[ghemical-devel] Fwd: [Fwd: ghemical: Spin Multiplicity unknown]

[thassine at messi.uku.fi]

Quoting Jean Bréfort <jean.brefort at normalesup.org>:

> The multiplicity code is just not implemented. The best way at the moment is
> to hide or make insensitive the widget

Yes, this is the case at the moment, unfortunately.

This is how I fixed it, starting from line 122:

	// the defaults for the subpages...

	if (su_allqm == NULL)
	{
		GtkWidget * entry_totchrg = glade_xml_get_widget(xml,
"entry_allQM_totchrg");		// total charge
		gtk_entry_set_text(GTK_ENTRY(entry_totchrg), "+0");

		GtkWidget * entry_spinmult = glade_xml_get_widget(xml,
"entry_allQM_spinmult");		// spin multiplicity
		// todo!!! todo!!! todo!!! todo!!! todo!!! todo!!! todo!!!
		gtk_entry_set_text(GTK_ENTRY(entry_spinmult), "1");	// not yet implemented!
		gtk_widget_set_sensitive (entry_spinmult, false);	// not yet implemented!
		// todo!!! todo!!! todo!!! todo!!! todo!!! todo!!! todo!!!
	}

and from line 156:

	// the settings specific to the model::current_setup object...

	if (su_allqm != NULL)
	{
		gtk_option_menu_set_history(GTK_OPTION_MENU(saved_optmenus[0]),
su_allqm->GetCurrEngIndex());
		gtk_notebook_set_current_page(GTK_NOTEBOOK(notebook_su), 0);

		GtkWidget * entry_totchrg = glade_xml_get_widget(xml,
"entry_allQM_totchrg");		// total charge
		GtkWidget * entry_spinmult = glade_xml_get_widget(xml,
"entry_allQM_spinmult");		// spin multiplicity

		ostringstream str;

		str.setf(ios::showpos); str << prj->GetQMTotalCharge() << ends;
		gtk_entry_set_text(GTK_ENTRY(entry_totchrg), str.str().c_str());

		// todo!!! todo!!! todo!!! todo!!! todo!!! todo!!! todo!!!
		gtk_entry_set_text(GTK_ENTRY(entry_spinmult), "1");	// not yet implemented!
		gtk_widget_set_sensitive (entry_spinmult, false);	// not yet implemented!
		// todo!!! todo!!! todo!!! todo!!! todo!!! todo!!! todo!!!
	}

This will completely block the item and show the correct default value "1" all
the time.

Thanks,

Tommi