def pywindow(title, callback):
code = callback()
if code is None:
ui.error(
_('No Python code'),
_('You have not (yet) specified a consistent set of parameters.'))
else:
win = ui.Window(title)
win.add(ui.Text(code))
def save_dialog(gui, filename=None):
dialog = ui.SaveFileDialog(gui.window.win, _('Save ...'))
ui.Text(text).pack(dialog.top)
filename = filename or dialog.go()
if not filename:
return
filename, index = parse_filename(filename)
if index is None:
index = slice(gui.frame, gui.frame + 1)
elif isinstance(index, basestring):
index = string2index(index)
elif isinstance(index, slice):
pass
else:
if index < 0:
index += len(gui.images)
index = slice(index, index + 1)
format = filetype(filename, read=False)
io = get_ioformat(format)
extra = {}
remove_hidden = False
if format in ['png', 'eps', 'pov']:
bbox = np.empty(4)
size = gui.window.size / gui.scale
bbox[0:2] = np.dot(gui.center, gui.axes[:, :2]) - size / 2
bbox[2:] = bbox[:2] + size
extra['rotation'] = gui.axes
extra['show_unit_cell'] = gui.window['toggle-show-unit-cell']
extra['bbox'] = bbox
colors = gui.get_colors(rgb=True)
extra['colors'] = [
rgb for rgb, visible in zip(colors, gui.images.visible) if visible
]
remove_hidden = True
images = [
gui.images.get_atoms(i, remove_hidden=remove_hidden)
for i in range(*index.indices(len(gui.images)))
]
if len(images) > 1 and io.single:
# We want to write multiple images, but the file format does not
# support it. The solution is to write multiple files, inserting
# a number in the file name before the suffix.
j = filename.rfind('.')
filename = filename[:j] + '{0:05d}' + filename[j:]
for i, atoms in enumerate(images):
write(filename.format(i), atoms, **extra)
else:
try:
write(filename, images, **extra)
except Exception as err:
from ase.gui.ui import showerror
showerror(_('Error'), err)
raise
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'))
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, (u'Å'), self.retrieve])
win.add([_('\tc'), self.lattice_c, (u'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, (u'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 __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'))
win.add(ui.Text(introtext))
win.add(self.element)
win.add([_('Bond length: '), self.bondlength, _(u'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 __init__(self, gui):
self.atoms = None
self.no_update = True
self.old_structure = 'undefined'
win = self.win = ui.Window(_('Nanoparticle'))
win.add(ui.Text(introtext))
self.element = Element('', self.apply)
lattice_button = ui.Button(_('Get structure'), self.set_structure_data)
self.elementinfo = ui.Label(' ')
win.add(self.element)
win.add(self.elementinfo)
win.add(lattice_button)
# The structure and lattice constant
labels = []
values = []
self.needs_4index = {}
self.needs_2lat = {}
self.factory = {}
for abbrev, name, n4, c, factory in self.structure_data:
labels.append(name)
values.append(abbrev)
self.needs_4index[abbrev] = n4
self.needs_2lat[abbrev] = c
self.factory[abbrev] = factory
self.structure = ui.ComboBox(labels, values, self.update_structure)
win.add([_('Structure:'), self.structure])
self.fourindex = self.needs_4index[values[0]]
self.a = ui.SpinBox(3.0, 0.0, 1000.0, 0.01, self.update)
self.c = ui.SpinBox(3.0, 0.0, 1000.0, 0.01, self.update)
win.add([_('Lattice constant: a ='), self.a, ' c =', self.c])
# Choose specification method
self.method = ui.ComboBox(
[_('Layer specification'),
_('Wulff construction')], ['layers', 'wulff'],
self.update_gui_method)
win.add([_('Method: '), self.method])
self.layerlabel = ui.Label('Missing text') # Filled in later
win.add(self.layerlabel)
self.direction_table_rows = ui.Rows()
win.add(self.direction_table_rows)
self.default_direction_table()
win.add(_('Add new direction:'))
self.new_direction_and_size_rows = ui.Rows()
win.add(self.new_direction_and_size_rows)
self.update_new_direction_and_size_stuff()
# Information
win.add(_('Information about the created cluster:'))
self.info = [
_('Number of atoms: '),
ui.Label('-'),
_(' Approx. diameter: '),
ui.Label('-')
]
win.add(self.info)
# Finalize setup
self.update_structure('fcc')
self.update_gui_method()
self.no_update = False
self.auto = ui.CheckButton(_('Automatic Apply'))
win.add(self.auto)
win.add([
pybutton(_('Creating a nanoparticle.'), self.makeatoms),
ui.helpbutton(helptext),
ui.Button(_('Apply'), self.apply),
ui.Button(_('OK'), self.ok)
])
self.gui = gui
self.smaller_button = None
self.largeer_button = None
self.element.grab_focus()