def __init__(self, gui):
SetupWindow.__init__(self)
self.set_title("Nanotube")
vbox = gtk.VBox()
# Intoductory text
self.packtext(vbox, introtext)
# Choose the element and bond length
label1 = gtk.Label("Element: ")
#label.set_alignment(0.0, 0.2)
self.element = gtk.Entry(max=3)
self.element.set_text("C")
self.element.connect('activate', self.update_element)
self.bondlength = gtk.Adjustment(1.42, 0.0, 1000.0, 0.01)
label2 = gtk.Label(" Bond length: ")
label3 = gtk.Label("Å")
bond_box = gtk.SpinButton(self.bondlength, 10.0, 3)
pack(vbox, [label1, self.element, label2, bond_box, label3])
self.elementinfo = gtk.Label("")
self.elementinfo.modify_fg(gtk.STATE_NORMAL,
gtk.gdk.color_parse('#FF0000'))
pack(vbox, [self.elementinfo])
pack(vbox, gtk.Label(""))
# Choose the structure.
pack(vbox, [gtk.Label("Select roll-up vector (n,m) and tube length:")])
label1 = gtk.Label("n: ")
label2 = gtk.Label(" m: ")
self.n = gtk.Adjustment(5, 1, 100, 1)
self.m = gtk.Adjustment(5, 0, 100, 1)
spinn = gtk.SpinButton(self.n, 0, 0)
spinm = gtk.SpinButton(self.m, 0, 0)
label3 = gtk.Label(" Length: ")
self.length = gtk.Adjustment(1, 1, 100, 1)
spinl = gtk.SpinButton(self.length, 0, 0)
pack(vbox, [label1, spinn, label2, spinm, label3, spinl])
self.err = gtk.Label("")
self.err.modify_fg(gtk.STATE_NORMAL, gtk.gdk.color_parse('#FF0000'))
pack(vbox, [self.err])
pack(vbox, gtk.Label(""))
self.n.connect('value-changed', self.update_n)
self.m.connect('value-changed', self.update_m)
# Buttons
self.pybut = PyButton("Creating a nanoparticle.")
self.pybut.connect('clicked', self.makeatoms)
buts = cancel_apply_ok(cancel=lambda widget: self.destroy(),
apply=self.apply,
ok=self.ok)
pack(vbox, [self.pybut, buts], end=True, bottom=True)
# Finalize setup
self.add(vbox)
vbox.show()
self.show()
self.gui = gui
def __init__(self, gui):
SetupWindow.__init__(self)
self.set_title(_("Nanotube"))
vbox = gtk.VBox()
# Intoductory text
self.packtext(vbox, introtext)
# Choose the element and bond length
label1 = gtk.Label(_("Element: "))
#label.set_alignment(0.0, 0.2)
self.element = gtk.Entry(max=3)
self.element.set_text("C")
self.element.connect('activate', self.update_element)
self.bondlength = gtk.Adjustment(1.42, 0.0, 1000.0, 0.01)
label2 = gtk.Label(_(" Bond length: "))
label3 = gtk.Label(_("Å"))
bond_box = gtk.SpinButton(self.bondlength, 10.0, 3)
pack(vbox, [label1, self.element, label2, bond_box, label3])
self.elementinfo = gtk.Label("")
self.elementinfo.modify_fg(gtk.STATE_NORMAL,
gtk.gdk.color_parse('#FF0000'))
pack(vbox, [self.elementinfo])
pack(vbox, gtk.Label(""))
# Choose the structure.
pack(vbox, [gtk.Label(_("Select roll-up vector (n,m) "
"and tube length:"))])
label1 = gtk.Label("n: ")
label2 = gtk.Label(" m: ")
self.n = gtk.Adjustment(5, 1, 100, 1)
self.m = gtk.Adjustment(5, 0, 100, 1)
spinn = gtk.SpinButton(self.n, 0, 0)
spinm = gtk.SpinButton(self.m, 0, 0)
label3 = gtk.Label(_(" Length: "))
self.length = gtk.Adjustment(1, 1, 100, 1)
spinl = gtk.SpinButton(self.length, 0, 0)
pack(vbox, [label1, spinn, label2, spinm, label3, spinl])
self.err = gtk.Label("")
self.err.modify_fg(gtk.STATE_NORMAL, gtk.gdk.color_parse('#FF0000'))
pack(vbox, [self.err])
pack(vbox, gtk.Label(""))
# Buttons
self.pybut = PyButton(_("Creating a nanoparticle."))
self.pybut.connect('clicked', self.makeatoms)
buts = cancel_apply_ok(cancel=lambda widget: self.destroy(),
apply=self.apply,
ok=self.ok)
pack(vbox, [self.pybut, buts], end=True, bottom=True)
# Finalize setup
self.add(vbox)
vbox.show()
self.show()
self.gui = gui
def __init__(self, gui):
gtk.Window.__init__(self)
self.gui = gui
self.colormode = gui.colormode
self.actual_colordata = None
self.set_title(_("Colors"))
vbox = gtk.VBox()
self.add(vbox)
vbox.show()
# The main layout consists of two columns, the leftmost split in an upper and lower part.
self.maintable = gtk.Table(2,2)
pack(vbox, self.maintable)
self.methodbox = gtk.VBox()
self.methodbox.show()
self.maintable.attach(self.methodbox, 0, 1, 0, 1)
self.scalebox = gtk.VBox()
self.scalebox.show()
self.maintable.attach(self.scalebox, 0, 1, 1, 2)
self.colorbox = gtk.Frame()
self.colorbox.show()
self.maintable.attach(self.colorbox, 1, 2, 0, 2, gtk.EXPAND)
# Upper left: Choose how the atoms are colored.
lbl = gtk.Label(_("Choose how the atoms are colored:"))
pack(self.methodbox, [lbl])
self.radio_jmol = gtk.RadioButton(None, _('By atomic number, default "jmol" colors'))
self.radio_atno = gtk.RadioButton(self.radio_jmol,
_('By atomic number, user specified'))
self.radio_tag = gtk.RadioButton(self.radio_jmol, _('By tag'))
self.radio_force = gtk.RadioButton(self.radio_jmol, _('By force'))
self.radio_velocity = gtk.RadioButton(self.radio_jmol, _('By velocity'))
self.radio_manual = gtk.RadioButton(self.radio_jmol, _('Manually specified'))
self.radio_same = gtk.RadioButton(self.radio_jmol, _('All the same color'))
self.force_box = gtk.VBox()
self.velocity_box = gtk.VBox()
for widget in (self.radio_jmol, self.radio_atno, self.radio_tag,
self.radio_force, self.force_box, self.radio_velocity,
self.velocity_box, self.radio_manual, self.radio_same):
pack(self.methodbox, [widget])
if isinstance(widget, gtk.RadioButton):
widget.connect('toggled', self.method_radio_changed)
# Now fill in the box for additional information in case the force is used.
self.force_label = gtk.Label(_("This should not be displayed!"))
