def __init__(self, gui):
self.gui = gui
self.gui.register_vulnerable(self)
# Create grid control for cells
# xx xy xz ||x|| pbc
# yx yy yz ||y|| pbc
# zx zy zz ||z|| pbc
self.cell_grid = []
self.pbc = []
self.angles = []
atoms = self.gui.atoms
cell = atoms.cell
mags = cell.lengths()
angles = cell.angles()
pbc = atoms.pbc
for i in [0, 1, 2]: # x_ y_ z_
row = []
for j in [0, 1, 2]: # _x _y _z
row.append(ui.SpinBox(cell[i][j], -30, 30, 0.1,
self.apply_vectors, rounding=7, width=9))
row.append(ui.SpinBox(mags[i], -30, 30, 0.1, self.apply_magnitudes,
rounding=7, width=9))
self.cell_grid.append(row)
self.pbc.append(ui.CheckButton('', bool(pbc[i]), self.apply_pbc))
self.angles.append(ui.SpinBox(angles[i], -360, 360, 15,
self.apply_angles,
rounding=7, width=9))
self.scale_atoms = ui.CheckButton('', False)
self.vacuum = ui.SpinBox(5, 0, 15, 0.1, self.apply_vacuum)
# TRANSLATORS: This is a title of a window.
win = self.win = ui.Window(_('Cell Editor'))
x, y, z = self.cell_grid
win.add([_('A:'), x[0], x[1], x[2], _('||A||:'), x[3],
_('periodic:'), self.pbc[0]])
win.add([_('B:'), y[0], y[1], y[2], _('||B||:'), y[3],
_('periodic:'), self.pbc[1]])
win.add([_('C:'), z[0], z[1], z[2], _('||C||:'), z[3],
_('periodic:'), self.pbc[2]])
win.add([_('∠BC:'), self.angles[0], _('∠AC:'), self.angles[1],
_('∠AB:'), self.angles[2]])
win.add([_('Scale atoms with cell:'), self.scale_atoms])
win.add([ui.Button(_('Apply Vectors'), self.apply_vectors),
ui.Button(_('Apply Magnitudes'), self.apply_magnitudes),
ui.Button(_('Apply Angles'), self.apply_angles)])
win.add([_('Pressing 〈Enter〉 as you enter values will '
'automatically apply correctly')])
# TRANSLATORS: verb
win.add([ui.Button(_('Center'), self.apply_center),
ui.Button(_('Wrap'), self.apply_wrap),
_('Vacuum:'), self.vacuum,
ui.Button(_('Apply Vacuum'), self.apply_vacuum)])
def __init__(self, gui):
ui.Window.__init__(self)
self.gui = gui
self.set_title(_('Expert user mode'))
vbox = ui.VBox()
vbox.set_border_width(5)
self.sw = ui.ScrolledWindow()
self.sw.set_policy(ui.POLICY_AUTOMATIC, ui.POLICY_AUTOMATIC)
self.textview = ui.TextView()
self.textbuffer = self.textview.get_buffer()
self.textview.set_editable(False)
self.textview.set_cursor_visible(False)
self.sw.add(self.textview)
pack(vbox, self.sw, expand=True, padding=5)
self.sw.set_size_request(540, 150)
self.textview.show()
self.add_text(_('Welcome to the ASE Expert user mode'))
self.cmd = ui.Entry(60)
self.cmd.connect('activate', self.execute)
self.cmd.connect('key-press-event', self.update_command_buffer)
pack(vbox, [ui.Label('>>>'), self.cmd])
self.cmd_buffer = getattr(gui, 'expert_mode_buffer', [''])
self.cmd_position = len(self.cmd_buffer) - 1
self.selected = ui.CheckButton(_('Only selected atoms (sa) '))
self.selected.connect('toggled', self.selected_changed)
self.images_only = ui.CheckButton(_('Only current frame (cf) '))
self.images_only.connect('toggled', self.images_changed)
pack(vbox, [self.selected, self.images_only])
save_button = ui.Button(_('Save'))
save_button.connect('clicked', self.save_output)
help_button = ui.Button(_('Help'))
help_button.connect('clicked', self.terminal_help, "")
stop_button = ui.Button(_('Stop'))
stop_button.connect('clicked', self.stop_execution)
self.stop = False
pack(vbox, [
ui.Label(
_('Global: Use A, D, E, M, N, R, S, n, frame;'
' Atoms: Use a, f, m, s, x, y, z, Z ')), stop_button,
help_button, save_button
],
end=True)
self.add(vbox)
vbox.show()
self.show()
# set color mode to manual when opening this window for rgb
# manipulation
self.colors = self.gui.get_colors()
rgb_data = self.gui.get_colors(rgb=True)
self.rgb_data = [] # ensure proper format of rgb_data
for i, rgb in enumerate(rgb_data):
self.rgb_data += [[i, rgb]]
self.gui.colordata = self.rgb_data
self.gui.colors = list(self.colors)
self.gui.colormode = 'manual'
self.cmd.grab_focus()
def window():
def hello(event=None):
print('hello', event)
menu = [('Hi', [ui.MenuItem('_Hello', hello, 'Ctrl+H')]),
('Hell_o', [ui.MenuItem('ABC', hello, choices='ABC')])]
win = ui.MainWindow('Test', menu=menu)
win.add(ui.Label('Hello'))
win.add(ui.Button('Hello', hello))
r = ui.Rows([ui.Label(x * 7) for x in 'abcd'])
win.add(r)
r.add('11111\n2222\n333\n44\n5')
def abc(x):
print(x, r.rows)
cb = ui.ComboBox(['Aa', 'Bb', 'Cc'], callback=abc)
win.add(cb)
rb = ui.RadioButtons(['A', 'B', 'C'], 'ABC', abc)
win.add(rb)
b = ui.CheckButton('Hello')
def hi():
print(b.value, rb.value, cb.value)
del r[2]
r.add('-------------')
win.add([b, ui.Button('Hi', hi)])
return win
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()
def __init__(self, gui):
self.gui = gui
win = self.win = ui.Window(_('Add atoms'))
win.add(_('Specify chemical symbol, formula, or filename.'))
