def __init__(self, parent, pydef_object, figure, init_subplot_nb):
"""
:param parent: parent window
:param pydef_object: a Cell or Defect_Study object
:param figure: a PyDEF Figure object
:param init_subplot_nb: a Tkinter IntVar object"""
tk.Toplevel.__init__(self, parent)
self.title('Position of "%s" in figure "%s"' % (pydef_object.ID, figure.name))
self.resizable(False, False)
self.icon = parent.icon
self.tk.call('wm', 'iconphoto', self._w, self.icon)
self.main_frame = ttk.Frame(self)
self.main_frame.pack(expand=True, fill='both')
self.main_frame.grid_columnconfigure(0, weight=1)
# -------------------------------------------------- SUBPLOTS --------------------------------------------------
self.subplot_frame = ttk.Frame(self.main_frame)
self.subplot_frame.grid(row=0, column=0, sticky='nswe')
self.subplot_nb = tk.IntVar()
self.subplot_nb.set(init_subplot_nb.get())
for f in range(1, figure.nb_rows + 1):
for g in range(1, figure.nb_cols + 1):
frame = ttk.LabelFrame(self.subplot_frame, width=100, height=100)
frame.grid(row=f, column=g, padx=10)
frame.grid_columnconfigure(0, weight=1)
frame.grid_rowconfigure(0, weight=1)
frame.grid_propagate(False)
ttk.Radiobutton(frame, text=(f-1) * figure.nb_cols + g,
variable=self.subplot_nb, value=(f-1) * figure.nb_cols + g).grid(sticky='ns')
[self.subplot_frame.grid_columnconfigure(g, weight=1) for g in range(1, figure.nb_cols + 1)]
# --------------------------------------------------- BUTTONS --------------------------------------------------
self.button_frame = ttk.Frame(self.main_frame)
self.button_frame.grid(row=1, column=0, pady=10)
def save_subplot_nb():
"""Save the subplot number chosen to the init_subplot_nb variable """
init_subplot_nb.set(self.subplot_nb.get())
self.destroy()
ttk.Button(self.button_frame, text='Cancel', command=self.destroy).grid(row=0, column=0, padx=5)
ttk.Button(self.button_frame, text='OK', command=save_subplot_nb).grid(row=0, column=1, padx=5)
self.bind('<Control-w>', lambda event: self.destroy())
ukf.centre_window(self)
def __init__(self, parent):
tk.Toplevel.__init__(self, parent)
self.title('Create a new figure')
self.resizable(False, False)
self.bind('<Control-w>', lambda event: self.destroy())
self.main_window = parent.main_window
self.parent = parent
self.project = parent.project
self.icon = parent.icon
self.tk.call('wm', 'iconphoto', self._w, self.icon)
self.main_frame = ttk.Frame(self) # main ttk frame
self.main_frame.pack(expand=True, fill='both')
# Variables
self.figure_name_var = tk.StringVar()
self.nb_rows_var = tk.IntVar()
self.nb_cols_var = tk.IntVar()
self.figure_name_var.set('my figure')
self.nb_rows_var.set(1)
self.nb_cols_var.set(1)
# ------------------------------------------------- FIGURE NAME ------------------------------------------------
self.figure_name_frame = ttk.Frame(self.main_frame)
self.figure_name_frame.grid(row=0, padx=3, pady=3)
ttk.Label(self.figure_name_frame, text='Figure name').pack(side='left', padx=3)
ttk.Entry(self.figure_name_frame, textvariable=self.figure_name_var, width=30).pack(side='left', padx=3)
# ---------------------------------------------- NB ROWS & COLUMNS ---------------------------------------------
self.subplot_frame = ttk.Frame(self.main_frame)
self.subplot_frame.grid(row=1, padx=3, pady=3)
ttk.Label(self.subplot_frame, text='Number of rows').pack(side='left', padx=3)
ttk.Entry(self.subplot_frame, textvariable=self.nb_rows_var, width=3).pack(side='left', padx=3)
ttk.Label(self.subplot_frame, text='Number of columns').pack(side='left', padx=3)
ttk.Entry(self.subplot_frame, textvariable=self.nb_cols_var, width=3).pack(side='left', padx=3)
# --------------------------------------------------- BUTTONS --------------------------------------------------
self.button_frame = ttk.Frame(self.main_frame)
self.button_frame.grid(row=2, padx=3, pady=3)