pack(self.force_box, [self.force_label])
self.force_min = gtk.Adjustment(0.0, 0.0, 100.0, 0.05)
self.force_max = gtk.Adjustment(0.0, 0.0, 100.0, 0.05)
self.force_steps = gtk.Adjustment(10, 2, 500, 1)
force_apply = gtk.Button(_('Update'))
force_apply.connect('clicked', self.set_force_colors)
pack(self.force_box, [gtk.Label(_('Min: ')),
gtk.SpinButton(self.force_min, 10.0, 2),
gtk.Label(_(' Max: ')),
gtk.SpinButton(self.force_max, 10.0, 2),
gtk.Label(_(' Steps: ')),
gtk.SpinButton(self.force_steps, 1, 0),
gtk.Label(' '),
force_apply])
self.force_box.hide()
# Now fill in the box for additional information in case the velocity is used.
self.velocity_label = gtk.Label("This should not be displayed!")
pack(self.velocity_box, [self.velocity_label])
self.velocity_min = gtk.Adjustment(0.0, 0.0, 10.0, 0.005)
self.velocity_max = gtk.Adjustment(0.0, 0.0, 10.0, 0.005)
self.velocity_steps = gtk.Adjustment(10, 2, 500, 1)
velocity_apply = gtk.Button(_('Update'))
velocity_apply.connect('clicked', self.set_velocity_colors)
pack(self.velocity_box, [gtk.Label(_('Min: ')),
gtk.SpinButton(self.velocity_min, 10.0, 3),
gtk.Label(_(' Max: ')),
gtk.SpinButton(self.velocity_max, 10.0, 3),
gtk.Label(_(' Steps: ')),
gtk.SpinButton(self.velocity_steps, 1, 0),
gtk.Label(' '),
velocity_apply])
self.velocity_box.hide()
# Lower left: Create a color scale
pack(self.scalebox, gtk.Label(""))
lbl = gtk.Label(_('Create a color scale:'))
pack(self.scalebox, [lbl])
color_scales = (
_('Black - white'),
_('Black - red - yellow - white'),
_('Black - green - white'),
_('Black - blue - cyan'),
_('Hue'),
_('Named colors')
)
self.scaletype_created = None
self.scaletype = gtk.combo_box_new_text()
for s in color_scales:
self.scaletype.append_text(s)
self.createscale = gtk.Button(_("Create"))
pack(self.scalebox, [self.scaletype, self.createscale])
self.createscale.connect('clicked', self.create_color_scale)
# The actually colors are specified in a box possibly with scrollbars
self.colorwin = gtk.ScrolledWindow()
self.colorwin.set_policy(gtk.POLICY_NEVER, gtk.POLICY_AUTOMATIC)
self.colorwin.show()
self.colorbox.add(self.colorwin)
self.colorwin.add_with_viewport(gtk.VBox()) # Dummy contents
buts = cancel_apply_ok(cancel=lambda widget: self.destroy(),
apply=self.apply,
ok=self.ok)
pack(vbox, [buts], end=True, bottom=True)
# Make the initial setup of the colors
self.color_errors = {}
self.init_colors_from_gui()
self.show()
gui.register_vulnerable(self)
def __init__(self, gui):
SetupWindow.__init__(self)
self.set_title("Nanoparticle")
self.atoms = None
self.no_update = True
vbox = gtk.VBox()
# Intoductory text
self.packtext(vbox, introtext)
# Choose the element
label = gtk.Label("Element: ")
label.set_alignment(0.0, 0.2)
element = gtk.Entry(max=3)
self.element = element
lattice_button = gtk.Button("Get structure")
lattice_button.connect('clicked', self.set_structure_data)
self.elementinfo = gtk.Label(" ")
pack(vbox, [label, element, self.elementinfo, lattice_button],
end=True)
self.element.connect('activate', self.update)
self.legal_element = False
# The structure and lattice constant
label = gtk.Label("Structure: ")
self.structure = gtk.combo_box_new_text()
self.list_of_structures = []
self.needs_4index = {}
self.needs_2lat = {}
self.factory = {}
for abbrev, name, n4, c, factory in self.structure_data:
self.structure.append_text(name)
self.list_of_structures.append(abbrev)
self.needs_4index[abbrev] = n4
self.needs_2lat[abbrev] = c
self.factory[abbrev] = factory
self.structure.set_active(0)
self.fourindex = self.needs_4index[self.list_of_structures[0]]
self.structure.connect('changed', self.update_structure)
label2 = gtk.Label("Lattice constant: a =")
self.lattice_const_a = gtk.Adjustment(3.0, 0.0, 1000.0, 0.01)
self.lattice_const_c = gtk.Adjustment(5.0, 0.0, 1000.0, 0.01)
self.lattice_box_a = gtk.SpinButton(self.lattice_const_a, 10.0, 3)
self.lattice_box_c = gtk.SpinButton(self.lattice_const_c, 10.0, 3)
self.lattice_box_a.numeric = True
self.lattice_box_c.numeric = True
self.lattice_label_c = gtk.Label(" c =")
pack(vbox, [label, self.structure])
pack(vbox, [
label2, self.lattice_box_a, self.lattice_label_c,
self.lattice_box_c
])
self.lattice_label_c.hide()
self.lattice_box_c.hide()
self.lattice_const_a.connect('value-changed', self.update)
self.lattice_const_c.connect('value-changed', self.update)
# Choose specification method
label = gtk.Label("Method: ")
self.method = gtk.combo_box_new_text()
for meth in ("Layer specification", "Wulff construction"):
self.method.append_text(meth)
self.method.set_active(0)
self.method.connect('changed', self.update_gui_method)
pack(vbox, [label, self.method])
pack(vbox, gtk.Label(""))
self.old_structure = None
frame = gtk.Frame()
pack(vbox, frame)
framebox = gtk.VBox()
frame.add(framebox)
framebox.show()
self.layerlabel = gtk.Label("Missing text") # Filled in later
pack(framebox, [self.layerlabel])
