def make_minimize_gui(self, box):
self.algo = ui.combo_box_new_text()
for m in self.minimizers:
self.algo.append_text(m)
self.algo.set_active(0)
self.algo.connect('changed', self.min_algo_specific)
pack(box, [ui.Label(_("Algorithm: ")), self.algo])
self.fmax = ui.Adjustment(0.05, 0.00, 10.0, 0.01)
self.fmax_spin = ui.SpinButton(self.fmax, 0, 3)
lbl = ui.Label()
lbl.set_markup(_("Convergence criterion: F<sub>max</sub> = "))
pack(box, [lbl, self.fmax_spin])
self.steps = ui.Adjustment(100, 1, 1000000, 1)
self.steps_spin = ui.SpinButton(self.steps, 0, 0)
pack(box, [ui.Label(_("Max. number of steps: ")), self.steps_spin])
# Special stuff for MDMin
lbl = ui.Label(_("Pseudo time step: "))
self.mdmin_dt = ui.Adjustment(0.05, 0.0, 10.0, 0.01)
spin = ui.SpinButton(self.mdmin_dt, 0, 3)
self.mdmin_widgets = [lbl, spin]
pack(box, self.mdmin_widgets)
self.min_algo_specific()
def packimageselection(self,
outerbox,
txt1=_(" (rerun simulation)"),
txt2=_(" (continue simulation)")):
"Make the frame for selecting starting config if more than one."
self.startframe = ui.Frame(_("Select starting configuration:"))
pack(outerbox, [self.startframe])
vbox = ui.VBox()
self.startframe.add(vbox)
vbox.show()
self.numconfig_format = _("There are currently %i "
"configurations loaded.")
self.numconfig_label = ui.Label("")
pack(vbox, [self.numconfig_label])
lbl = ui.Label(
_("Choose which one to use as the "
"initial configuration"))
pack(vbox, [lbl])
self.start_radio_first = ui.RadioButton(
None,
_("The first configuration %s.") % txt1)
pack(vbox, [self.start_radio_first])
self.start_radio_nth = ui.RadioButton(self.start_radio_first,
_("Configuration number "))
self.start_nth_adj = ui.Adjustment(0, 0, 1, 1)
self.start_nth_spin = ui.SpinButton(self.start_nth_adj, 0, 0)
self.start_nth_spin.set_sensitive(False)
pack(vbox, [self.start_radio_nth, self.start_nth_spin])
self.start_radio_last = ui.RadioButton(
self.start_radio_first,
_("The last configuration %s.") % txt2)
self.start_radio_last.set_active(True)
pack(vbox, self.start_radio_last)
self.start_radio_nth.connect("toggled", self.start_radio_nth_toggled)
self.setupimageselection()
def material_from_selection(self, *args):
box_selection = self.get_selection()
selection = self.gui.images.selected.copy()
if selection.any():
Z = []
for n in range(len(selection)):
if selection[n]:
Z += [self.gui.atoms.Z[n]]
name = formula(Z)
if (box_selection == selection).all():
name += ': ' + self.texture_selection.get_text()
texture_button = ui.combo_box_new_text()
for t in self.finish_list:
texture_button.append_text(t)
texture_button.set_active(1)
transparency = ui.Adjustment(0, 0.0, 1.0, 0.01)
transparency_spin = ui.SpinButton(transparency, 0, 0)
transparency_spin.set_digits(2)
delete_button = ui.Button('Delete')
index = len(self.materials)
delete_button.connect("clicked", self.delete_material,
{"n": index})
self.materials += [[
True, selection, texture_button,
ui.Label(_(" transparency: ")), transparency_spin,
ui.Label(" "), delete_button,
ui.Label()
]]
self.materials[-1][-1].set_markup(" " + name)
pack(self.tbox, [
self.materials[-1][2], self.materials[-1][3],
self.materials[-1][4], self.materials[-1][5],
self.materials[-1][6], self.materials[-1][7]
])
else:
error(
_('Can not create new texture! Must have some atoms selected '
'to create a new material!'))
