Chimie Théorique » QMX

# encoding: utf-8

"Module for calculating energies and forces."

import gtk

from ase.gui.simulation import Simulation

from ase.gui.widgets import oops, pack

class OutputFieldMixin:

    def makeoutputfield(self, box, label="Output:"):

        frame = gtk.Frame(label)

        if box is not None:

            box.pack_start(frame, True, True, 0)

        box2 = gtk.VBox()

        frame.add(box2)

        #pack(box, [gtk.Label("Output:")])

        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_default_size(-1, 300)

        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 += "  %8.3f eV\n\n" % (e,)

        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()