# This box will contain a single table that is replaced when
# the list of directions is changed.
self.direction_table_box = gtk.VBox()
pack(framebox, self.direction_table_box)
pack(self.direction_table_box, gtk.Label("Dummy placeholder object"))
pack(framebox, gtk.Label(""))
pack(framebox, [gtk.Label("Add new direction:")])
self.newdir_label = []
self.newdir_box = []
self.newdir_index = []
packlist = []
for txt in ('(', ', ', ', ', ', '):
self.newdir_label.append(gtk.Label(txt))
adj = gtk.Adjustment(0, -100, 100, 1)
self.newdir_box.append(gtk.SpinButton(adj, 1, 0))
self.newdir_index.append(adj)
packlist.append(self.newdir_label[-1])
packlist.append(self.newdir_box[-1])
self.newdir_layers = gtk.Adjustment(5, 0, 100, 1)
self.newdir_layers_box = gtk.SpinButton(self.newdir_layers, 1, 0)
self.newdir_esurf = gtk.Adjustment(1.0, 0, 1000.0, 0.1)
self.newdir_esurf_box = gtk.SpinButton(self.newdir_esurf, 10, 3)
addbutton = gtk.Button("Add")
addbutton.connect('clicked', self.row_add)
packlist.extend([
gtk.Label("): "), self.newdir_layers_box, self.newdir_esurf_box,
gtk.Label(" "), addbutton
])
pack(framebox, packlist)
self.defaultbutton = gtk.Button("Set all directions to default values")
self.defaultbutton.connect('clicked', self.default_direction_table)
self.default_direction_table()
# Extra widgets for the Wulff construction
self.wulffbox = gtk.VBox()
pack(vbox, self.wulffbox)
label = gtk.Label("Particle size: ")
self.size_n_radio = gtk.RadioButton(None, "Number of atoms: ")
self.size_n_radio.set_active(True)
self.size_n_adj = gtk.Adjustment(100, 1, 100000, 1)
self.size_n_spin = gtk.SpinButton(self.size_n_adj, 0, 0)
self.size_dia_radio = gtk.RadioButton(self.size_n_radio, "Volume: ")
self.size_dia_adj = gtk.Adjustment(1.0, 0, 100.0, 0.1)
self.size_dia_spin = gtk.SpinButton(self.size_dia_adj, 10.0, 2)
pack(self.wulffbox, [
label, self.size_n_radio, self.size_n_spin,
gtk.Label(" "), self.size_dia_radio, self.size_dia_spin,
gtk.Label("ų")
])
self.size_n_radio.connect("toggled", self.update_gui_size)
self.size_dia_radio.connect("toggled", self.update_gui_size)
self.size_n_adj.connect("value-changed", self.update_size_n)
self.size_dia_adj.connect("value-changed", self.update_size_dia)
label = gtk.Label(
"Rounding: If exact size is not possible, choose the size")
pack(self.wulffbox, [label])
self.round_above = gtk.RadioButton(None, "above ")
self.round_below = gtk.RadioButton(self.round_above, "below ")
self.round_closest = gtk.RadioButton(self.round_above, "closest ")
self.round_closest.set_active(True)
butbox = gtk.HButtonBox()
self.smaller_button = gtk.Button("Smaller")
self.larger_button = gtk.Button("Larger")
self.smaller_button.connect('clicked', self.wulff_smaller)
self.larger_button.connect('clicked', self.wulff_larger)
pack(butbox, [self.smaller_button, self.larger_button])
buts = [self.round_above, self.round_below, self.round_closest]
for b in buts:
b.connect("toggled", self.update)
buts.append(butbox)
pack(self.wulffbox, buts, end=True)
# Information
pack(vbox, gtk.Label(""))
infobox = gtk.VBox()
label1 = gtk.Label("Number of atoms: ")
self.natoms_label = gtk.Label("-")
label2 = gtk.Label(" Approx. diameter: ")
self.dia1_label = gtk.Label("-")
pack(infobox, [label1, self.natoms_label, label2, self.dia1_label])
pack(infobox, gtk.Label(""))
infoframe = gtk.Frame("Information about the created cluster:")
infoframe.add(infobox)
infobox.show()
pack(vbox, infoframe)
# Buttons
self.pybut = PyButton("Creating a nanoparticle.")
self.pybut.connect('clicked', self.makeatoms)
helpbut = help(helptext)
buts = cancel_apply_ok(cancel=lambda widget: self.destroy(),
apply=self.apply,
ok=self.ok)
pack(vbox, [self.pybut, helpbut, buts], end=True, bottom=True)
self.auto = gtk.CheckButton("Automatic Apply")
fr = gtk.Frame()
fr.add(self.auto)
fr.show_all()
pack(vbox, [fr], end=True, bottom=True)
# Finalize setup
self.update_structure()
self.update_gui_method()
self.add(vbox)
vbox.show()
self.show()
self.gui = gui
self.no_update = False
def __init__(self, gui):
SetupWindow.__init__(self)
self.set_title(_("Graphene"))
vbox = gtk.VBox()
# Intoductory text
self.packtext(vbox, introtext)
# Choose structure
label = gtk.Label(_("Structure: "))
self.struct = gtk.combo_box_new_text()
for s in (_("Infinite sheet"), _("Unsaturated ribbon"),
_("Saturated ribbon")):
self.struct.append_text(s)
self.struct.set_active(0)
self.struct.connect('changed', self.update_gui)
pack(vbox, [label, self.struct])
# Orientation
label = gtk.Label(_("Orientation: "))
self.orient = gtk.combo_box_new_text()
self.orient_text = []
for s in (_("zigzag"), _("armchair")):
self.orient.append_text(s)
self.orient_text.append(s)
self.orient.set_active(0)
self.orient.connect('changed', self.update_gui)
pack(vbox, [label, self.orient])
pack(vbox, gtk.Label(""))
# Choose the element and bond length
label1 = gtk.Label("Element: ")
#label.set_alignment(0.0, 0.2)
self.element = gtk.Entry(max=3)
self.element.set_text("C")
self.element.connect('activate', self.update_element)
self.bondlength = gtk.Adjustment(1.42, 0.0, 1000.0, 0.01)
label2 = gtk.Label(_(" Bond length: "))
label3 = gtk.Label(_("Å"))
bond_box = gtk.SpinButton(self.bondlength, 10.0, 3)
pack(vbox, [label1, self.element, label2, bond_box, label3])
# Choose the saturation element and bond length
self.sat_label1 = gtk.Label(_("Saturation: "))
#label.set_alignment(0.0, 0.2)
self.element2 = gtk.Entry(max=3)
self.element2.set_text(_("H"))
self.element2.connect('activate', self.update_element)
self.bondlength2 = gtk.Adjustment(1.12, 0.0, 1000.0, 0.01)
self.sat_label2 = gtk.Label(_(" Bond length: "))
self.sat_label3 = gtk.Label(_("Å"))
self.bond_box = gtk.SpinButton(self.bondlength2, 10.0, 3)
pack(vbox, [
self.sat_label1, self.element2, self.sat_label2, self.bond_box,
self.sat_label3
])
self.elementinfo = gtk.Label("")
self.elementinfo.modify_fg(gtk.STATE_NORMAL,
gtk.gdk.color_parse('#FF0000'))
pack(vbox, [self.elementinfo])
pack(vbox, gtk.Label(""))
# Size
label1 = gtk.Label(_("Width: "))
label2 = gtk.Label(_(" Length: "))
self.n = gtk.Adjustment(1, 1, 100, 1)
self.m = gtk.Adjustment(1, 1, 100, 1)
spinn = gtk.SpinButton(self.n, 0, 0)
spinm = gtk.SpinButton(self.m, 0, 0)
pack(vbox, [label1, spinn, label2, spinm])
# Vacuum
label1 = gtk.Label(_("Vacuum: "))
self.vacuum = gtk.Adjustment(5.0, 0.0, 1000.0, 0.1)
label2 = gtk.Label(_("Å"))
vac_box = gtk.SpinButton(self.vacuum, 10.0, 2)
pack(vbox, [label1, vac_box, label2])
pack(vbox, gtk.Label(""))
# Buttons
#self.pybut = PyButton("Creating a nanoparticle.")