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()
def __init__(self, gui):
SetupWindow.__init__(self)
self.set_title(_("Graphene"))
vbox = ui.VBox()
# Intoductory text
self.packtext(vbox, introtext)
# Choose structure
label = ui.Label(_("Structure: "))
self.struct = ui.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 = ui.Label(_("Orientation: "))
self.orient = ui.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, ui.Label(""))
# Choose the element and bond length
label1 = ui.Label("Element: ")
# label.set_alignment(0.0, 0.2)
self.element = ui.Entry(max=3)
self.element.set_text("C")
self.bondlength = ui.Adjustment(1.42, 0.0, 1000.0, 0.01)
label2 = ui.Label(_(" Bond length: "))
label3 = ui.Label(_(u"Å"))
bond_box = ui.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 = ui.Label(_("Saturation: "))
# label.set_alignment(0.0, 0.2)
self.element2 = ui.Entry(max=3)
self.element2.set_text(_("H"))
self.bondlength2 = ui.Adjustment(1.12, 0.0, 1000.0, 0.01)
self.sat_label2 = ui.Label(_(" Bond length: "))
self.sat_label3 = ui.Label(_(u"Å"))
self.bond_box = ui.SpinButton(self.bondlength2, 10.0, 3)
pack(vbox, [
self.sat_label1, self.element2, self.sat_label2, self.bond_box,
self.sat_label3
])
self.elementinfo = ui.Label("")
self.elementinfo.modify_fg(ui.STATE_NORMAL, '#FF0000')
pack(vbox, [self.elementinfo])
pack(vbox, ui.Label(""))
# Size
label1 = ui.Label(_("Width: "))
label2 = ui.Label(_(" Length: "))
self.n = ui.Adjustment(1, 1, 100, 1)
self.m = ui.Adjustment(1, 1, 100, 1)
spinn = ui.SpinButton(self.n, 0, 0)
spinm = ui.SpinButton(self.m, 0, 0)
pack(vbox, [label1, spinn, label2, spinm])
# Vacuum
label1 = ui.Label(_("Vacuum: "))
self.vacuum = ui.Adjustment(5.0, 0.0, 1000.0, 0.1)
label2 = ui.Label(_(u"Å"))
vac_box = ui.SpinButton(self.vacuum, 10.0, 2)
pack(vbox, [label1, vac_box, label2])
pack(vbox, ui.Label(""))
self.status = ui.Label("")
pack(vbox, [self.status])
pack(vbox, [ui.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 = ui.VBox()
self.packtext(vbox, introtext)
self.structinfo = ui.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 = ui.Entry(max=14)
self.spacegroup.set_text('P 1')
self.elementinfo = ui.Label("")
self.spacegroupinfo = ui.Label(_('Number: 1'))
pack(vbox, [
ui.Label(_("Lattice: ")), self.structinfo,
ui.Label(_("\tSpace group: ")), self.spacegroup,
ui.Label(' '), self.spacegroupinfo,
ui.Label(' '), self.elementinfo
])
pack(vbox, [ui.Label("")])
self.size = [ui.Adjustment(1, 1, 100, 1) for i in range(3)]
buttons = [ui.SpinButton(s, 0, 0) for s in self.size]
pack(vbox, [
ui.Label(_("Size: x: ")), buttons[0],
ui.Label(_(" y: ")), buttons[1],
ui.Label(_(" z: ")), buttons[2],
ui.Label(_(" unit cells"))
])
pack(vbox, [ui.Label("")])
self.lattice_lengths = [
ui.Adjustment(3.0, 0.0, 1000.0, 0.01) for i in range(3)
]
self.lattice_angles = [
ui.Adjustment(90.0, 0.0, 180.0, 1) for i in range(3)
]
self.lattice_lbuts = [
ui.SpinButton(self.lattice_lengths[i], 0, 0) for i in range(3)
]
self.lattice_abuts = [
ui.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 = [ui.combo_box_new_text() for i in range(3)]
self.lattice_aequals = [ui.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, [ui.Label(_('Lattice parameters'))])
pack(vbox, [
ui.Label(_('\t\ta:\t')), self.lattice_lbuts[0],
ui.Label(' '), self.lattice_lequals[0],
ui.Label(_('\talpha:\t')), self.lattice_abuts[0],
ui.Label(' '), self.lattice_aequals[0]
])
pack(vbox, [
ui.Label(_('\t\tb:\t')), self.lattice_lbuts[1],
ui.Label(' '), self.lattice_lequals[1],
ui.Label(_('\tbeta:\t')), self.lattice_abuts[1],
ui.Label(' '), self.lattice_aequals[1]
])
pack(vbox, [
ui.Label(_('\t\tc:\t')), self.lattice_lbuts[2],
ui.Label(' '), self.lattice_lequals[2],
ui.Label(_('\tgamma:\t')), self.lattice_abuts[2],
ui.Label(' '), self.lattice_aequals[2]
])
self.get_data = ui.Button(_("Get from database"))
self.get_data.connect("clicked", self.get_from_database)
self.get_data.set_sensitive(False)
pack(vbox, [ui.Label(" "), self.get_data])
pack(vbox, [ui.Label("")])
pack(vbox, [ui.Label(_("Basis: "))])
self.elements = [[
ui.Entry(max=3),
ui.Entry(max=8),
ui.Entry(max=8),
ui.Entry(max=8), True
]]
self.element = self.elements[0][0]
add_atom = ui.Button(stock='Add')
add_atom.connect("clicked", self.add_basis_atom)
add_atom.connect("activate", self.add_basis_atom)
pack(vbox, [
ui.Label(_(' Element:\t')), self.elements[0][0],
ui.Label(_('\tx: ')), self.elements[0][1],
ui.Label(_(' y: ')), self.elements[0][2],
ui.Label(_(' z: ')), self.elements[0][3],
ui.Label('\t'), add_atom
])
self.vbox_basis = ui.VBox()
swin = ui.ScrolledWindow()
swin.set_border_width(0)
swin.set_policy(ui.POLICY_AUTOMATIC, ui.POLICY_AUTOMATIC)
vbox.pack_start(swin, True, True, 0)
swin.add_with_viewport(self.vbox_basis)
self.vbox_basis.get_parent().set_shadow_type(ui.SHADOW_NONE)
self.vbox_basis.get_parent().set_size_request(-1, 100)
swin.show()
pack(self.vbox_basis, [ui.Label('')])
pack(vbox, [self.vbox_basis])
self.vbox_basis.show()
pack(vbox, [ui.Label("")])
self.status = ui.Label("")
pack(vbox, [self.status])
pack(vbox, [ui.Label("")])
self.pybut = PyButton(_("Creating a crystal."))
self.pybut.connect('clicked', self.update)
clear = ui.Button(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()