ttk.Button(self.button_frame, text='OK', command=self.create_figure).pack(side='left', padx=5)
ttk.Button(self.button_frame, text='Cancel', command=self.destroy).pack(side='left', padx=5)
ukf.centre_window(self)
def __init__(self, parent):
tk.Toplevel.__init__(self, parent)
self.title('About')
self.bind('<Control-w>', lambda event: self.destroy())
self.resizable(False, False)
self.icon = parent.icon
self.tk.call('wm', 'iconphoto', self._w, self.icon)
self.main_frame = ttk.Frame(self)
self.main_frame.pack(expand=True, fill='both')
self.ribbon_image = tk.PhotoImage(data=pydef_images.ribbon)
self.ribbon = tk.Label(self.main_frame, image=self.ribbon_image)
self.ribbon.grid(row=0)
ttk.Label(self.main_frame,
text='Python for Defect Energy Formation 1.0.0\n',
font="-size 20 -weight bold").grid(row=1)
ttk.Label(
self.main_frame,
text=
u'Original idea from: Dr. Stéphane Jobic, Dr. Camille Latouche & Emmanuel Péan'
).grid(row=2)
ttk.Label(self.main_frame,
text=u'Developer: Emmanuel Péan').grid(row=3)
ttk.Label(self.main_frame,
text='Logo design: Josselin Gesrel').grid(row=4)
ttk.Label(
self.main_frame,
text='Testers: Dr. Julien Vidal & Dr. Camille Latouche\n').grid(
row=5)
ttk.Label(self.main_frame, text='Disclaimer',
font='-weight bold').grid(row=6)
ttk.Label(
self.main_frame,
text=
'This software is free of use and, although its development was made with care,\n'
'the authors can not guaranty the quality of its outputs\n '
'and will not be liable for any damage caused by it.\n',
justify=tk.CENTER).grid(row=7)
ttk.Label(self.main_frame,
text='A question, a recommendation, or anything else?\n'
'send us an e-mail at [email protected]',
justify=tk.CENTER).grid(row=8)
ukf.centre_window(self)
def __init__(self, parent):
tk.Toplevel.__init__(self, parent)
self.title('New project')
self.grid_columnconfigure(0, weight=1)
self.resizable(False, False)
self.main_window = parent
self.main_frame = ttk.Frame(self) # main ttk frame
self.main_frame.pack(expand=True, fill='both')
# ------------------------------------------------ PROJECT NAME ------------------------------------------------
self.project_name = tk.StringVar()
ttk.Label(self.main_frame, text='Name').grid(row=0)
ttk.Entry(self.main_frame, textvariable=self.project_name,
width=40).grid(row=1, sticky='we')
# --------------------------------------------------- BUTTONS --------------------------------------------------
def create_new_project():
""" Create a new Pydef_Project object and close the window """
project_name = self.project_name.get()
if project_name == '':
mb.showwarning('Error',
'The name of the project is blank',
parent=self)
else:
new_project = pp.Pydef_Project(
project_name) # create the new project with the given name
parent.load_project(new_project) # load the new project
self.destroy() # close the window
self.button_frame = ttk.Frame(self.main_frame)
self.button_frame.grid(row=2)
ttk.Button(self.button_frame, text='OK',
command=create_new_project).pack(side='left')
ttk.Button(self.button_frame, text='Cancel',
command=self.destroy).pack(side='left')
ukf.centre_window(self)
def __init__(self):
tk.Tk.__init__(self)
tk.Tk.report_callback_exception = self.show_error # display errors in a window
self.icon = tk.PhotoImage(data=pydef_images.icon)
self.tk.call('wm', 'iconphoto', self._w, self.icon)
self.resizable(False, False)
# Styles
s = ttk.Style()
s.configure('my.TButton', font=('', 18), justify=tk.CENTER)
self.columnconfigure(0, weight=1, uniform='uni')
self.columnconfigure(1, weight=1, uniform='uni')
self.columnconfigure(2, weight=1, uniform='uni')
self.rowconfigure(0, weight=1, uniform='uni')
self.rowconfigure(1, weight=1, uniform='uni')
# New blank project
self.load_project(pp.Pydef_Project('New project'))
