Chimie Théorique » QMX

#!/usr/bin/env python

import gtk

from math import sqrt

import numpy as np

from ase.gui.languages import translate as _

from ase.gui.widgets import pack, Help

class Repeat(gtk.Window):

    def __init__(self, gui):

        gtk.Window.__init__(self)

        self.set_title('Repeat')

        vbox = gtk.VBox()

        pack(vbox, gtk.Label(_('Repeat atoms:')))

        self.repeat = [gtk.Adjustment(r, 1, 9, 1) for r in gui.images.repeat]

        pack(vbox, [gtk.SpinButton(r, 0, 0) for r in self.repeat])

        for r in self.repeat:

            r.connect('value-changed', self.change)

        button = pack(vbox, gtk.Button('Set unit cell'))

        button.connect('clicked', self.set_unit_cell)

        self.add(vbox)

        vbox.show()

        self.show()

        self.gui = gui

    def change(self, adjustment):

        self.gui.images.repeat_images([int(r.value) for r in self.repeat])

        self.gui.set_coordinates()

        return True

    def set_unit_cell(self, button):

        self.gui.images.A *= self.gui.images.repeat.reshape((3, 1))

        self.gui.images.E *= self.gui.images.repeat.prod()

        self.gui.images.repeat = np.ones(3, int)

        for r in self.repeat:

            r.value = 1

        self.gui.set_coordinates()