def __init__(self, gui):
Simulation.__init__(self, gui)
self.set_title(_("Potential energy and forces"))
self.set_default_size(-1, 400)
vbox = gtk.VBox()
self.packtext(vbox, _("Calculate potential energy and the force on all " "atoms"))
self.packimageselection(vbox)
pack(vbox, gtk.Label(""))
self.forces = gtk.CheckButton(_("Write forces on the atoms"))
self.forces.set_active(True)
pack(vbox, [self.forces])
pack(vbox, [gtk.Label("")])
self.makeoutputfield(vbox)
pack(vbox, gtk.Label(""))
self.makebutbox(vbox)
vbox.show()
self.add(vbox)
self.show()
self.gui.register_vulnerable(self)
def __init__(self, gui):
Simulation.__init__(self, gui)
self.set_title(_("Energy minimization"))
vbox = gtk.VBox()
self.packtext(vbox,
_("Minimize the energy with respect to the positions."))
self.packimageselection(vbox)
pack(vbox, gtk.Label(""))
self.make_minimize_gui(vbox)
pack(vbox, gtk.Label(""))
self.status_label = gtk.Label("")
pack(vbox, [self.status_label])
self.makebutbox(vbox)
vbox.show()
self.add(vbox)
self.show()
self.gui.register_vulnerable(self)
def __init__(self, gui):
Simulation.__init__(self, gui)
self.set_title(_("Energy minimization"))
vbox = ui.VBox()
self.packtext(vbox,
_("Minimize the energy with respect to the positions."))
self.packimageselection(vbox)
pack(vbox, ui.Label(""))
self.make_minimize_gui(vbox)
pack(vbox, ui.Label(""))
self.status_label = ui.Label("")
pack(vbox, [self.status_label])
self.makebutbox(vbox)
vbox.show()
self.add(vbox)
self.show()
self.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 = gtk.VBox()
self.packtext(vbox,
"Calculate potential energy and the force on all atoms")
self.packimageselection(vbox)
pack(vbox, gtk.Label(""))
self.forces = gtk.CheckButton("Write forces on the atoms")
self.forces.set_active(True)
pack(vbox, [self.forces])
pack(vbox, [gtk.Label("")])
self.makeoutputfield(vbox)
pack(vbox, gtk.Label(""))
self.makebutbox(vbox)
vbox.show()
self.add(vbox)
self.show()
self.gui.register_vulnerable(self)
def __init__(self, gui):
Simulation.__init__(self, gui)
self.set_title(_("Homogeneous scaling"))
self.scaling_is_ready = False
vbox = gtk.VBox()
self.packtext(vbox, scaling_txt)
self.packimageselection(vbox, txt1="", txt2="")
self.start_radio_nth.set_active(True)
pack(vbox, gtk.Label(""))
# Radio buttons for choosing deformation mode.
tbl = gtk.Table(4,3)
for i, l in enumerate([_('3D deformation '),
_('2D deformation '),
_('1D deformation ')]):
lbl = gtk.Label(l)
tbl.attach(lbl, i, i+1, 0, 1)
self.radio_bulk = gtk.RadioButton(None, _("Bulk"))
tbl.attach(self.radio_bulk, 0, 1, 1, 2)
self.radio_xy = gtk.RadioButton(self.radio_bulk, _("xy-plane"))
tbl.attach(self.radio_xy, 1, 2, 1, 2)
self.radio_xz = gtk.RadioButton(self.radio_bulk, _("xz-plane"))
tbl.attach(self.radio_xz, 1, 2, 2, 3)
self.radio_yz = gtk.RadioButton(self.radio_bulk, _("yz-plane"))
tbl.attach(self.radio_yz, 1, 2, 3, 4)
self.radio_x = gtk.RadioButton(self.radio_bulk, _("x-axis"))
tbl.attach(self.radio_x, 2, 3, 1, 2)
self.radio_y = gtk.RadioButton(self.radio_bulk, _("y-axis"))
tbl.attach(self.radio_y, 2, 3, 2, 3)
self.radio_z = gtk.RadioButton(self.radio_bulk, _("z-axis"))
tbl.attach(self.radio_z, 2, 3, 3, 4)
tbl.show_all()
pack(vbox, [tbl])
self.deformtable = [
(self.radio_bulk, (1,1,1)),
(self.radio_xy, (1,1,0)),
(self.radio_xz, (1,0,1)),
(self.radio_yz, (0,1,1)),
(self.radio_x, (1,0,0)),
(self.radio_y, (0,1,0)),
(self.radio_z, (0,0,1))]
self.allow_non_pbc = gtk.CheckButton(
_("Allow deformation along non-periodic directions."))