#self.pybut.connect('clicked', self.makeatoms)
buts = cancel_apply_ok(cancel=lambda widget: self.destroy(),
apply=self.apply,
ok=self.ok)
pack(vbox, [buts], end=True, bottom=True)
# Finalize setup
self.update_gui()
self.add(vbox)
vbox.show()
self.show()
self.gui = gui
def __init__(self, gui):
SetupWindow.__init__(self)
self.set_title(_("Create Bulk Crystal by Spacegroup"))
self.atoms = None
vbox = gtk.VBox()
self.packtext(vbox, introtext)
self.structinfo = gtk.combo_box_new_text()
self.structures = {}
for c in crystal_definitions:
self.structinfo.append_text(c[0])
self.structures[c[0]] = c
self.structinfo.set_active(0)
self.structinfo.connect("changed", self.set_lattice_type)
self.spacegroup = gtk.Entry(max=14)
self.spacegroup.set_text('P 1')
self.elementinfo = gtk.Label("")
self.spacegroupinfo = gtk.Label(_('Number: 1'))
pack(vbox, [
gtk.Label(_("Lattice: ")), self.structinfo,
gtk.Label(_("\tSpace group: ")), self.spacegroup,
gtk.Label(' '), self.spacegroupinfo,
gtk.Label(' '), self.elementinfo
])
pack(vbox, [gtk.Label("")])
self.size = [gtk.Adjustment(1, 1, 100, 1) for i in range(3)]
buttons = [gtk.SpinButton(s, 0, 0) for s in self.size]
pack(vbox, [
gtk.Label(_("Size: x: ")), buttons[0],
gtk.Label(_(" y: ")), buttons[1],
gtk.Label(_(" z: ")), buttons[2],
gtk.Label(_(" unit cells"))
])
pack(vbox, [gtk.Label("")])
self.lattice_lengths = [
gtk.Adjustment(3.0, 0.0, 1000.0, 0.01) for i in range(3)
]
self.lattice_angles = [
gtk.Adjustment(90.0, 0.0, 180.0, 1) for i in range(3)
]
self.lattice_lbuts = [
gtk.SpinButton(self.lattice_lengths[i], 0, 0) for i in range(3)
]
self.lattice_abuts = [
gtk.SpinButton(self.lattice_angles[i], 0, 0) for i in range(3)
]
for i in self.lattice_lbuts:
i.set_digits(5)
for i in self.lattice_abuts:
i.set_digits(3)
self.lattice_lequals = [gtk.combo_box_new_text() for i in range(3)]
self.lattice_aequals = [gtk.combo_box_new_text() for i in range(3)]
self.lattice_lequals[0].append_text(_('free'))
self.lattice_lequals[0].append_text(_('equals b'))
self.lattice_lequals[0].append_text(_('equals c'))
self.lattice_lequals[0].append_text(_('fixed'))
self.lattice_lequals[1].append_text(_('free'))
self.lattice_lequals[1].append_text(_('equals a'))
self.lattice_lequals[1].append_text(_('equals c'))
self.lattice_lequals[1].append_text(_('fixed'))
self.lattice_lequals[2].append_text(_('free'))
self.lattice_lequals[2].append_text(_('equals a'))
self.lattice_lequals[2].append_text(_('equals b'))
self.lattice_lequals[2].append_text(_('fixed'))
self.lattice_aequals[0].append_text(_('free'))
self.lattice_aequals[0].append_text(_('equals beta'))
self.lattice_aequals[0].append_text(_('equals gamma'))
self.lattice_aequals[0].append_text(_('fixed'))
self.lattice_aequals[1].append_text(_('free'))
self.lattice_aequals[1].append_text(_('equals alpha'))
self.lattice_aequals[1].append_text(_('equals gamma'))
self.lattice_aequals[1].append_text(_('fixed'))
self.lattice_aequals[2].append_text(_('free'))
self.lattice_aequals[2].append_text(_('equals alpha'))
self.lattice_aequals[2].append_text(_('equals beta'))
self.lattice_aequals[2].append_text(_('fixed'))
for i in range(3):
self.lattice_lequals[i].set_active(0)
self.lattice_aequals[i].set_active(0)
pack(vbox, [gtk.Label(_('Lattice parameters'))])
pack(vbox, [
gtk.Label(_('\t\ta:\t')), self.lattice_lbuts[0],
gtk.Label(' '), self.lattice_lequals[0],
gtk.Label(_('\talpha:\t')), self.lattice_abuts[0],
gtk.Label(' '), self.lattice_aequals[0]
])
pack(vbox, [
gtk.Label(_('\t\tb:\t')), self.lattice_lbuts[1],
gtk.Label(' '), self.lattice_lequals[1],
gtk.Label(_('\tbeta:\t')), self.lattice_abuts[1],
gtk.Label(' '), self.lattice_aequals[1]
])
pack(vbox, [
gtk.Label(_('\t\tc:\t')), self.lattice_lbuts[2],
gtk.Label(' '), self.lattice_lequals[2],
gtk.Label(_('\tgamma:\t')), self.lattice_abuts[2],
gtk.Label(' '), self.lattice_aequals[2]
])
self.get_data = gtk.Button(_("Get from database"))
self.get_data.connect("clicked", self.get_from_database)
self.get_data.set_sensitive(False)
pack(vbox, [gtk.Label(" "), self.get_data])
pack(vbox, [gtk.Label("")])
pack(vbox, [gtk.Label(_("Basis: "))])
self.elements = [[
gtk.Entry(max=3),
gtk.Entry(max=8),
gtk.Entry(max=8),
gtk.Entry(max=8), True
]]
self.element = self.elements[0][0]
add_atom = gtk.Button(stock=gtk.STOCK_ADD)
add_atom.connect("clicked", self.add_basis_atom)
add_atom.connect("activate", self.add_basis_atom)
pack(vbox, [
gtk.Label(_(' Element:\t')), self.elements[0][0],
gtk.Label(_('\tx: ')), self.elements[0][1],
gtk.Label(_(' y: ')), self.elements[0][2],
gtk.Label(_(' z: ')), self.elements[0][3],
gtk.Label('\t'), add_atom
])
self.vbox_basis = gtk.VBox()
swin = gtk.ScrolledWindow()
swin.set_border_width(0)
swin.set_policy(gtk.POLICY_AUTOMATIC, gtk.POLICY_AUTOMATIC)
vbox.pack_start(swin, True, True, 0)
swin.add_with_viewport(self.vbox_basis)
self.vbox_basis.get_parent().set_shadow_type(gtk.SHADOW_NONE)
self.vbox_basis.get_parent().set_size_request(-1, 100)
swin.show()
pack(self.vbox_basis, [gtk.Label('')])
pack(vbox, [self.vbox_basis])
self.vbox_basis.show()
pack(vbox, [gtk.Label("")])
self.status = gtk.Label("")
pack(vbox, [self.status])
pack(vbox, [gtk.Label("")])
self.pybut = PyButton(_("Creating a crystal."))