def choose_file():
chooser = ui.ASEFileChooser(self.win.win)
filename = chooser.go()
if filename is None: # No file selected
return
self.combobox.value = filename
# Load the file immediately, so we can warn now in case of error
self.readfile(filename, format=chooser.format)
if self.gui.images.selected.any():
default = current_selection_string
else:
default = 'H2'
self._filename = None
self._atoms_from_file = None
from ase.collections import g2
labels = list(sorted(name for name in g2.names if len(g2[name]) > 1))
values = labels
combobox = ui.ComboBox(labels, values)
win.add([
_('Add:'), combobox,
ui.Button(_('File ...'), callback=choose_file)
])
combobox.widget.bind('<Return>', lambda e: self.add())
combobox.value = default
self.combobox = combobox
spinners = [
ui.SpinBox(0.0, -1e3, 1e3, 0.1, rounding=2, width=3)
for __ in range(3)
]
win.add([_('Coordinates:')] + spinners)
self.spinners = spinners
win.add(
_('Coordinates are relative to the center of the selection, '
'if any, else absolute.'))
self.picky = ui.CheckButton(_('Check positions'), True)
win.add([ui.Button(_('Add'), self.add), self.picky])
self.focus()
def __init__(self, gui):
self.gui = gui
win = self.win = ui.Window(_('Add atoms'))
win.add(_('Specify chemical symbol, formula, or filename.'))
def set_molecule(value):
self.entry.value = value
self.focus()
def choose_file():
chooser = ui.ASEFileChooser(self.win.win)
filename = chooser.go()
if filename is None: # No file selected
return
self.entry.value = filename
# Load the file immediately, so we can warn now in case of error
self.readfile(filename, format=chooser.format)
self.entry = ui.Entry('', callback=self.add)
win.add([
_('Add:'), self.entry,
ui.Button(_('File ...'), callback=choose_file)
])
self._filename = None
self._atoms_from_file = None
from ase.collections import g2
labels = list(sorted(g2.names))
values = labels
box = ui.ComboBox(labels, values, callback=set_molecule)
win.add([_('Get molecule:'), box])
box.value = 'H2'
spinners = [
ui.SpinBox(0.0, -1e3, 1e3, 0.1, rounding=2, width=3)
for __ in range(3)
]
win.add([_('Coordinates:')] + spinners)
self.spinners = spinners
win.add(
_('Coordinates are relative to the center of the selection, '
'if any, else absolute.'))