pack(vbox, [self.allow_non_pbc])
self.allow_non_pbc.connect('toggled', self.choose_possible_deformations)
# Parameters for the deformation
framedef = gtk.Frame(_("Deformation:"))
vbox2 = gtk.VBox()
vbox2.show()
framedef.add(vbox2)
self.max_scale = gtk.Adjustment(0.010, 0.001, 10.0, 0.001)
max_scale_spin = gtk.SpinButton(self.max_scale, 10.0, 3)
pack(vbox2, [gtk.Label(_("Maximal scale factor: ")), max_scale_spin])
self.scale_offset = gtk.Adjustment(0.0, -10.0, 10.0, 0.001)
self.scale_offset_spin = gtk.SpinButton(self.scale_offset, 10.0, 3)
pack(vbox2, [gtk.Label(_("Scale offset: ")), self.scale_offset_spin])
self.nsteps = gtk.Adjustment(5, 3, 1000, 1)
nsteps_spin = gtk.SpinButton(self.nsteps, 1, 0)
pack(vbox2, [gtk.Label(_("Number of steps: ")), nsteps_spin])
self.pull = gtk.CheckButton(_("Only positive deformation"))
pack(vbox2, [self.pull])
self.pull.connect('toggled', self.pull_toggled)
# Atomic relaxations
framerel = gtk.Frame(_("Atomic relaxations:"))
vbox2 = gtk.VBox()
vbox2.show()
framerel.add(vbox2)
self.radio_relax_on = gtk.RadioButton(None, _("On "))
self.radio_relax_off = gtk.RadioButton(self.radio_relax_on, _("Off"))
self.radio_relax_off.set_active(True)
pack(vbox2, [self.radio_relax_on, self.radio_relax_off])
self.make_minimize_gui(vbox2)
for r in (self.radio_relax_on, self.radio_relax_off):
r.connect("toggled", self.relax_toggled)
self.relax_toggled()
pack(vbox, [framedef, gtk.Label(" "), framerel])
pack(vbox, gtk.Label(""))
# Results
pack(vbox, [gtk.Label(_("Results:"))])
self.radio_results_keep = gtk.RadioButton(
None, _("Keep original configuration"))
self.radio_results_optimal = gtk.RadioButton(
self.radio_results_keep, _("Load optimal configuration"))
self.radio_results_all = gtk.RadioButton(
self.radio_results_optimal, _("Load all configurations"))
self.radio_results_keep.set_active(True)
pack(vbox, [self.radio_results_keep])
pack(vbox, [self.radio_results_optimal])
pack(vbox, [self.radio_results_all])
# Output field
#label = gtk.Label("Strain\t\tEnergy [eV]\n")
outframe = self.makeoutputfield(None,
heading=_("Strain\t\tEnergy [eV]"))
fitframe = gtk.Frame(_("Fit:"))
vbox2 = gtk.VBox()
vbox2.show()
fitframe.add(vbox2)
self.radio_fit_2 = gtk.RadioButton(None, _("2nd"))
self.radio_fit_3 = gtk.RadioButton(self.radio_fit_2, _("3rd"))
self.radio_fit_2.connect("toggled", self.change_fit)
self.radio_fit_3.connect("toggled", self.change_fit)
self.radio_fit_3.set_active(True)
pack(vbox2, [gtk.Label(_("Order of fit: ")), self.radio_fit_2,
self.radio_fit_3])
pack(vbox2, [gtk.Label("")])
scrwin = gtk.ScrolledWindow()
scrwin.set_policy(gtk.POLICY_AUTOMATIC, gtk.POLICY_AUTOMATIC)
self.fit_output = gtk.TextBuffer()
txtview = gtk.TextView(self.fit_output)
txtview.set_editable(False)
scrwin.add(txtview)
scrwin.show_all()
self.fit_win = scrwin
vbox2.pack_start(scrwin, True, True, 0)
hbox = gtk.HBox(homogeneous=True)
for w in [outframe, fitframe]:
hbox.pack_start(w)
w.show()
pack(vbox, hbox)
pack(vbox, gtk.Label(""))
# Status field
self.status_label = gtk.Label("")
pack(vbox, [self.status_label])
# Activate the right deformation buttons
self.choose_possible_deformations(first=True)