self.pybut.connect('clicked', self.update)
clear = gtk.Button(stock=gtk.STOCK_CLEAR)
clear.connect("clicked", self.clear)
buts = cancel_apply_ok(cancel=lambda widget: self.destroy(),
apply=self.apply,
ok=self.ok)
pack(vbox, [self.pybut, clear, buts], end=True, bottom=True)
self.structinfo.connect("changed", self.update)
self.spacegroup.connect("activate", self.update)
for s in self.size:
s.connect("value-changed", self.update)
for el in self.elements:
if el[-1]:
for i in el[:-1]:
i.connect("activate", self.update)
i.connect("changed", self.update)
for i in range(3):
self.lattice_lbuts[i].connect("value-changed", self.update)
self.lattice_abuts[i].connect("value-changed", self.update)
self.lattice_lequals[i].connect("changed", self.update)
self.lattice_aequals[i].connect("changed", self.update)
self.clearing_in_process = False
self.gui = gui
self.add(vbox)
vbox.show()
self.show()
def __init__(self, gui):
SetupWindow.__init__(self)
self.set_title(_('Surface'))
self.atoms = None
vbox = gtk.VBox()
# Intoductory text
self.packtext(vbox, introtext)
# Choose the element
label = gtk.Label(_('Element: '))
element = gtk.Entry(max=3)
self.element = element
self.elementinfo = gtk.Label('')
pack(vbox, [label, element, self.elementinfo])
self.element.connect('activate', self.update)
self.legal_element = False
# Choose the surface structure
label = gtk.Label(_('Structure: '))
self.structchoice = gtk.combo_box_new_text()
self.surfinfo = {}
for s in surfaces:
assert len(s) == 5
self.structchoice.append_text(s[0])
self.surfinfo[s[0]] = s
pack(vbox, [label, self.structchoice])
self.structchoice.connect('changed', self.update)
# Choose the lattice constant
tbl = gtk.Table(2, 3)
label = gtk.Label(_('Lattice constant: '))
tbl.attach(label, 0, 1, 0, 1)
vbox2 = gtk.VBox() # For the non-HCP stuff
self.vbox_hcp = gtk.VBox() # For the HCP stuff.
self.lattice_const = gtk.Adjustment(3.0, 0.0, 1000.0, 0.01)
lattice_box = gtk.SpinButton(self.lattice_const, 10.0, 3)
lattice_box.numeric = True
pack(vbox2, [gtk.Label(_('a:')), lattice_box, gtk.Label(_(u'Å'))])
tbl.attach(vbox2, 1, 2, 0, 1)
lattice_button = gtk.Button(_('Get from database'))
tbl.attach(lattice_button, 2, 3, 0, 1)
# HCP stuff
self.hcp_ideal = (8 / 3)**(1 / 3)
self.lattice_const_c = gtk.Adjustment(self.lattice_const.value *
self.hcp_ideal,
0.0, 1000.0, 0.01)
lattice_box_c = gtk.SpinButton(self.lattice_const_c, 10.0, 3)
lattice_box_c.numeric = True
pack(self.vbox_hcp, [gtk.Label('c:'),
lattice_box_c, gtk.Label(u'Å')])
self.hcp_c_over_a_format = 'c/a: %.3f ' + _('(%.1f %% of ideal)')
self.hcp_c_over_a_label = gtk.Label(self.hcp_c_over_a_format %
(self.hcp_ideal, 100.0))
pack(self.vbox_hcp, [self.hcp_c_over_a_label])
tbl.attach(self.vbox_hcp, 1, 2, 1, 2)
tbl.show_all()
pack(vbox, [tbl])
self.lattice_const.connect('value-changed', self.update)
self.lattice_const_c.connect('value-changed', self.update)
lattice_button.connect('clicked', self.get_lattice_const)
pack(vbox, gtk.Label(''))
# System size
self.size = [gtk.Adjustment(1, 1, 100, 1) for i in range(3)]
buttons = [gtk.SpinButton(s, 0, 0) for s in self.size]
self.vacuum = gtk.Adjustment(10.0, 0, 100.0, 0.1)
vacuum_box = gtk.SpinButton(self.vacuum, 0.0, 1)
pack(vbox, [gtk.Label(_('Size: \tx: ')), buttons[0],
gtk.Label(_(' unit cells'))])
pack(vbox, [gtk.Label(_('\t\ty: ')), buttons[1],
gtk.Label(_(' unit cells'))])
pack(vbox, [gtk.Label(_(' \t\tz: ')), buttons[2],
gtk.Label(_(' layers, ')),
vacuum_box, gtk.Label(_(u' Å vacuum'))])
self.nosize = _('\t\tNo size information yet.')
self.sizelabel = gtk.Label(self.nosize)
pack(vbox, [self.sizelabel])
for s in self.size:
s.connect('value-changed', self.update)
self.vacuum.connect('value-changed', self.update)
pack(vbox, gtk.Label(''))
# Buttons
self.pybut = PyButton(_('Creating a surface slab.'))
self.pybut.connect('clicked', self.update)
buts = cancel_apply_ok(cancel=lambda widget: self.destroy(),
apply=self.apply,
ok=self.ok)
pack(vbox, [self.pybut, buts], end=True, bottom=True)
self.add(vbox)
vbox.show()
self.show()
self.gui = gui
# Hide the HCP stuff to begin with.
self.vbox_hcp.hide_all()
def __init__(self, gui):
SetupWindow.__init__(self)
self.set_title("Surface")
self.atoms = None
vbox = gtk.VBox()
# Intoductory text
self.packtext(vbox, introtext)
# Choose the element
label = gtk.Label("Element: ")
element = gtk.Entry(max=3)
self.element = element
self.elementinfo = gtk.Label("")
pack(vbox, [label, element, self.elementinfo])
self.element.connect('activate', self.update)
self.legal_element = False
# Choose the surface structure
label = gtk.Label("Structure: ")
self.structchoice = gtk.combo_box_new_text()
self.surfinfo = {}
for s in surfaces:
assert len(s) == 5
self.structchoice.append_text(s[0])
self.surfinfo[s[0]] = s
pack(vbox, [label, self.structchoice])
self.structchoice.connect('changed', self.update)
# Choose the lattice constant
tbl = gtk.Table(2, 3)
label = gtk.Label("Lattice constant: ")
tbl.attach(label, 0, 1, 0, 1)
vbox2 = gtk.VBox() # For the non-HCP stuff
self.vbox_hcp = gtk.VBox() # For the HCP stuff.