# --------------------------------------------------------------------------------------------------------------
# --------------------------------------------------- MENUBAR --------------------------------------------------
# --------------------------------------------------------------------------------------------------------------
self.menubar = tk.Menu(self)
# File menu
self.file_menu = tk.Menu(self.menubar, tearoff=0)
self.file_menu.add_command(label='New PyDEF project',
command=self.create_new_project,
accelerator='Ctrl+N')
self.file_menu.add_command(label='Open PyDEF project',
command=self.open_saved_project,
accelerator='Ctrl+O')
self.file_menu.add_command(label='Save PyDEF project',
command=self.save_project,
accelerator='Ctrl+S')
self.menubar.add_cascade(label='File', menu=self.file_menu)
# Help menu
self.help_menu = tk.Menu(self.menubar, tearoff=0)
self.help_menu.add_command(label='About',
command=self.open_about_window,
accelerator='Shift+Ctrl+A')
self.help_menu.add_command(label='User Guide',
command=self.open_user_guide,
accelerator='Shift+Ctrl+D')
self.help_menu.add_command(label='Parameters',
command=self.open_parameters_window,
accelerator='Shift+Ctrl+P')
self.menubar.add_cascade(label='Help', menu=self.help_menu)
self.config(menu=self.menubar)
# --------------------------------------------------------------------------------------------------------------
# ---------------------------------------------- KEYBOARD SHORCUTS ---------------------------------------------
# --------------------------------------------------------------------------------------------------------------
self.bind_all('<Control-q>', lambda event: self.quit_pydef())
self.protocol('WM_DELETE_WINDOW', self.quit_pydef)
self.bind('<Control-n>', lambda event: self.create_new_project())
self.bind('<Control-o>', lambda event: self.open_saved_project())
self.bind('<Control-s>', lambda event: self.save_project())
self.bind_all('<Shift-Control-a>',
lambda event: self.open_about_window())
self.bind_all('<Shift-Control-d>',
lambda event: self.open_user_guide())
self.bind_all('<Shift-Control-p>',
lambda event: self.open_parameters_window())
# --------------------------------------------------------------------------------------------------------------
# --------------------------------------------------- RIBBON ---------------------------------------------------
# --------------------------------------------------------------------------------------------------------------
self.ribbon_image = tk.PhotoImage(data=pydef_images.ribbon)
self.ribbon = tk.Label(self, image=self.ribbon_image)
self.ribbon.grid(row=0, column=0, columnspan=3)
# --------------------------------------------------------------------------------------------------------------
# --------------------------------------------------- BUTTONS --------------------------------------------------
# --------------------------------------------------------------------------------------------------------------
# Images
self.si_image = tk.PhotoImage(data=pydef_images.VASP_logo)
self.defects_image = tk.PhotoImage(data=pydef_images.defects)
self.defect_study_image = tk.PhotoImage(
data=pydef_images.Substitution_cell)
self.mat_study_image = tk.PhotoImage(
data=pydef_images.Vacancy_Substitution_cell)
self.diagram_image = tk.PhotoImage(data=pydef_images.chem_pot_diagram)
self.defect_conc = tk.PhotoImage(data=pydef_images.defect_conc)
# Buttons
self.cell_button = ttk.Button(self,
text='Import VASP\ncalculations',
command=self.open_cells_window,
style='my.TButton',
image=self.si_image,
padding=20,
compound='bottom')
self.defect_button = ttk.Button(self,
text='Defect labels',
command=self.open_defects_window,
style='my.TButton',
image=self.defects_image,
compound='bottom')
self.defect_study_button = ttk.Button(
self,
text='Defect Studies',
command=self.open_defect_studies_window,
style='my.TButton',
image=self.defect_study_image,
compound='bottom')
self.mat_study_button = ttk.Button(self,
text='Material studies',
command=self.show_message,
