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def __init__(self, gui):
self.win = win = ui.Window(_('Movie'), self.close)
win.add(_('Image number:'))
self.frame_number = ui.Scale(gui.frame + 1, 1,
len(gui.images),
callback=self.new_frame)
win.add(self.frame_number)
win.add([ui.Button(_('First'), self.click, -1, True),
ui.Button(_('Back'), self.click, -1),
ui.Button(_('Forward'), self.click, 1),
ui.Button(_('Last'), self.click, 1, True)])
play = ui.Button(_('Play'), self.play)
stop = ui.Button(_('Stop'), self.stop)
# TRANSLATORS: This function plays an animation forwards and backwards
# alternatingly, e.g. for displaying vibrational movement
self.rock = ui.CheckButton(_('Rock'))
win.add([play, stop, self.rock])
if len(gui.images) > 150:
skipdefault = len(gui.images) // 150
tdefault = min(max(len(gui.images) / (skipdefault * 5.0),
def __init__(self, gui):
win = ui.Window(_('Constraints'))
win.add([ui.Button(_('Constrain'), self.selected),
_('selected atoms')])
win.add([ui.Button(_('Constrain'), self.immobile),
_('immobile atoms')])
win.add([ui.Button(_('Unconstrain'), self.unconstrain),
_('selected atoms')])
win.add(ui.Button(_('Clear constraints'), self.clear))
self.gui = gui
def __init__(self, gui):
win = ui.Window(_('Constraints'))
win.add([ui.Button(_('Constrain'), self.selected),
_('selected atoms')])
win.add([ui.Button(_('Constrain'), self.immobile),
_('immobile atoms')])
win.add([ui.Button(_('Unconstrain'), self.unconstrain),
_('selected atoms')])
win.add(ui.Button(_('Clear constraints'), self.clear))
self.gui = gui
def __init__(self, index):
ui.Button.__init__(self, 'Delete')
alignment = self.get_children()[0]
hbox = alignment.get_children()[0]
#self.set_size_request(1, 3)
image, label = hbox.get_children()
if image is not None:
label.set_text('Del')
self.index = index
pack(vbox, ui.Label(""))
pack(vbox, [ui.Label(_("Epsilon (eV):"))])
tbl, self.epsilon_adj = self.makematrix(self.present)
pack(vbox, [tbl])
pack(vbox, ui.Label(""))
pack(vbox, [ui.Label(_(u"Sigma (Å):"))])
tbl, self.sigma_adj = self.makematrix(self.present)
pack(vbox, [tbl])
# TRANSLATORS: Shift roughly means adjust (about a potential)
self.modif = ui.CheckButton(_("Shift to make smooth at cutoff"))
self.modif.set_active(True)
pack(vbox, ui.Label(""))
pack(vbox, self.modif)
pack(vbox, ui.Label(""))
butbox = ui.HButtonBox()
cancel_but = ui.Button('Cancel')
cancel_but.connect('clicked', lambda widget: self.destroy())
ok_but = ui.Button('OK')
ok_but.connect('clicked', self.ok)
butbox.pack_start(cancel_but, 0, 0)
butbox.pack_start(ok_but, 0, 0)
butbox.show_all()
pack(vbox, [butbox], end=True, bottom=True)
vbox.show()
self.add(vbox)
# Now, set the parameters
if param and param['elements'] == self.present:
self.set_param(self.epsilon_adj, param["epsilon"], nelem)
self.set_param(self.sigma_adj, param["sigma"], nelem)
self.modif.set_active(param["modified"])
# run command and location of POTCAR files:
pack(vbox, ui.Label(_('VASP execution command: ')))
self.run_command = pack(vbox, ui.Entry(max=0))
if 'VASP_COMMAND' in os.environ:
self.run_command.set_text(os.environ['VASP_COMMAND'])
pack(vbox, ui.Label(_('Directory for species defaults: ')))
self.pp_path = pack(vbox, ui.Entry(max=0))
if 'VASP_PP_PATH' in os.environ:
self.pp_path.set_text(os.environ['VASP_PP_PATH'])