self.lattice_const = gtk.Adjustment(3.0, 0.0, 1000.0, 0.01)
lattice_box = gtk.SpinButton(self.lattice_const, 10.0, 3)
lattice_box.numeric = True
pack(vbox2, [gtk.Label("a:"), lattice_box, gtk.Label("Å")])
tbl.attach(vbox2, 1, 2, 0, 1)
lattice_button = gtk.Button("Get from database")
tbl.attach(lattice_button, 2, 3, 0, 1)
# HCP stuff
self.hcp_ideal = (8.0/3)**(1.0/3)
self.lattice_const_c = gtk.Adjustment(self.lattice_const.value * self.hcp_ideal,
0.0, 1000.0, 0.01)
lattice_box_c = gtk.SpinButton(self.lattice_const_c, 10.0, 3)
lattice_box_c.numeric = True
pack(self.vbox_hcp, [gtk.Label("c:"), lattice_box_c, gtk.Label("Å")])
self.hcp_c_over_a_format = "c/a: %.3f (%.1f %% of ideal)"
self.hcp_c_over_a_label = gtk.Label(self.hcp_c_over_a_format % (self.hcp_ideal,
100.0))
pack(self.vbox_hcp, [self.hcp_c_over_a_label])
tbl.attach(self.vbox_hcp, 1, 2, 1, 2)
tbl.show_all()
pack(vbox, [tbl])
self.lattice_const.connect('value-changed', self.update)
self.lattice_const_c.connect('value-changed', self.update)
lattice_button.connect('clicked', self.get_lattice_const)
pack(vbox, gtk.Label(""))
# System size
self.size = [gtk.Adjustment(1, 1, 100, 1) for i in range(3)]
buttons = [gtk.SpinButton(s, 0, 0) for s in self.size]
self.vacuum = gtk.Adjustment(10.0, 0, 100.0, 0.1)
vacuum_box = gtk.SpinButton(self.vacuum, 0.0, 1)
pack(vbox, [gtk.Label("Size: \tx: "), buttons[0],
gtk.Label(" unit cells")])
pack(vbox, [gtk.Label("\t\ty: "), buttons[1],
gtk.Label(" unit cells")])
pack(vbox, [gtk.Label(" \t\tz: "), buttons[2],
gtk.Label(" layers, "),
vacuum_box, gtk.Label(" Å vacuum")])
self.nosize = "\t\tNo size information yet."
self.sizelabel = gtk.Label(self.nosize)
pack(vbox, [self.sizelabel])
for s in self.size:
s.connect('value-changed', self.update)
self.vacuum.connect('value-changed', self.update)
pack(vbox, gtk.Label(""))
# Buttons
self.pybut = PyButton("Creating a surface slab.")
self.pybut.connect('clicked', self.update)
buts = cancel_apply_ok(cancel=lambda widget: self.destroy(),
apply=self.apply,
ok=self.ok)
pack(vbox, [self.pybut, buts], end=True, bottom=True)
self.add(vbox)
vbox.show()
self.show()
self.gui = gui
# Hide the HCP stuff to begin with.
self.vbox_hcp.hide_all()
def __init__(self, gui):
SetupWindow.__init__(self)
self.set_title(_("Graphene"))
vbox = gtk.VBox()
# Intoductory text
self.packtext(vbox, introtext)
# Choose structure
label = gtk.Label(_("Structure: "))
self.struct = gtk.combo_box_new_text()
for s in (_("Infinite sheet"), _("Unsaturated ribbon"),
_("Saturated ribbon")):
self.struct.append_text(s)
self.struct.set_active(0)
pack(vbox, [label, self.struct])
# Orientation
label = gtk.Label(_("Orientation: "))
self.orient = gtk.combo_box_new_text()
self.orient_text = []
for s in (_("zigzag"), _("armchair")):
self.orient.append_text(s)
self.orient_text.append(s)
self.orient.set_active(0)
pack(vbox, [label, self.orient])
pack(vbox, gtk.Label(""))
# Choose the element and bond length
label1 = gtk.Label("Element: ")
#label.set_alignment(0.0, 0.2)
self.element = gtk.Entry(max=3)
self.element.set_text("C")
self.bondlength = gtk.Adjustment(1.42, 0.0, 1000.0, 0.01)
label2 = gtk.Label(_(" Bond length: "))
label3 = gtk.Label(_(u"Å"))
bond_box = gtk.SpinButton(self.bondlength, 10.0, 3)
pack(vbox, [label1, self.element, label2, bond_box, label3])
# Choose the saturation element and bond length
self.sat_label1 = gtk.Label(_("Saturation: "))
#label.set_alignment(0.0, 0.2)
self.element2 = gtk.Entry(max=3)
self.element2.set_text(_("H"))
self.bondlength2 = gtk.Adjustment(1.12, 0.0, 1000.0, 0.01)
self.sat_label2 = gtk.Label(_(" Bond length: "))
self.sat_label3 = gtk.Label(_(u"Å"))
self.bond_box = gtk.SpinButton(self.bondlength2, 10.0, 3)
pack(vbox, [self.sat_label1, self.element2, self.sat_label2,
self.bond_box, self.sat_label3])
self.elementinfo = gtk.Label("")
self.elementinfo.modify_fg(gtk.STATE_NORMAL,
gtk.gdk.color_parse('#FF0000'))
pack(vbox, [self.elementinfo])
pack(vbox, gtk.Label(""))
# Size
label1 = gtk.Label(_("Width: "))
label2 = gtk.Label(_(" Length: "))
self.n = gtk.Adjustment(1, 1, 100, 1)
self.m = gtk.Adjustment(1, 1, 100, 1)
spinn = gtk.SpinButton(self.n, 0, 0)
spinm = gtk.SpinButton(self.m, 0, 0)
pack(vbox, [label1, spinn, label2, spinm])
# Vacuum
label1 = gtk.Label(_("Vacuum: "))
self.vacuum = gtk.Adjustment(5.0, 0.0, 1000.0, 0.1)
label2 = gtk.Label(_(u"Å"))
vac_box = gtk.SpinButton(self.vacuum, 10.0, 2)
pack(vbox, [label1, vac_box, label2])
pack(vbox, gtk.Label(""))
self.status = gtk.Label("")
pack(vbox,[self.status])
pack(vbox,[gtk.Label("")])
# Buttons
buts = cancel_apply_ok(cancel=lambda widget: self.destroy(),
apply=self.apply,
ok=self.ok)
pack(vbox, [buts], end=True, bottom=True)
# Finalize setup
self.makeatoms()
self.struct.connect('changed', self.makeatoms)
self.orient.connect('changed', self.makeatoms)
self.element.connect('activate', self.makeatoms)
self.bondlength.connect('value-changed', self.makeatoms)
self.element2.connect('activate', self.makeatoms)
self.bondlength2.connect('value-changed', self.makeatoms)
self.n.connect('value-changed', self.makeatoms)
