Chimie Théorique » QMX

# encoding: utf-8

"""setupwindow.py - Window base class for setup modules.

"""

import gtk

from ase.gui.widgets import pack, cancel_apply_ok, oops

import ase

class SetupWindow(gtk.Window):

    "Base class for ase.gui setup windows."

    # __init__ inherited from gtk.Window

    def packtext(self, vbox, text, label=None):

        "Pack an text frame into the window."

        pack(vbox, gtk.Label(""))

        txtframe = gtk.Frame(label)

        txtlbl = gtk.Label(text)

        txtframe.add(txtlbl)

        txtlbl.show()

        pack(vbox, txtframe)

        pack(vbox, gtk.Label(""))

    def update_element(self, *args):

        "Called when a new element may have been entered."

        # Assumes the element widget is self.element and that a label

        # to keep updated is self.elementinfo.  The chemical symbol is

        # placed in self.legalelement - or None if the element is

        # invalid.

        elem = self.element.get_text()

        if not elem:

            self.invalid_element("  No element specified!")

            return False

        try:

            z = int(elem)

        except ValueError:

            # Probably a symbol

            try:

                z = ase.data.atomic_numbers[elem]

            except KeyError:

                self.invalid_element()

                return False

        try:

            symb = ase.data.chemical_symbols[z]

        except KeyError:

            self.invalid_element()

            return False

        name = ase.data.atomic_names[z]

        ref = ase.data.reference_states[z]

        if ref is None:

            struct = "No crystal structure data"

        else:

            struct = ref['symmetry'].lower()

            if struct == 'fcc' or struct == 'bcc':

                struct = "%s (a=%.3f Å)" % (struct, ref['a'])

        txt = "  %s: %s, Z=%i, %s" % (name, symb, z, struct)

        self.elementinfo.set_text(txt)

        self.legal_element = symb

        return True

    def invalid_element(self, txt="  ERROR: Invalid element!"):

        self.legal_element = False

        self.elementinfo.set_text(txt)