self.picky = ui.CheckButton(_('Check positions'), True)
win.add([ui.Button(_('Add'), self.add), self.picky])
self.focus()
def __init__(self, gui):
self.gui = gui
self.win = win = ui.Window(_('Render current view in povray ... '))
win.add(ui.Label(_("Rendering %d atoms.") % len(self.gui.atoms)))
guiwidth, guiheight = self.get_guisize()
self.width_widget = ui.SpinBox(guiwidth, start=1, end=9999, step=1)
self.height_widget = ui.SpinBox(guiheight, start=1, end=9999, step=1)
win.add([ui.Label(_('Size')), self.width_widget,
ui.Label('⨯'), self.height_widget])
self.linewidth_widget = ui.SpinBox(0.07, start=0.01, end=9.99,
step=0.01)
win.add([ui.Label(_('Line width')), self.linewidth_widget,
ui.Label(_('Ångström'))])
self.constraints_widget = ui.CheckButton(_("Render constraints"))
self.cell_widget = ui.CheckButton(_("Render unit cell"), value=True)
win.add([self.cell_widget, self.constraints_widget])
formula = gui.atoms.get_chemical_formula(mode='hill')
self.basename_widget = ui.Entry(width=30, value=formula,
callback=self.update_outputname)
win.add([ui.Label(_('Output basename: ')), self.basename_widget])
self.povray_executable = ui.Entry(width=30,value='povray')
win.add([ui.Label(_('POVRAY executable')), self.povray_executable])
self.outputname_widget = ui.Label()
win.add([ui.Label(_('Output filename: ')), self.outputname_widget])
self.update_outputname()
self.texture_widget = ui.ComboBox(labels=self.texture_list,
values=self.texture_list)
win.add([ui.Label(_('Atomic texture set:')),
self.texture_widget])
# complicated texture stuff
self.camera_widget = ui.ComboBox(labels=self.cameras,
values=self.cameras)
self.camera_distance_widget = ui.SpinBox(50.0, -99.0, 99.0, 1.0)
win.add([ui.Label(_('Camera type: ')), self.camera_widget])
win.add([ui.Label(_('Camera distance')), self.camera_distance_widget])
# render current frame/all frames
self.frames_widget = ui.RadioButtons([_('Render current frame'),
_('Render all frames')])
win.add(self.frames_widget)
if len(gui.images) == 1:
self.frames_widget.buttons[1].widget.configure(state='disabled')
self.run_povray_widget = ui.CheckButton(_('Run povray'), True)
self.keep_files_widget = ui.CheckButton(_('Keep povray files'), False)
self.show_output_widget = ui.CheckButton(_('Show output window'), True)
self.transparent = ui.CheckButton(_("Transparent background"), True)
win.add(self.transparent)
win.add([self.run_povray_widget, self.keep_files_widget,
self.show_output_widget])
win.add(ui.Button(_('Render'), self.ok))
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), 1.0), 30)
else:
skipdefault = 0
tdefault = min(max(len(gui.images) / 5.0, 1.0), 30)
self.time = ui.SpinBox(tdefault, 1.0, 99, 0.1)
self.skip = ui.SpinBox(skipdefault, 0, 99, 1)
win.add(
[_(' Frame rate: '), self.time,
_(' Skip frames: '), self.skip])
self.gui = gui
self.direction = 1
self.timer = None
gui.register_vulnerable(self)
def __init__(self, gui):
Simulation.__init__(self, gui)
self.set_title(_("Potential energy and forces"))
self.set_default_size(-1, 400)
vbox = ui.VBox()
self.packtext(
vbox, _("Calculate potential energy and the force on all "
"atoms"))
self.packimageselection(vbox)
pack(vbox, ui.Label(""))
self.forces = ui.CheckButton(_("Write forces on the atoms"))
self.forces.set_active(True)
pack(vbox, [self.forces])
pack(vbox, [ui.Label("")])
self.makeoutputfield(vbox)
pack(vbox, ui.Label(""))
self.makebutbox(vbox)
vbox.show()
self.add(vbox)
self.show()
self.gui.register_vulnerable(self)
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()
def __init__(self, gui):
self.gui = gui
ui.Window.__init__(self)
self.set_title(_('Render current view in povray ... '))
vbox = ui.VBox()
vbox.set_border_width(5)
self.natoms = len(self.gui.atoms)
pack(vbox, [ui.Label(_("Rendering %d atoms.") % self.natoms)])
self.size = [
ui.Adjustment(self.gui.width, 1, 9999, 50),
ui.Adjustment(self.gui.height, 1, 9999, 50)
]
self.width = ui.SpinButton(self.size[0], 0, 0)
self.height = ui.SpinButton(self.size[1], 0, 0)
self.render_constraints = ui.CheckButton(_("Render constraints"))
self.render_constraints.set_sensitive(
not self.gui.images.get_dynamic(self.gui.atoms).all())
self.render_constraints.connect("toggled", self.toggle_render_lines)
pack(vbox, [
ui.Label(_("Width")), self.width,
ui.Label(_(" Height")), self.height,
ui.Label(" "), self.render_constraints
])
self.width.connect('value-changed', self.change_width, "")
self.height.connect('value-changed', self.change_height, "")
