_('FCC(111)'), _('fcc'), 'both', build.fcc111),
(_('FCC(211)'), _('fcc'), 'ortho', build.fcc211),
(_('BCC(100)'), _('bcc'), 'ortho', build.bcc100),
(_('BCC(110)'), _('bcc'), 'both', build.bcc110),
(_('BCC(111)'), _('bcc'), 'both', build.bcc111),
(_('HCP(0001)'), _('hcp'), 'both', build.hcp0001),
(_('HCP(10-10)'), _('hcp'), 'ortho', build.hcp10m10),
(_('DIAMOND(100)'), _('diamond'), 'ortho', build.diamond100),
(_('DIAMOND(111)'), _('diamond'), 'non-ortho', build.diamond111)]
structures, crystal, orthogonal, functions = zip(*surfaces)
py_template = """
from ase.build import {func}
atoms = {func}(symbol='{symbol}', size={size},
a={a}, {c}vacuum={vacuum}, orthogonal={ortho})
"""
class SetupSurfaceSlab:
'''Window for setting up a surface.'''
def __init__(self, gui):
self.element = Element('', self.apply)
self.structure = ui.ComboBox(structures, structures,
self.structure_changed)
self.structure_warn = ui.Label('', 'red')
self.orthogonal = ui.CheckButton('', True, self.make)
self.lattice_a = ui.SpinBox(3.2, 0.0, 10.0, 0.001, self.make)
self.retrieve = ui.Button(_('Get from database'),
self.structure_changed)
self.lattice_c = ui.SpinBox(None, 0.0, 10.0, 0.001, self.make)
self.x = ui.SpinBox(1, 1, 30, 1, self.make)
self.x_warn = ui.Label('', 'red')
self.y = ui.SpinBox(1, 1, 30, 1, self.make)
self.y_warn = ui.Label('', 'red')
self.z = ui.SpinBox(1, 1, 30, 1, self.make)
self.vacuum_check = ui.CheckButton('', False, self.vacuum_checked)
self.vacuum = ui.SpinBox(5, 0, 40, 0.01, self.make)
self.description = ui.Label('')
win = self.win = ui.Window(_('Surface'), wmtype='utility')
win.add(ui.Text(introtext))
win.add(self.element)
win.add([_('Structure:'), self.structure, self.structure_warn])
win.add([_('Orthogonal cell:'), self.orthogonal])
win.add([_('Lattice constant:')])
win.add([_('\ta'), self.lattice_a, ('Å'), self.retrieve])
win.add([_('\tc'), self.lattice_c, ('Å')])
win.add([_('Size:')])
win.add([_('\tx: '), self.x, _(' unit cells'), self.x_warn])
win.add([_('\ty: '), self.y, _(' unit cells'), self.y_warn])
win.add([_('\tz: '), self.z, _(' unit cells')])
win.add([_('Vacuum: '), self.vacuum_check, self.vacuum, ('Å')])
win.add(self.description)
# TRANSLATORS: This is a title of a window.
win.add([pybutton(_('Creating a surface.'), self.make),
ui.Button(_('Apply'), self.apply),
ui.Button(_('OK'), self.ok)])
self.element.grab_focus()
self.gui = gui
self.atoms = None
self.lattice_c.active = False
self.vacuum.active = False
self.structure_changed()
def vacuum_checked(self, *args):
if self.vacuum_check.var.get():
self.vacuum.active = True
else:
self.vacuum.active = False
self.make()
def get_lattice(self, *args):
if self.element.symbol is None:
return
ref = reference_states[self.element.Z]
symmetry = "unknown"
for struct in surfaces:
if struct[0] == self.structure.value:
symmetry = struct[1]
if ref['symmetry'] != symmetry:
# TRANSLATORS: E.g. "... assume fcc crystal structure for Au"
self.structure_warn.text = (_('Error: Reference values assume {} '
'crystal structure for {}!').
format(ref['symmetry'],
self.element.symbol))
else:
if symmetry == 'fcc' or symmetry == 'bcc' or symmetry == 'diamond':
self.lattice_a.value = ref['a']
elif symmetry == 'hcp':
self.lattice_a.value = ref['a']
self.lattice_c.value = ref['a'] * ref['c/a']
self.make()
def structure_changed(self, *args):
for surface in surfaces:
if surface[0] == self.structure.value:
if surface[2] == 'ortho':
self.orthogonal.var.set(True)
self.orthogonal.check['state'] = ['disabled']
elif surface[2] == 'non-ortho':
self.orthogonal.var.set(False)
self.orthogonal.check['state'] = ['disabled']
else:
self.orthogonal.check['state'] = ['normal']
if surface[1] == _('hcp'):
self.lattice_c.active = True
self.lattice_c.value = round(self.lattice_a.value *
((8.0 / 3.0) ** (0.5)), 3)
else:
self.lattice_c.active = False
self.lattice_c.value = 'None'
self.get_lattice()
def make(self, *args):
symbol = self.element.symbol
self.atoms = None
self.description.text = ''
self.python = None
self.x_warn.text = ''
self.y_warn.text = ''
if symbol is None:
return None
x = self.x.value
y = self.y.value
z = self.z.value
size = (x, y, z)
a = self.lattice_a.value
c = self.lattice_c.value
vacuum = self.vacuum.value
if not self.vacuum_check.var.get():
vacuum = None
ortho = self.orthogonal.var.get()
ortho_warn_even = _('Please enter an even value for orthogonal cell')
struct = self.structure.value
if struct == _('BCC(111)') and y % 2 != 0 and ortho:
self.y_warn.text = ortho_warn_even
return None
if struct == _('BCC(110)') and y % 2 != 0 and ortho:
self.y_warn.text = ortho_warn_even
return None
if struct == _('FCC(111)') and y % 2 != 0 and ortho:
self.y_warn.text = ortho_warn_even
return None
if struct == _('FCC(211)') and x % 3 != 0 and ortho:
self.x_warn.text = _('Please enter a value divisible by 3'
' for orthogonal cell')
return None
if struct == _('HCP(0001)') and y % 2 != 0 and ortho:
self.y_warn.text = ortho_warn_even
return None
if struct == _('HCP(10-10)') and y % 2 != 0 and ortho:
self.y_warn.text = ortho_warn_even
return None
for surface in surfaces:
if surface[0] == struct:
c_py = ""
if surface[1] == _('hcp'):
self.atoms = surface[3](symbol, size, a, c, vacuum, ortho)
c_py = f"{c}, "
else:
self.atoms = surface[3](symbol, size, a, vacuum, ortho)
if vacuum is not None:
vacuumtext = _(' Vacuum: {} Å.').format(vacuum)
else:
vacuumtext = ''
natoms = len(self.atoms)
label = ngettext(
# TRANSLATORS: e.g. "Au fcc100 surface with 2 atoms."
# or "Au fcc100 surface with 2 atoms. Vacuum: 5 Å."
'{symbol} {surf} surface with one atom.{vacuum}',
'{symbol} {surf} surface with {natoms} atoms.{vacuum}',
natoms).format(symbol=symbol,
surf=surface[3].__name__,
natoms=natoms,
vacuum=vacuumtext)
self.description.text = label
return py_template.format(func=surface[3].__name__, a=a,
c=c_py, symbol=symbol, size=size,
ortho=ortho, vacuum=vacuum)
def apply(self, *args):
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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