style='my.TButton',
image=self.mat_study_image,
padding=10,
compound='bottom')
self.chem_pot_button = ttk.Button(
self,
text='Chemical potential\ncalculation',
command=self.show_message,
style='my.TButton',
image=self.diagram_image,
padding=10,
compound='bottom')
self.defect_conc_button = ttk.Button(
self,
text='Defect concentration\ncalculation',
command=self.show_message,
style='my.TButton',
padding=10,
image=self.defect_conc,
compound='bottom')
self.cell_button.grid(row=1, column=0, padx=7, pady=7, sticky='nswe')
self.defect_button.grid(row=1, column=1, padx=7, pady=7, sticky='nswe')
self.defect_study_button.grid(row=1,
column=2,
padx=7,
pady=7,
sticky='nswe')
self.mat_study_button.grid(row=2,
column=0,
padx=7,
pady=7,
sticky='nswe')
self.chem_pot_button.grid(row=2,
column=1,
padx=7,
pady=7,
sticky='nswe')
self.defect_conc_button.grid(row=2,
column=2,
padx=7,
pady=7,
sticky='nswe')
self.mat_study_button.configure(state='disabled')
self.chem_pot_button.configure(state='disabled')
self.defect_conc_button.configure(state='disabled')
ukf.centre_window(self)
def __init__(self, parent, items, items_on, output_var, label_on,
label_off):
"""
:param parent: parent window
:param items: list of all items
:param items_on: list of items which are used
:param output_var: Tkinter StringVar
:param label_on: label for the list of used items
:param label_off: label for the list of non used items
"""
tk.Toplevel.__init__(self, parent)
self.title('Select items')
self.resizable(False, False)
self.bind('<Control-w>', lambda event: cancel())
self.parent = parent
self.icon = parent.icon
self.tk.call('wm', 'iconphoto', self._w, self.icon)
self.main_frame = ttk.Frame(self) # Main ttk frame
self.main_frame.pack(expand=True, fill='both')
# DOS type choice from previous window
items_off = list(set(items) - set(items_on))
# ------------------------------------------------- ITEMS ON ---------------------------------------------------
self.on_frame = ttk.LabelFrame(self.main_frame, text=label_on)
self.on_frame.grid(row=0, column=0)
self.list_on = tk.Listbox(self.on_frame, width=20)
self.yscrollbar_on = ttk.Scrollbar(self.on_frame, orient='vertical')
self.list_on.pack(side='left', fill='both', expand=True)
self.yscrollbar_on.pack(side='right', fill='y')
self.list_on.config(yscrollcommand=self.yscrollbar_on.set)
self.yscrollbar_on.config(command=self.list_on.yview)
[self.list_on.insert('end', f) for f in items_on]
# -------------------------------------------------- ITEMS OFF -------------------------------------------------
self.frame_off = ttk.LabelFrame(self.main_frame, text=label_off)
self.frame_off.grid(row=0, column=2)
self.list_off = tk.Listbox(
self.frame_off, width=20) # list containing element non plotted
self.yscrollbar_off = ttk.Scrollbar(self.frame_off, orient='vertical')
self.list_off.pack(side='left', fill='both', expand=True)
self.yscrollbar_off.pack(side='right', fill='y')
self.list_off.config(yscrollcommand=self.yscrollbar_off.set)
self.yscrollbar_off.config(command=self.list_off.yview)
[self.list_off.insert('end', f) for f in items_off]
# --------------------------------------------------- BUTTONS --------------------------------------------------
self.button_frame = ttk.Frame(self.main_frame)
self.button_frame.grid(row=0, column=1, padx=5)
def remove_selection():
""" Remove selected elements in the 'on' list and add them to the 'off' list """
selection = self.list_on.curselection()
if len(selection) != 0:
for selected in selection:
items_ids = self.list_on.get(selected)
self.list_off.insert(0, items_ids)
self.list_on.delete(selected)
def add_selection():
""" Add selected elements to the 'on' list and remove them from the 'off' list """
selection = self.list_off.curselection()
if len(selection) != 0:
for selected in selection:
items_ids = self.list_off.get(selected)
self.list_on.insert(0, items_ids)
self.list_off.delete(selected)
