root / ase / gui / energyforces.py @ 3
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| 1 | 1 | tkerber | # encoding: utf-8
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| 2 | 1 | tkerber | |
| 3 | 1 | tkerber | "Module for calculating energies and forces."
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| 4 | 1 | tkerber | |
| 5 | 1 | tkerber | import gtk |
| 6 | 1 | tkerber | from ase.gui.simulation import Simulation |
| 7 | 1 | tkerber | from ase.gui.widgets import oops, pack |
| 8 | 1 | tkerber | |
| 9 | 1 | tkerber | class OutputFieldMixin: |
| 10 | 1 | tkerber | def makeoutputfield(self, box, label="Output:"): |
| 11 | 1 | tkerber | frame = gtk.Frame(label) |
| 12 | 1 | tkerber | if box is not None: |
| 13 | 1 | tkerber | box.pack_start(frame, True, True, 0) |
| 14 | 1 | tkerber | box2 = gtk.VBox() |
| 15 | 1 | tkerber | frame.add(box2) |
| 16 | 1 | tkerber | #pack(box, [gtk.Label("Output:")])
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| 17 | 1 | tkerber | scrwin = gtk.ScrolledWindow() |
| 18 | 1 | tkerber | scrwin.set_policy(gtk.POLICY_AUTOMATIC, gtk.POLICY_AUTOMATIC) |
| 19 | 1 | tkerber | self.output = gtk.TextBuffer()
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| 20 | 1 | tkerber | txtview = gtk.TextView(self.output)
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| 21 | 1 | tkerber | txtview.set_editable(False)
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| 22 | 1 | tkerber | scrwin.add(txtview) |
| 23 | 1 | tkerber | scrwin.show_all() |
| 24 | 1 | tkerber | box2.pack_start(scrwin, True, True, 0) |
| 25 | 1 | tkerber | self.savebutton = gtk.Button(stock=gtk.STOCK_SAVE)
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| 26 | 1 | tkerber | self.savebutton.connect('clicked', self.saveoutput) |
| 27 | 1 | tkerber | self.savebutton.set_sensitive(False) |
| 28 | 1 | tkerber | pack(box2, [self.savebutton])
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| 29 | 1 | tkerber | box2.show() |
| 30 | 1 | tkerber | frame.show() |
| 31 | 1 | tkerber | return frame
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| 32 | 1 | tkerber | |
| 33 | 1 | tkerber | def activate_output(self): |
| 34 | 1 | tkerber | self.savebutton.set_sensitive(True) |
| 35 | 1 | tkerber | |
| 36 | 1 | tkerber | def saveoutput(self, widget): |
| 37 | 1 | tkerber | chooser = gtk.FileChooserDialog( |
| 38 | 1 | tkerber | 'Save output', None, gtk.FILE_CHOOSER_ACTION_SAVE, |
| 39 | 1 | tkerber | (gtk.STOCK_CANCEL, gtk.RESPONSE_CANCEL, |
| 40 | 1 | tkerber | gtk.STOCK_SAVE, gtk.RESPONSE_OK)) |
| 41 | 1 | tkerber | ok = chooser.run() |
| 42 | 1 | tkerber | if ok == gtk.RESPONSE_OK:
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| 43 | 1 | tkerber | filename = chooser.get_filename() |
| 44 | 1 | tkerber | txt = self.output.get_text(self.output.get_start_iter(), |
| 45 | 1 | tkerber | self.output.get_end_iter())
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| 46 | 1 | tkerber | f = open(filename, "w") |
| 47 | 1 | tkerber | f.write(txt) |
| 48 | 1 | tkerber | f.close() |
| 49 | 1 | tkerber | chooser.destroy() |
| 50 | 1 | tkerber | |
| 51 | 1 | tkerber | class EnergyForces(Simulation, OutputFieldMixin): |
| 52 | 1 | tkerber | def __init__(self, gui): |
| 53 | 1 | tkerber | Simulation.__init__(self, gui)
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| 54 | 1 | tkerber | |
| 55 | 1 | tkerber | self.set_default_size(-1, 300) |
| 56 | 1 | tkerber | vbox = gtk.VBox() |
| 57 | 1 | tkerber | self.packtext(vbox,
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| 58 | 1 | tkerber | "Calculate potential energy and the force on all atoms")
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| 59 | 1 | tkerber | self.packimageselection(vbox)
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| 60 | 1 | tkerber | pack(vbox, gtk.Label(""))
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| 61 | 1 | tkerber | self.forces = gtk.CheckButton("Write forces on the atoms") |
| 62 | 1 | tkerber | self.forces.set_active(True) |
| 63 | 1 | tkerber | pack(vbox, [self.forces])
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| 64 | 1 | tkerber | pack(vbox, [gtk.Label("")])
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| 65 | 1 | tkerber | self.makeoutputfield(vbox)
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| 66 | 1 | tkerber | pack(vbox, gtk.Label(""))
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| 67 | 1 | tkerber | self.makebutbox(vbox)
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| 68 | 1 | tkerber | vbox.show() |
| 69 | 1 | tkerber | self.add(vbox)
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| 70 | 1 | tkerber | self.show()
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| 71 | 1 | tkerber | self.gui.register_vulnerable(self) |
| 72 | 1 | tkerber | |
| 73 | 1 | tkerber | def run(self, *args): |
| 74 | 1 | tkerber | if not self.setup_atoms(): |
| 75 | 1 | tkerber | return
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| 76 | 1 | tkerber | self.begin()
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| 77 | 1 | tkerber | e = self.atoms.get_potential_energy()
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| 78 | 1 | tkerber | txt = "Potential Energy:\n"
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| 79 | 1 | tkerber | txt += " %8.3f eV\n\n" % (e,)
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| 80 | 1 | tkerber | if self.forces.get_active(): |
| 81 | 1 | tkerber | txt +="Forces:\n"
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| 82 | 1 | tkerber | forces = self.atoms.get_forces()
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| 83 | 1 | tkerber | for f in forces: |
| 84 | 1 | tkerber | txt += " %8.3f, %8.3f, %8.3f eV/Å\n" % tuple(f) |
| 85 | 1 | tkerber | self.output.set_text(txt)
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| 86 | 1 | tkerber | self.activate_output()
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| 87 | 1 | tkerber | self.end()
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| 88 | 1 | tkerber | |
| 89 | 1 | tkerber | def notify_atoms_changed(self): |
| 90 | 1 | tkerber | "When atoms have changed, check for the number of images."
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| 91 | 1 | tkerber | self.setupimageselection() |