self.m.connect('value-changed', self.makeatoms)
self.vacuum.connect('value-changed', self.makeatoms)
self.update_gui()
self.add(vbox)
vbox.show()
self.show()
self.gui = gui
def __init__(self, gui):
SetupWindow.__init__(self)
self.set_title(_("Create Bulk Crystal by Spacegroup"))
self.atoms = None
vbox = gtk.VBox()
self.packtext(vbox, introtext)
self.structinfo = gtk.combo_box_new_text()
self.structures = {}
for c in crystal_definitions:
self.structinfo.append_text(c[0])
self.structures[c[0]] = c
self.structinfo.set_active(0)
self.structinfo.connect("changed",self.set_lattice_type)
self.spacegroup = gtk.Entry(max=14)
self.spacegroup.set_text('P 1')
self.elementinfo = gtk.Label("")
self.spacegroupinfo = gtk.Label(_('Number: 1'))
pack(vbox,[gtk.Label(_("Lattice: ")),self.structinfo,gtk.Label(_("\tSpace group: ")),self.spacegroup,gtk.Label(' '),self.spacegroupinfo,gtk.Label(' '),self.elementinfo])
pack(vbox,[gtk.Label("")])
self.size = [gtk.Adjustment(1, 1, 100, 1) for i in range(3)]
buttons = [gtk.SpinButton(s, 0, 0) for s in self.size]
pack(vbox, [gtk.Label(_("Size: x: ")), buttons[0],
gtk.Label(_(" y: ")), buttons[1],
gtk.Label(_(" z: ")), buttons[2],
gtk.Label(_(" unit cells"))])
pack(vbox,[gtk.Label("")])
self.lattice_lengths = [gtk.Adjustment(3.0, 0.0, 1000.0, 0.01) for i in range(3)]
self.lattice_angles = [gtk.Adjustment(90.0,0.0, 180.0, 1) for i in range(3)]
self.lattice_lbuts = [gtk.SpinButton(self.lattice_lengths[i], 0, 0) for i in range(3)]
self.lattice_abuts = [gtk.SpinButton(self.lattice_angles[i] , 0, 0) for i in range(3)]
for i in self.lattice_lbuts:
i.set_digits(5)
for i in self.lattice_abuts:
i.set_digits(3)
self.lattice_lequals = [gtk.combo_box_new_text() for i in range(3)]
self.lattice_aequals = [gtk.combo_box_new_text() for i in range(3)]
self.lattice_lequals[0].append_text(_('free'))
self.lattice_lequals[0].append_text(_('equals b'))
self.lattice_lequals[0].append_text(_('equals c'))
self.lattice_lequals[0].append_text(_('fixed'))
self.lattice_lequals[1].append_text(_('free'))
self.lattice_lequals[1].append_text(_('equals a'))
self.lattice_lequals[1].append_text(_('equals c'))
self.lattice_lequals[1].append_text(_('fixed'))
self.lattice_lequals[2].append_text(_('free'))
self.lattice_lequals[2].append_text(_('equals a'))
self.lattice_lequals[2].append_text(_('equals b'))
self.lattice_lequals[2].append_text(_('fixed'))
self.lattice_aequals[0].append_text(_('free'))
self.lattice_aequals[0].append_text(_('equals beta'))
self.lattice_aequals[0].append_text(_('equals gamma'))
self.lattice_aequals[0].append_text(_('fixed'))
self.lattice_aequals[1].append_text(_('free'))
self.lattice_aequals[1].append_text(_('equals alpha'))
self.lattice_aequals[1].append_text(_('equals gamma'))
self.lattice_aequals[1].append_text(_('fixed'))
self.lattice_aequals[2].append_text(_('free'))
self.lattice_aequals[2].append_text(_('equals alpha'))
self.lattice_aequals[2].append_text(_('equals beta'))
self.lattice_aequals[2].append_text(_('fixed'))
for i in range(3):
self.lattice_lequals[i].set_active(0)
self.lattice_aequals[i].set_active(0)
pack(vbox,[gtk.Label(_('Lattice parameters'))])
pack(vbox,[gtk.Label(_('\t\ta:\t')) , self.lattice_lbuts[0],gtk.Label(' '),self.lattice_lequals[0],
gtk.Label(_('\talpha:\t')), self.lattice_abuts[0],gtk.Label(' '),self.lattice_aequals[0]])
pack(vbox,[gtk.Label(_('\t\tb:\t')) , self.lattice_lbuts[1],gtk.Label(' '),self.lattice_lequals[1],
gtk.Label(_('\tbeta:\t')) , self.lattice_abuts[1],gtk.Label(' '),self.lattice_aequals[1]])
pack(vbox,[gtk.Label(_('\t\tc:\t')) , self.lattice_lbuts[2],gtk.Label(' '),self.lattice_lequals[2],
gtk.Label(_('\tgamma:\t')), self.lattice_abuts[2],gtk.Label(' '),self.lattice_aequals[2]])
self.get_data = gtk.Button(_("Get from database"))
self.get_data.connect("clicked", self.get_from_database)
self.get_data.set_sensitive(False)
pack(vbox,[gtk.Label(" "),self.get_data])
pack(vbox,[gtk.Label("")])
pack(vbox,[gtk.Label(_("Basis: "))])
self.elements = [[gtk.Entry(max=3),gtk.Entry(max=8),gtk.Entry(max=8),gtk.Entry(max=8),True]]
self.element = self.elements[0][0]
add_atom = gtk.Button(stock = gtk.STOCK_ADD)
add_atom.connect("clicked",self.add_basis_atom)
add_atom.connect("activate",self.add_basis_atom)
pack(vbox,[gtk.Label(_(' Element:\t')),self.elements[0][0],gtk.Label(_('\tx: ')),
self.elements[0][1],gtk.Label(_(' y: ')),self.elements[0][2],
gtk.Label(_(' z: ')),self.elements[0][3],gtk.Label('\t'),add_atom])
self.vbox_basis = gtk.VBox()
swin = gtk.ScrolledWindow()
swin.set_border_width(0)
swin.set_policy(gtk.POLICY_AUTOMATIC, gtk.POLICY_AUTOMATIC)
vbox.pack_start(swin, True, True, 0)
swin.add_with_viewport(self.vbox_basis)
self.vbox_basis.get_parent().set_shadow_type(gtk.SHADOW_NONE)
self.vbox_basis.get_parent().set_size_request(-1, 100)
swin.show()
pack(self.vbox_basis,[gtk.Label('')])
pack(vbox,[self.vbox_basis])
self.vbox_basis.show()
pack(vbox,[gtk.Label("")])
self.status = gtk.Label("")
pack(vbox,[self.status])
pack(vbox,[gtk.Label("")])
self.pybut = PyButton(_("Creating a crystal."))