def add_all():
""" Add all items to the 'on' list and remove them from the 'off' list """
self.list_off.delete(0, 'end')
self.list_on.delete(0, 'end')
[self.list_on.insert(0, f) for f in items]
def remove_all():
""" Remove all items from the 'on' list and add them to the 'off' list """
self.list_on.delete(0, 'end')
self.list_off.delete(0, 'end')
[self.list_off.insert(0, f) for f in items]
ttk.Button(self.button_frame, text='>',
command=remove_selection).pack(side='top')
ttk.Button(self.button_frame, text='>>',
command=remove_all).pack(side='top')
ttk.Button(self.button_frame, text='<',
command=add_selection).pack(side='top')
ttk.Button(self.button_frame, text='<<',
command=add_all).pack(side='top')
def add_selected(event):
""" Add the selected item to the 'on' list and remove it from the 'off' list when "event" happens """
widget = event.widget
widget.curselection()
add_selection()
def remove_selected(event):
""" Add the selected item to the 'off' list and remove it from the 'on' list when "event" happens """
widget = event.widget
widget.curselection()
remove_selection()
self.list_on.bind(
'<Double-Button-1>',
remove_selected) # remove element when double-clicked
self.list_off.bind('<Double-Button-1>',
add_selected) # add item when double-clicked
# ------------------------------------------------ MAIN BUTTONS ------------------------------------------------
self.main_button_frame = ttk.Frame(self.main_frame)
self.main_button_frame.grid(row=1, column=0, columnspan=3)
def save():
""" Save the choice and close the window """
choice = list(self.list_on.get(0, 'end'))
if len(choice) == 0:
mb.showerror('Error', 'Select at least one item', parent=self)
return None
else:
output_var.set(','.join(choice))
print(output_var.get())
self.destroy()
def cancel():
""" Save the initial items on and close the window """
output_var.set(','.join(items_on))
self.destroy()
ttk.Button(self.main_button_frame, text='OK',
command=save).pack(side='left')
ttk.Button(self.main_button_frame, text='Cancel',
command=cancel).pack(side='right')
self.protocol('WM_DELETE_WINDOW', cancel)
ukf.centre_window(self)
def __init__(self, parent):
tk.Toplevel.__init__(self, parent)
self.title('Parameters')
self.bind('<Control-w>', lambda event: self.destroy())
self.project = parent.project
self.icon = parent.icon
self.tk.call('wm', 'iconphoto', self._w, self.icon)
self.grid_columnconfigure(0, weight=1)
self.grid_rowconfigure(0, weight=1)
self.main_frame = ttk.Frame(self) # Main ttk frame
self.main_frame.pack(expand=True, fill='both')
self.main_frame.grid_columnconfigure(0, weight=1, pad=20)
self.main_frame.grid_rowconfigure(0, weight=1, pad=5)
# --------------------------------------------- DEFAULT DIRECTORIES --------------------------------------------
self.dd_input_frame = ttk.Frame(
self.main_frame) # Frame for default directories input
self.dd_input_frame.grid(row=0, column=0, sticky='nswe')
self.dd_input_frame.grid_columnconfigure(1, weight=1)
def choose_vasp_dd():
""" Open a window to choose the default directory of the VASP data """
directory = fd.askdirectory(parent=self,
initialdir=self.project.dd_vasp)
if directory != '':
self.dd_vasp_var.set(directory)
def choose_pydef_dd():
""" Open a window to choose the default directory of the PyDEF data """
directory = fd.askdirectory(parent=self,
initialdir=self.project.dd_pydef)
if directory != '':
self.dd_pydef_var.set(directory)
# Labels
ttk.Button(self.dd_input_frame,
text='VASP data default directory',
command=choose_vasp_dd).grid(row=0,
column=0,
padx=5,
pady=3)
ttk.Button(self.dd_input_frame,
text='PyDEF data default directory',
command=choose_pydef_dd).grid(row=1,
column=0,
padx=5,
pady=3)
# Variables
self.dd_vasp_var = tk.StringVar() # default directory of the VASP data
self.dd_pydef_var = tk.StringVar(
) # default directory of the PyDEF saves
self.dd_vasp_var.set(
