def OnCompareButton(self, event):
selected_files = self.panel.GetSelectedFilepaths()
choice = self.plotter_cbox.GetValue()
try:
if choice == "ebands":
plotter = ElectronBandsPlotter()
for filepath in selected_files:
plotter.add_ebands_from_file(filepath)
plotter.plot()
elif choice == "edos":
# Open dialog to ask the user the DOS parameters.
dos_dialog = ElectronDosDialog(None)
if dos_dialog.ShowModal() == wx.ID_OK:
p = dos_dialog.GetParams()
plotter = ElectronDosPlotter()
for filepath in selected_files:
plotter.add_edos_from_file(filepath, **p)
plotter.plot()
dos_dialog.Destroy()
elif choice == "mdf":
plotter = MdfPlotter()
for filepath in selected_files:
plotter.add_mdf_from_file(filepath, mdf_type="exc")
plotter.plot()
elif choice == "sigres":
plotter = SigresPlotter()
plotter.add_files(selected_files)
plotter.plot_qpgaps()
#plotter.plot_qpenes()
else:
awx.showErrorMessage(
self,
message="No function registered for choice %s" % choice)
except Exception:
awx.showErrorMessage(self)
def OnQpEnesCompare(self, event):
"""Compare the QP energies reported in the SIGRES files."""
# Instanciate the plotter and add the filepaths to the plotter.
plotter = SigresPlotter()
plotter.add_files(self.sigres_filepaths)
# Plot the convergence of the QP energies.
plotter.plot_qpenes(title="Convergence of QP energies", hspan=0.05)