self.sizeratio = gui.width / float(gui.height)
self.line_width = ui.SpinButton(ui.Adjustment(0.07, 0.01, 9.99, 0.01),
0, 0)
self.line_width.set_digits(3)
self.render_cell = ui.CheckButton(_("Render unit cell"))
if self.gui.ui.get_widget(
'/MenuBar/ViewMenu/ShowUnitCell').get_active():
self.render_cell.set_active(True)
else:
self.render_cell.set_active(False)
self.render_cell.set_sensitive(False)
self.render_cell.connect("toggled", self.toggle_render_lines)
have_lines = (not self.gui.images.dynamic.all()
) or self.render_cell.get_active()
self.line_width.set_sensitive(have_lines)
pack(vbox, [
ui.Label(_("Line width")), self.line_width,
ui.Label(_("Angstrom ")), self.render_cell
])
pack(vbox, [ui.Label("")])
filename = gui.window.get_title()
len_suffix = len(filename.split('.')[-1]) + 1
if len(filename) > len_suffix:
filename = filename[:-len_suffix]
self.basename = ui.Entry(max=30)
self.basename.connect("activate", self.set_outputname, "")
self.basename.set_text(basename(filename))
set_name = ui.Button(_("Set"))
set_name.connect("clicked", self.set_outputname, "")
pack(vbox, [ui.Label(_("Output basename: ")), self.basename, set_name])
self.outputname = ui.Label("")
pack(vbox, [ui.Label(_(" Filename: ")), self.outputname])
pack(vbox, [ui.Label("")])
self.tbox = ui.VBox()
self.tbox.set_border_width(10)
self.default_texture = ui.combo_box_new_text()
for t in self.finish_list:
self.default_texture.append_text(t)
self.default_texture.set_active(1)
self.default_transparency = ui.Adjustment(0, 0.0, 1.0, 0.01)
self.transparency = ui.SpinButton(self.default_transparency, 0, 0)
self.transparency.set_digits(2)
pack(self.tbox, [
ui.Label(_(" Default texture for atoms: ")), self.default_texture,
ui.Label(_(" transparency: ")), self.transparency
])
pack(self.tbox,
[ui.Label(_("Define atom selection for new texture:"))])
self.texture_selection = ui.Entry(max=50)
self.texture_select_but = ui.Button(_("Select"))
self.texture_selection.connect("activate", self.select_texture, "")
self.texture_select_but.connect("clicked", self.select_texture, "")
pack(self.tbox, [self.texture_selection, self.texture_select_but])
self.create_texture = ui.Button(_("Create new texture from selection"))
self.create_texture.connect("clicked", self.material_from_selection,
"")
self.selection_help_but = ui.Button(_("Help on textures"))
self.selection_help_but.connect("clicked", self.selection_help, "")
self.materials = []
pack(self.tbox, [
self.create_texture,
ui.Label(" "), self.selection_help_but
])
pack(vbox, [self.tbox])
pack(vbox, [ui.Label("")])
self.camera_style = ui.combo_box_new_text()
for c in self.cameras:
self.camera_style.append_text(c)
self.camera_style.set_active(0)
self.camera_distance = ui.SpinButton(
ui.Adjustment(50.0, -99.0, 99.0, 1.0), 0, 0)
self.camera_distance.set_digits(1)
pack(vbox, [
ui.Label(_("Camera type: ")), self.camera_style,
ui.Label(_(" Camera distance")), self.camera_distance
])
self.single_frame = ui.RadioButton(None, _("Render current frame"))
self.nimages = len(self.gui.images)
self.iframe = self.gui.frame
self.movie = ui.RadioButton(self.single_frame,
_("Render all %d frames") % self.nimages)
self.movie.connect("toggled", self.set_movie)
self.movie.set_sensitive(self.nimages > 1)
self.set_outputname()
pack(vbox, [self.single_frame, ui.Label(" "), self.movie])
self.transparent = ui.CheckButton(_("Transparent background"))
self.transparent.set_active(True)
pack(vbox, [self.transparent])
self.run_povray = ui.CheckButton(_("Run povray "))
self.run_povray.set_active(True)
self.run_povray.connect("toggled", self.toggle_run_povray, "")
self.keep_files = ui.CheckButton(_("Keep povray files "))
self.keep_files.set_active(False)
self.keep_files_status = True
self.window_open = ui.CheckButton(_("Show output window"))
self.window_open.set_active(True)
self.window_open_status = True
pack(vbox, [self.run_povray, self.keep_files, self.window_open])
pack(vbox, [ui.Label("")])
cancel_but = ui.Button('Cancel')
cancel_but.connect('clicked', lambda widget: self.destroy())
ok_but = ui.Button('OK')
ok_but.connect('clicked', self.ok)
close_but = ui.Button('Close')
close_but.connect('clicked', lambda widget: self.destroy())
butbox = ui.HButtonBox()
butbox.pack_start(cancel_but, 0, 0)
butbox.pack_start(ok_but, 0, 0)
butbox.pack_start(close_but, 0, 0)
butbox.show_all()
pack(vbox, [butbox], end=True, bottom=True)
self.add(vbox)
vbox.show()
self.show()