self.project.dd_vasp
) # default values are retrieved from the current project
self.dd_pydef_var.set(
self.project.dd_pydef
) # default values are retrieved from the current project
# Entry fields
ttk.Entry(self.dd_input_frame, textvariable=self.dd_vasp_var,
width=40).grid(row=0, column=1, sticky='we', padx=5, pady=3)
ttk.Entry(self.dd_input_frame,
textvariable=self.dd_pydef_var,
width=40).grid(row=1, column=1, sticky='we', padx=5, pady=3)
# --------------------------------------------------- BUTTONS --------------------------------------------------
self.button_frame = ttk.Frame(
self.main_frame) # Frame for the OK and Cancel buttons
self.button_frame.grid(row=1, column=0)
self.button_frame.grid_columnconfigure(0, weight=1)
def save_parameters():
""" Save the default directories as attributes of the project """
self.project.dd_vasp = self.dd_vasp_var.get()
self.project.dd_pydef = self.dd_pydef_var.get()
self.destroy()
ttk.Button(self.button_frame, text='OK',
command=save_parameters).pack(side='left', padx=5, pady=3)
ttk.Button(self.button_frame, text='Cancel',
command=self.destroy).pack(side='left', padx=5, pady=3)
ukf.centre_window(self)
def __init__(self, parent, defect):
tk.Toplevel.__init__(self, parent)
self.title(defect.ID)
self.resizable(False, False)
self.bind('<Control-w>', lambda event: self.destroy())
self.project = parent.project
self.parent = parent
self.main_frame = ttk.Frame(self)
self.main_frame.pack(expand=True, fill='both')
ttk.Label(self.main_frame,
text='Type: %s' % defect.defect_type).grid(row=0,
columnspan=2,
padx=5,
pady=3)
if defect.defect_type == 'Vacancy' or defect.defect_type == 'Interstitial':
if defect.defect_type == 'Vacancy':
textlabel = 'Atom removed'
else:
textlabel = 'Atom added'
self.atom_frame_label = ttk.Label(self,
text=textlabel,
font="-weight bold")
self.atom_frame = ttk.LabelFrame(self.main_frame,
labelwidget=self.atom_frame_label,
labelanchor='n')
self.atom_frame.grid(row=1, padx=5, pady=3)
ttk.Label(self.atom_frame,
text='Atom: %s' % defect.atom[0]).grid(row=0)
ttk.Label(self.atom_frame,
text='Chemical potential: %s eV' %
defect.chem_pot_input[0]).grid(row=1)
if defect.defect_type == 'Substitutional':
self.atom_frame1_label = ttk.Label(self,
text='Atom removed',
font="-weight bold")
self.atom_frame1 = ttk.LabelFrame(
self.main_frame,
labelwidget=self.atom_frame1_label,
labelanchor='n')
self.atom_frame1.grid(row=1, column=0, padx=5, pady=3)
ttk.Label(self.atom_frame1,
text='Atom: %s' % defect.atom[0]).grid(row=0)
ttk.Label(self.atom_frame1,
text='Chemical potential: %s eV' %
defect.chem_pot_input[0]).grid(row=1)
self.atom_frame2_label = ttk.Label(self,
text='Atom added',
font="-weight bold")
self.atom_frame2 = ttk.LabelFrame(
self.main_frame,
labelwidget=self.atom_frame2_label,
labelanchor='n')
self.atom_frame2.grid(row=1, column=1, padx=5, pady=3)
ttk.Label(self.atom_frame2,
text='Atom: %s' % defect.atom[1]).grid(row=0)
ttk.Label(self.atom_frame2,
text='Chemical potential: %s eV' %
defect.chem_pot_input[1]).grid(row=1)
ukf.centre_window(self)
def __init__(self, parent):
tk.Toplevel.__init__(self, parent)
self.title('Defect Label')
self.main_window = parent # PyDEF main window
self.parent = parent # parent window
self.project = parent.project # current project
self.icon = parent.icon
self.tk.call('wm', 'iconphoto', self._w, self.icon)
self.main_frame = ttk.Frame(self) # main ttk frame
self.main_frame.pack(expand=True, fill='both')
self.main_frame.grid_columnconfigure(0, weight=1)
self.main_frame.grid_rowconfigure(1, weight=1)
# --------------------------------------------------------------------------------------------------------------
# --------------------------------------------------------------------------------------------------------------
# ----------------------------------------------------- MENU ---------------------------------------------------
# --------------------------------------------------------------------------------------------------------------
# --------------------------------------------------------------------------------------------------------------
self.menubar = tk.Menu(self)
