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# encoding: utf-8
"Module for calculating energies and forces."
import gtk
from gettext import gettext as _
from ase.gui.simulation import Simulation
from ase.gui.widgets import pack
class OutputFieldMixin:
def makeoutputfield(self, box, label=_("Output:"), heading=None):
frame = gtk.Frame(label)
if box is not None:
box.pack_start(frame, True, True, 0)
box2 = gtk.VBox()
frame.add(box2)
if heading is not None:
pack(box2, [gtk.Label(heading)])
scrwin = gtk.ScrolledWindow()
scrwin.set_policy(gtk.POLICY_AUTOMATIC, gtk.POLICY_AUTOMATIC)
self.output = gtk.TextBuffer()
txtview = gtk.TextView(self.output)
txtview.set_editable(False)
scrwin.add(txtview)
scrwin.show_all()
box2.pack_start(scrwin, True, True, 0)
self.savebutton = gtk.Button(stock=gtk.STOCK_SAVE)
self.savebutton.connect('clicked', self.saveoutput)
self.savebutton.set_sensitive(False)
pack(box2, [self.savebutton])
box2.show()
frame.show()
return frame
def activate_output(self):
self.savebutton.set_sensitive(True)
def saveoutput(self, widget):
chooser = gtk.FileChooserDialog(
_('Save output'), None, gtk.FILE_CHOOSER_ACTION_SAVE,
(gtk.STOCK_CANCEL, gtk.RESPONSE_CANCEL,
gtk.STOCK_SAVE, gtk.RESPONSE_OK))
ok = chooser.run()
if ok == gtk.RESPONSE_OK:
filename = chooser.get_filename()
txt = self.output.get_text(self.output.get_start_iter(),
self.output.get_end_iter())
f = open(filename, "w")
f.write(txt)
f.close()
chooser.destroy()
class EnergyForces(Simulation, OutputFieldMixin):
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 run(self, *args):
if not self.setup_atoms():
return
self.begin()
e = self.atoms.get_potential_energy()
txt = _("Potential Energy:\n")
txt += _(" %8.2f eV\n") % (e,)
txt += _(" %8.4f eV/atom\n\n") % (e / len(self.atoms),)
if self.forces.get_active():
txt += _("Forces:\n")
forces = self.atoms.get_forces()
for f in forces:
txt += " %8.3f, %8.3f, %8.3f eV/Å\n" % tuple(f)
self.output.set_text(txt)
self.activate_output()
self.end()
def notify_atoms_changed(self):
"When atoms have changed, check for the number of images."
self.setupimageselection()
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