# Run buttons etc.
self.makebutbox(vbox, helptext=help_txt)
vbox.show()
if self.use_scrollbar:
self.scrwin = gtk.ScrolledWindow()
self.scrwin.set_policy(gtk.POLICY_AUTOMATIC, gtk.POLICY_AUTOMATIC)
self.scrwin.add_with_viewport(vbox)
self.scrwin.show()
self.add(self.scrwin)
self.scaling_is_ready = True
self.set_reasonable_size()
else:
self.add(vbox)
self.show()
self.gui.register_vulnerable(self)
def __init__(self, gui):
Simulation.__init__(self, gui)
self.set_title(_("Homogeneous scaling"))
self.scaling_is_ready = False
vbox = gtk.VBox()
self.packtext(vbox, scaling_txt)
self.packimageselection(vbox, txt1="", txt2="")
self.start_radio_nth.set_active(True)
pack(vbox, gtk.Label(""))
# Radio buttons for choosing deformation mode.
tbl = gtk.Table(4, 3)
for i, l in enumerate([
_('3D deformation '),
_('2D deformation '),
_('1D deformation ')
]):
lbl = gtk.Label(l)
tbl.attach(lbl, i, i + 1, 0, 1)
self.radio_bulk = gtk.RadioButton(None, _("Bulk"))
tbl.attach(self.radio_bulk, 0, 1, 1, 2)
self.radio_xy = gtk.RadioButton(self.radio_bulk, _("xy-plane"))
tbl.attach(self.radio_xy, 1, 2, 1, 2)
self.radio_xz = gtk.RadioButton(self.radio_bulk, _("xz-plane"))
tbl.attach(self.radio_xz, 1, 2, 2, 3)
self.radio_yz = gtk.RadioButton(self.radio_bulk, _("yz-plane"))
tbl.attach(self.radio_yz, 1, 2, 3, 4)
self.radio_x = gtk.RadioButton(self.radio_bulk, _("x-axis"))
tbl.attach(self.radio_x, 2, 3, 1, 2)
self.radio_y = gtk.RadioButton(self.radio_bulk, _("y-axis"))
tbl.attach(self.radio_y, 2, 3, 2, 3)
self.radio_z = gtk.RadioButton(self.radio_bulk, _("z-axis"))
tbl.attach(self.radio_z, 2, 3, 3, 4)
tbl.show_all()
pack(vbox, [tbl])
self.deformtable = [(self.radio_bulk, (1, 1, 1)),
(self.radio_xy, (1, 1, 0)),
(self.radio_xz, (1, 0, 1)),
(self.radio_yz, (0, 1, 1)),
(self.radio_x, (1, 0, 0)),
(self.radio_y, (0, 1, 0)),
(self.radio_z, (0, 0, 1))]
self.allow_non_pbc = gtk.CheckButton(
_("Allow deformation along non-periodic directions."))