self.defects_menu = tk.Menu(self.menubar, tearoff=0)
self.defects_menu.add_command(label='Save defect label(s)...',
command=self.save_selected_defects,
accelerator='Ctrl+S')
self.defects_menu.add_command(label='Load defect label(s)...',
command=self.open_saved_defects,
accelerator='Ctrl+O')
self.menubar.add_cascade(label='File', menu=self.defects_menu)
self.help_menu = tk.Menu(self.menubar, tearoff=0)
self.help_menu.add_command(label='About',
command=self.parent.open_about_window,
accelerator='Shift+Ctrl+A')
self.help_menu.add_command(label='Documentation',
command=self.parent.open_user_guide,
accelerator='Shift+Ctrl+D')
self.help_menu.add_command(label='Parameters',
command=self.parent.open_parameters_window,
accelerator='Shift+Ctrl+P')
self.menubar.add_cascade(label='Help', menu=self.help_menu)
self.config(menu=self.menubar)
# --------------------------------------------------------------------------------------------------------------
# --------------------------------------------------------------------------------------------------------------
# --------------------------------------------- KEYBOARD SHORCUTS ----------------------------------------------
# --------------------------------------------------------------------------------------------------------------
# --------------------------------------------------------------------------------------------------------------
self.bind('<Control-s>', lambda event: self.save_selected_defects())
self.bind('<Control-o>', lambda event: self.open_saved_defects())
self.bind('<Control-w>',
lambda event: self.parent.close_defects_window())
# --------------------------------------------------------------------------------------------------------------
# --------------------------------------------------------------------------------------------------------------
# ------------------------------------------------- INPUT FRAME ------------------------------------------------
# --------------------------------------------------------------------------------------------------------------
# --------------------------------------------------------------------------------------------------------------
self.input_frame = ttk.Frame(self.main_frame)
self.input_frame.grid(row=0, column=0, sticky='nswe', padx=10, pady=3)
self.input_frame.grid_columnconfigure(0, weight=1)
# Labels
ttk.Label(self.input_frame, text='Name').grid(row=0,
column=0,
padx=5,
pady=3)
ttk.Label(self.input_frame, text='Defect type').grid(row=1,
column=0,
padx=5,
pady=3)
# Variables
self.defect_id_var = tk.StringVar()
self.defect_type_var = tk.StringVar()
self.defect_id_var.set('automatic')
# Inputs
self.id_entry = ttk.Entry(self.input_frame,
textvariable=self.defect_id_var)
self.id_entry.grid(row=0, column=1, sticky='we', padx=5, pady=3)
self.defect_type_ccb = ttk.Combobox(
self.input_frame,
values=['Vacancy', 'Interstitial', 'Substitutional'],
textvariable=self.defect_type_var,
state='readonly')
self.defect_type_ccb.grid(row=1, column=1, sticky='we', padx=5, pady=3)
self.defect_type_ccb.bind('<<ComboboxSelected>>',
lambda event: self.display_choices())
# --------------------------------------------------------------------------------------------------------------
# --------------------------------------------------------------------------------------------------------------
# ------------------------------------------------- DEFECTS LIST -----------------------------------------------
# --------------------------------------------------------------------------------------------------------------
# --------------------------------------------------------------------------------------------------------------
self.defects_list_frame = ttk.Frame(self.main_frame)
