Exemplo n.º 1
0
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))
Exemplo n.º 2
0
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
Exemplo n.º 3
0
    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()
Exemplo n.º 4
0
    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
Exemplo n.º 5
0
    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()