self.pybut.connect('clicked', self.update)
clear = gtk.Button(stock = gtk.STOCK_CLEAR)
clear.connect("clicked", self.clear)
buts = cancel_apply_ok(cancel=lambda widget: self.destroy(),
apply=self.apply,
ok=self.ok)
pack(vbox, [self.pybut, clear, buts], end=True, bottom=True)
self.structinfo.connect("changed", self.update)
self.spacegroup.connect("activate", self.update)
for s in self.size:
s.connect("value-changed",self.update)
for el in self.elements:
if el[-1]:
for i in el[:-1]:
i.connect("activate", self.update)
i.connect("changed", self.update)
for i in range(3):
self.lattice_lbuts[i].connect("value-changed", self.update)
self.lattice_abuts[i].connect("value-changed", self.update)
self.lattice_lequals[i].connect("changed", self.update)
self.lattice_aequals[i].connect("changed", self.update)
self.clearing_in_process = False
self.gui = gui
self.add(vbox)
vbox.show()
self.show()
def __init__(self, gui):
SetupWindow.__init__(self)
self.set_title(_("Nanoparticle"))
self.atoms = None
self.no_update = True
vbox = gtk.VBox()
# Intoductory text
self.packtext(vbox, introtext)
# Choose the element
label = gtk.Label(_("Element: "))
label.set_alignment(0.0, 0.2)
element = gtk.Entry(max=3)
self.element = element
lattice_button = gtk.Button(_("Get structure"))
lattice_button.connect('clicked', self.set_structure_data)
self.elementinfo = gtk.Label(" ")
pack(vbox, [label, element, self.elementinfo, lattice_button], end=True)
self.element.connect('activate', self.update)
self.legal_element = False
# The structure and lattice constant
label = gtk.Label(_("Structure: "))
self.structure = gtk.combo_box_new_text()
self.list_of_structures = []
self.needs_4index = {}
self.needs_2lat = {}
self.factory = {}
for abbrev, name, n4, c, factory in self.structure_data:
self.structure.append_text(name)
self.list_of_structures.append(abbrev)
self.needs_4index[abbrev] = n4
self.needs_2lat[abbrev] = c
self.factory[abbrev] = factory
self.structure.set_active(0)
self.fourindex = self.needs_4index[self.list_of_structures[0]]
self.structure.connect('changed', self.update_structure)
label2 = gtk.Label(_("Lattice constant: a ="))
self.lattice_const_a = gtk.Adjustment(3.0, 0.0, 1000.0, 0.01)
self.lattice_const_c = gtk.Adjustment(5.0, 0.0, 1000.0, 0.01)
self.lattice_box_a = gtk.SpinButton(self.lattice_const_a, 10.0, 3)
self.lattice_box_c = gtk.SpinButton(self.lattice_const_c, 10.0, 3)
self.lattice_box_a.numeric = True
self.lattice_box_c.numeric = True
self.lattice_label_c = gtk.Label(" c =")
pack(vbox, [label, self.structure])
pack(vbox, [label2, self.lattice_box_a,
self.lattice_label_c, self.lattice_box_c])
self.lattice_label_c.hide()
self.lattice_box_c.hide()
self.lattice_const_a.connect('value-changed', self.update)
self.lattice_const_c.connect('value-changed', self.update)
# Choose specification method
label = gtk.Label(_("Method: "))
self.method = gtk.combo_box_new_text()
for meth in (_("Layer specification"), _("Wulff construction")):
self.method.append_text(meth)
self.method.set_active(0)
self.method.connect('changed', self.update_gui_method)
pack(vbox, [label, self.method])
pack(vbox, gtk.Label(""))
self.old_structure = None
frame = gtk.Frame()
pack(vbox, frame)
framebox = gtk.VBox()
frame.add(framebox)
framebox.show()
self.layerlabel = gtk.Label("Missing text") # Filled in later
pack(framebox, [self.layerlabel])
# This box will contain a single table that is replaced when
# the list of directions is changed.
self.direction_table_box = gtk.VBox()
pack(framebox, self.direction_table_box)
pack(self.direction_table_box,
gtk.Label(_("Dummy placeholder object")))
pack(framebox, gtk.Label(""))
pack(framebox, [gtk.Label(_("Add new direction:"))])
self.newdir_label = []
self.newdir_box = []
self.newdir_index = []
packlist = []
for txt in ('(', ', ', ', ', ', '):
self.newdir_label.append(gtk.Label(txt))
adj = gtk.Adjustment(0, -100, 100, 1)
self.newdir_box.append(gtk.SpinButton(adj, 1, 0))
self.newdir_index.append(adj)
packlist.append(self.newdir_label[-1])
packlist.append(self.newdir_box[-1])
self.newdir_layers = gtk.Adjustment(5, 0, 100, 1)
self.newdir_layers_box = gtk.SpinButton(self.newdir_layers, 1, 0)
self.newdir_esurf = gtk.Adjustment(1.0, 0, 1000.0, 0.1)
self.newdir_esurf_box = gtk.SpinButton(self.newdir_esurf, 10, 3)
addbutton = gtk.Button(_("Add"))
addbutton.connect('clicked', self.row_add)
packlist.extend([gtk.Label("): "),
self.newdir_layers_box,
self.newdir_esurf_box,
gtk.Label(" "),
addbutton])
pack(framebox, packlist)
self.defaultbutton = gtk.Button(_("Set all directions to default "
"values"))
self.defaultbutton.connect('clicked', self.default_direction_table)
self.default_direction_table()
# Extra widgets for the Wulff construction
self.wulffbox = gtk.VBox()
pack(vbox, self.wulffbox)
label = gtk.Label(_("Particle size: "))
self.size_n_radio = gtk.RadioButton(None, _("Number of atoms: "))
self.size_n_radio.set_active(True)
self.size_n_adj = gtk.Adjustment(100, 1, 100000, 1)
self.size_n_spin = gtk.SpinButton(self.size_n_adj, 0, 0)
self.size_dia_radio = gtk.RadioButton(self.size_n_radio,
_("Volume: "))
self.size_dia_adj = gtk.Adjustment(1.0, 0, 100.0, 0.1)
self.size_dia_spin = gtk.SpinButton(self.size_dia_adj, 10.0, 2)
pack(self.wulffbox, [label, self.size_n_radio, self.size_n_spin,
gtk.Label(" "), self.size_dia_radio, self.size_dia_spin,
gtk.Label(_(u"ų"))])
self.size_n_radio.connect("toggled", self.update_gui_size)
self.size_dia_radio.connect("toggled", self.update_gui_size)
self.size_n_adj.connect("value-changed", self.update_size_n)
self.size_dia_adj.connect("value-changed", self.update_size_dia)
label = gtk.Label(_("Rounding: If exact size is not possible, "
"choose the size"))
pack(self.wulffbox, [label])
self.round_above = gtk.RadioButton(None, _("above "))
self.round_below = gtk.RadioButton(self.round_above, _("below "))
self.round_closest = gtk.RadioButton(self.round_above, _("closest "))
self.round_closest.set_active(True)
butbox = gtk.HButtonBox()
self.smaller_button = gtk.Button(_("Smaller"))
self.larger_button = gtk.Button(_("Larger"))
self.smaller_button.connect('clicked', self.wulff_smaller)
self.larger_button.connect('clicked', self.wulff_larger)
pack(butbox, [self.smaller_button, self.larger_button])
buts = [self.round_above, self.round_below, self.round_closest]
for b in buts:
b.connect("toggled", self.update)
buts.append(butbox)
pack(self.wulffbox, buts, end=True)
# Information
pack(vbox, gtk.Label(""))
infobox = gtk.VBox()
label1 = gtk.Label(_("Number of atoms: "))
self.natoms_label = gtk.Label("-")
label2 = gtk.Label(_(" Approx. diameter: "))
self.dia1_label = gtk.Label("-")
pack(infobox, [label1, self.natoms_label, label2, self.dia1_label])
pack(infobox, gtk.Label(""))
infoframe = gtk.Frame(_("Information about the created cluster:"))
infoframe.add(infobox)
infobox.show()
pack(vbox, infoframe)
# Buttons
self.pybut = PyButton(_("Creating a nanoparticle."))
self.pybut.connect('clicked', self.makeatoms)
helpbut = help(helptext)
buts = cancel_apply_ok(cancel=lambda widget: self.destroy(),
apply=self.apply,
ok=self.ok)
pack(vbox, [self.pybut, helpbut, buts], end=True, bottom=True)
self.auto = gtk.CheckButton(_("Automatic Apply"))
fr = gtk.Frame()
fr.add(self.auto)
fr.show_all()
pack(vbox, [fr], end=True, bottom=True)
# Finalize setup
self.update_structure()
self.update_gui_method()
self.add(vbox)
vbox.show()
self.show()
self.gui = gui
self.no_update = False