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 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 open(self, button=None, filename=None):
from ase.io.formats import all_formats, get_ioformat
labels = [_('Automatic')]
values = ['']
def key(item):
return item[1][0]
for format, (description, code) in sorted(list(all_formats.items()),
key=key):
io = get_ioformat(format)
if io.read and description != '?':
labels.append(_(description))
values.append(format)
format = [None]
def callback(value):
format[0] = value
chooser = ui.LoadFileDialog(self.window.win, _('Open ...'))
ui.Label(_('Choose parser:')).pack(chooser.top)
formats = ui.ComboBox(labels, values, callback)
formats.pack(chooser.top)
filename = filename or chooser.go()
if filename:
self.images.read([filename], slice(None), format[0])
self.set_colors()
self.set_coordinates(self.images.nimages - 1, focus=True)
def toggle(self, value):
self.gui.colormode = value
if value == 'jmol' or value == 'neighbors':
if hasattr(self, 'mnmx'):
"delete the min max fields by creating a new window"
del self.mnmx
del self.cmaps
self.win.close()
self.reset(self.gui)
text = ''
else:
scalars = np.ma.array([self.gui.get_color_scalars(i)
for i in range(len(self.gui.images))])
mn = np.min(scalars)
mx = np.max(scalars)
self.gui.colormode_data = None, mn, mx
cmaps = ['default', 'old']
try:
import pylab as plt
cmaps += [m for m in plt.cm.datad if not m.endswith("_r")]
except ImportError:
pass
self.cmaps = [_('cmap:'),
ui.ComboBox(cmaps, cmaps, self.update_colormap),
_('N:'),
ui.SpinBox(26, 0, 100, 1, self.update_colormap)]
self.update_colormap('default')
try:
unit = {'tag': '',
'force': 'eV/Ang',
'velocity': '(eV/amu)^(1/2)',
'charge': '|e|',
'initial charge': '|e|',
u'magmom': 'μB'}[value]
except KeyError:
unit = ''
text = ''
rng = mx - mn # XXX what are optimal allowed range and steps ?
self.mnmx = [_('min:'),
ui.SpinBox(mn, mn - 10 * rng, mx + rng, rng / 10.,
self.change_mnmx),
_('max:'),
ui.SpinBox(mx, mn - 10 * rng, mx + rng, rng / 10.,
self.change_mnmx),
_(unit)]
self.win.close()
self.reset(self.gui)
self.label.text = text
self.radio.value = value
self.gui.draw()
return text # for testing
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.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.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()