pack(vbox, [self.allow_non_pbc])
self.allow_non_pbc.connect('toggled',
self.choose_possible_deformations)
# Parameters for the deformation
framedef = gtk.Frame(_("Deformation:"))
vbox2 = gtk.VBox()
vbox2.show()
framedef.add(vbox2)
self.max_scale = gtk.Adjustment(0.010, 0.001, 10.0, 0.001)
max_scale_spin = gtk.SpinButton(self.max_scale, 10.0, 3)
pack(vbox2, [gtk.Label(_("Maximal scale factor: ")), max_scale_spin])
self.scale_offset = gtk.Adjustment(0.0, -10.0, 10.0, 0.001)
self.scale_offset_spin = gtk.SpinButton(self.scale_offset, 10.0, 3)
pack(vbox2, [gtk.Label(_("Scale offset: ")), self.scale_offset_spin])
self.nsteps = gtk.Adjustment(5, 3, 1000, 1)
nsteps_spin = gtk.SpinButton(self.nsteps, 1, 0)
pack(vbox2, [gtk.Label(_("Number of steps: ")), nsteps_spin])
self.pull = gtk.CheckButton(_("Only positive deformation"))
pack(vbox2, [self.pull])
self.pull.connect('toggled', self.pull_toggled)
# Atomic relaxations
framerel = gtk.Frame(_("Atomic relaxations:"))
vbox2 = gtk.VBox()
vbox2.show()
framerel.add(vbox2)
self.radio_relax_on = gtk.RadioButton(None, _("On "))
self.radio_relax_off = gtk.RadioButton(self.radio_relax_on, _("Off"))
self.radio_relax_off.set_active(True)
pack(vbox2, [self.radio_relax_on, self.radio_relax_off])
self.make_minimize_gui(vbox2)
for r in (self.radio_relax_on, self.radio_relax_off):
r.connect("toggled", self.relax_toggled)
self.relax_toggled()
pack(vbox, [framedef, gtk.Label(" "), framerel])
pack(vbox, gtk.Label(""))
# Results
pack(vbox, [gtk.Label(_("Results:"))])
self.radio_results_keep = gtk.RadioButton(
None, _("Keep original configuration"))
self.radio_results_optimal = gtk.RadioButton(
self.radio_results_keep, _("Load optimal configuration"))
self.radio_results_all = gtk.RadioButton(self.radio_results_optimal,
_("Load all configurations"))
self.radio_results_keep.set_active(True)
pack(vbox, [self.radio_results_keep])
pack(vbox, [self.radio_results_optimal])
pack(vbox, [self.radio_results_all])
# Output field
#label = gtk.Label("Strain\t\tEnergy [eV]\n")
outframe = self.makeoutputfield(None,
heading=_("Strain\t\tEnergy [eV]"))
fitframe = gtk.Frame(_("Fit:"))
vbox2 = gtk.VBox()
vbox2.show()
fitframe.add(vbox2)
self.radio_fit_2 = gtk.RadioButton(None, _("2nd"))
self.radio_fit_3 = gtk.RadioButton(self.radio_fit_2, _("3rd"))
self.radio_fit_2.connect("toggled", self.change_fit)
self.radio_fit_3.connect("toggled", self.change_fit)
self.radio_fit_3.set_active(True)
pack(vbox2, [
gtk.Label(_("Order of fit: ")), self.radio_fit_2, self.radio_fit_3
])
pack(vbox2, [gtk.Label("")])
scrwin = gtk.ScrolledWindow()
scrwin.set_policy(gtk.POLICY_AUTOMATIC, gtk.POLICY_AUTOMATIC)
self.fit_output = gtk.TextBuffer()
txtview = gtk.TextView(self.fit_output)
txtview.set_editable(False)
scrwin.add(txtview)
scrwin.show_all()
self.fit_win = scrwin
vbox2.pack_start(scrwin, True, True, 0)
hbox = gtk.HBox(homogeneous=True)
for w in [outframe, fitframe]:
hbox.pack_start(w)
w.show()
pack(vbox, hbox)
pack(vbox, gtk.Label(""))
# Status field
self.status_label = gtk.Label("")
pack(vbox, [self.status_label])
# Activate the right deformation buttons
self.choose_possible_deformations(first=True)
# Run buttons etc.
self.makebutbox(vbox, helptext=help_txt)
vbox.show()
if self.use_scrollbar:
self.scrwin = gtk.ScrolledWindow()
self.scrwin.set_policy(gtk.POLICY_AUTOMATIC, gtk.POLICY_AUTOMATIC)
self.scrwin.add_with_viewport(vbox)
self.scrwin.show()
self.add(self.scrwin)
self.scaling_is_ready = True
self.set_reasonable_size()
else:
self.add(vbox)
self.show()
self.gui.register_vulnerable(self)