# Buttons at the bottom
pack(vbox, ui.Label(""))
butbox = ui.HButtonBox()
set_default_but = ui.Button(_("Set Defaults"))
set_default_but.connect("clicked", self.set_defaults)
import_vasp_but = ui.Button(_("Import VASP files"))
import_vasp_but.connect("clicked", self.import_vasp_files)
export_vasp_but = ui.Button(_("Export VASP files"))
export_vasp_but.connect("clicked", self.export_vasp_files)
cancel_but = ui.Button('Cancel')
cancel_but.connect('clicked', lambda widget: self.destroy())
ok_but = ui.Button('OK')
ok_but.connect('clicked', self.ok)
butbox.pack_start(set_default_but, 0, 0)
butbox.pack_start(import_vasp_but, 0, 0)
butbox.pack_start(export_vasp_but, 0, 0)
butbox.pack_start(cancel_but, 0, 0)
butbox.pack_start(ok_but, 0, 0)
butbox.show_all()
pack(vbox, [butbox], end=True, bottom=True)
vbox.show()
self.add(vbox)
tbl, self.epsilon_adj = self.makematrix(self.present)
pack(vbox, [tbl])
pack(vbox, ui.Label(""))
pack(vbox, [ui.Label(_(u"Sigma (Å):"))])
tbl, self.sigma_adj = self.makematrix(self.present)
pack(vbox, [tbl])
# TRANSLATORS: Shift roughly means adjust (about a potential)
self.modif = ui.CheckButton(_("Shift to make smooth at cutoff"))
self.modif.set_active(True)
pack(vbox, ui.Label(""))
pack(vbox, self.modif)
pack(vbox, ui.Label(""))
butbox = ui.HButtonBox()
cancel_but = ui.Button('Cancel')
cancel_but.connect('clicked', lambda widget: self.destroy())
ok_but = ui.Button('OK')
ok_but.connect('clicked', self.ok)
butbox.pack_start(cancel_but, 0, 0)
butbox.pack_start(ok_but, 0, 0)
butbox.show_all()
pack(vbox, [butbox], end=True, bottom=True)
vbox.show()
self.add(vbox)
# Now, set the parameters
if param and param['elements'] == self.present:
self.set_param(self.epsilon_adj, param["epsilon"], nelem)
self.set_param(self.sigma_adj, param["sigma"], nelem)
self.modif.set_active(param["modified"])
self.show()
self.grab_add() # Lock all other windows
def __init__(self, gui):
win = ui.Window(_('Repeat'))
win.add(_('Repeat atoms:'))
self.repeat = [ui.SpinBox(r, 1, 9, 1, self.change)
for r in gui.images.repeat]
win.add(self.repeat)
win.add(ui.Button(_('Set unit cell'), self.set_unit_cell))
for sb, vec in zip(self.repeat, gui.atoms.cell):
if not vec.any():
sb.active = False
self.gui = gui
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])
self.pack_line(vbox, self.gpaw_radio, self.gpaw_setup, self.gpaw_info)
# FHI-aims
self.aims_radio = ui.RadioButton(self.none_radio,
_("Density Functional Theory "
"(FHI-aims)"))
self.aims_setup = ui.Button(_("Setup"))
self.aims_info = InfoButton(aims_info_txt)
self.aims_setup.connect("clicked", self.aims_setup_window)
self.pack_line(vbox, self.aims_radio, self.aims_setup, self.aims_info)
# VASP
self.vasp_radio = ui.RadioButton(self.none_radio,
_("Density Functional Theory "
"(VASP)"))
self.vasp_setup = ui.Button(_("Setup"))
self.vasp_info = InfoButton(vasp_info_txt)
self.vasp_setup.connect("clicked", self.vasp_setup_window)
self.pack_line(vbox, self.vasp_radio, self.vasp_setup, self.vasp_info)
# Buttons etc.
pack(vbox, ui.Label(""))
buts = cancel_apply_ok(
cancel=lambda widget: self.destroy(), apply=self.apply, ok=self.ok)
pack(vbox, [buts], end=True, bottom=True)
self.check = ui.CheckButton(
_("Check that the calculator is "
"reasonable."))
self.check.set_active(True)
fr = ui.Frame()
fr.add(self.check)
fr.show_all()