/usr/share/pyshared/ase/gui/minimize.py is in python-ase 3.6.0.2515-1.1.
This file is owned by root:root, with mode 0o644.
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"Module for performing energy minimization."
import gtk
from gettext import gettext as _
from ase.gui.simulation import Simulation
from ase.gui.widgets import oops, pack, AseGuiCancelException
import ase
import numpy as np
class MinimizeMixin:
minimizers = ('BFGS', 'BFGSLineSearch', 'LBFGS', 'LBFGSLineSearch', 'MDMin', 'FIRE')
def make_minimize_gui(self, box):
self.algo = gtk.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, [gtk.Label(_("Algorithm: ")), self.algo])
self.fmax = gtk.Adjustment(0.05, 0.00, 10.0, 0.01)
self.fmax_spin = gtk.SpinButton(self.fmax, 0, 3)
lbl = gtk.Label()
lbl.set_markup(_("Convergence criterion: F<sub>max</sub> = "))
pack(box, [lbl, self.fmax_spin])
self.steps = gtk.Adjustment(100, 1, 1000000, 1)
self.steps_spin = gtk.SpinButton(self.steps, 0, 0)
pack(box, [gtk.Label(_("Max. number of steps: ")), self.steps_spin])
# Special stuff for MDMin
lbl = gtk.Label(_("Pseudo time step: "))
self.mdmin_dt = gtk.Adjustment(0.05, 0.0, 10.0, 0.01)
spin = gtk.SpinButton(self.mdmin_dt, 0, 3)
self.mdmin_widgets = [lbl, spin]
pack(box, self.mdmin_widgets)
self.min_algo_specific()
def min_algo_specific(self, *args):
"SHow or hide algorithm-specific widgets."
minimizer = self.minimizers[self.algo.get_active()]
for w in self.mdmin_widgets:
if minimizer == 'MDMin':
w.show()
else:
w.hide()
class Minimize(Simulation, MinimizeMixin):
"Window for performing energy minimization."
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 run(self, *args):
"User has pressed [Run]: run the minimization."
if not self.setup_atoms():
return
fmax = self.fmax.value
steps = self.steps.value
mininame = self.minimizers[self.algo.get_active()]
self.begin(mode="min", algo=mininame, fmax=fmax, steps=steps)
algo = getattr(ase.optimize, mininame)
try:
logger_func = self.gui.simulation['progress'].get_logger_stream
except (KeyError, AttributeError):
logger = None
else:
logger = logger_func() # Don't catch errors in the function.
# Display status message
self.status_label.set_text(_("Running ..."))
self.status_label.modify_fg(gtk.STATE_NORMAL,
gtk.gdk.color_parse('#AA0000'))
while gtk.events_pending():
gtk.main_iteration()
self.prepare_store_atoms()
if mininame == "MDMin":
minimizer = algo(self.atoms, logfile=logger,
dt=self.mdmin_dt.value)
else:
minimizer = algo(self.atoms, logfile=logger)
minimizer.attach(self.store_atoms)
try:
minimizer.run(fmax=fmax, steps=steps)
except AseGuiCancelException:
# Update display to reflect cancellation of simulation.
self.status_label.set_text(_("Minimization CANCELLED after "
"%i steps.")
% (self.count_steps,))
self.status_label.modify_fg(gtk.STATE_NORMAL,
gtk.gdk.color_parse('#AA4000'))
except MemoryError:
self.status_label.set_text(_("Out of memory, consider using "
"LBFGS instead"))
self.status_label.modify_fg(gtk.STATE_NORMAL,
gtk.gdk.color_parse('#AA4000'))
else:
# Update display to reflect succesful end of simulation.
self.status_label.set_text(_("Minimization completed in %i steps.")
% (self.count_steps,))
self.status_label.modify_fg(gtk.STATE_NORMAL,
gtk.gdk.color_parse('#007700'))
self.end()
if self.count_steps:
# Notify other windows that atoms have changed.
# This also notifies this window!
self.gui.notify_vulnerable()
# Open movie window and energy graph
if self.gui.images.nimages > 1:
self.gui.movie()
assert not np.isnan(self.gui.images.E[0])
if not self.gui.plot_graphs_newatoms():
expr = 'i, e - E[-1]'
self.gui.plot_graphs(expr=expr)
def notify_atoms_changed(self):
"When atoms have changed, check for the number of images."
self.setupimageselection()
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