'''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()