self.defects_list_frame.grid(row=1, column=0, sticky='nswe')
self.defects_list_frame.grid_rowconfigure(0, weight=1)
self.yscrollbar = ttk.Scrollbar(
self.defects_list_frame,
orient='vertical') # scrollbar for the y-axis
self.defects_list = tk.Listbox(self.defects_list_frame,
selectmode='extended',
width=40)
self.yscrollbar.pack(side='right', fill='y')
self.defects_list.pack(side='left', fill='both', expand=True)
self.yscrollbar.config(command=self.defects_list.yview)
self.defects_list.config(yscrollcommand=self.yscrollbar.set)
self.defects_list.insert(0, *self.project.Defects)
def open_defect_properties_window(event):
""" Open the plot properties window when 'event' happens """
selection = self.defects_list.curselection()
if len(selection) != 0:
defect_id = self.defects_list.get(selection[0])
Defect_Properties_Window(self, self.project.Defects[defect_id])
self.defects_list.bind('<Double-Button-1>',
open_defect_properties_window)
# --------------------------------------------------------------------------------------------------------------
# --------------------------------------------------------------------------------------------------------------
# ---------------------------------------------------- BUTTONS -------------------------------------------------
# --------------------------------------------------------------------------------------------------------------
# --------------------------------------------------------------------------------------------------------------
self.button_frame = ttk.Frame(self.input_frame)
self.button_frame.grid(row=3,
column=0,
columnspan=3,
sticky='nswe',
padx=5,
pady=3)
self.button_frame.grid_columnconfigure(0, weight=1)
self.button_frame.grid_columnconfigure(1, weight=1)
def create_defect():
""" Create a Defect object from the value in the fields and add it to the listbox below
if a Defect object with the same name was previously added, it is overwritten """
defect_type = self.defect_type_var.get()
if defect_type == '':
mb.showwarning('Attention',
'Select first a defect type',
parent=self)
return None
if hasattr(self, 'atoms_frame') is False:
mb.showwarning('Attention',
'You must import a VASP calculation first',
parent=self)
return None
defect_id = self.defect_id_var.get() # defect ID
if ',' in defect_id:
mb.showwarning(
'Attention',
'The name of a defect label can not contain a comma',
parent=self)
return None
if defect_type == 'Vacancy' or defect_type == 'Interstitial':
atom = self.atom1_var.get() # atom selected
try:
chem_pot = self.chem_pot1_var.get(
) # chemical potential set
except ValueError:
mb.showwarning('Attention',
'The chemical potential must be a number')
return None
if atom == '' or chem_pot == '': # create the Defect object if the field are not vacant
mb.showwarning('Attention',
'One of the field is missing',
parent=self)
return None
else:
defect = pd.Defect(defect_type, [atom], [chem_pot])
if defect_type == 'Substitutional':
atom1 = self.atom1_var.get()
atom2 = self.atom2_var.get()
try:
chem_pot1 = self.chem_pot1_var.get(
) # chemical potential set
except ValueError:
mb.showwarning('Attention',
'The chemical potential must be a number')
return None
try:
chem_pot2 = self.chem_pot2_var.get(
) # chemical potential set
except ValueError:
mb.showwarning('Attention',
'The chemical potential must be a number')
return None
if atom1 == '' or atom2 == '' or chem_pot1 == '' or chem_pot2 == '':
mb.showerror('Error',
'One of the field is missing',
parent=self)
return None
else:
defect = pd.Defect(defect_type, [atom1, atom2],
[chem_pot1, chem_pot2])
if defect_id != '' and defect_id != 'automatic':
defect.ID = defect_id
self.load_defect(defect)
def delete_defect():
""" Remove the selected defects from the list and from the dictionary """
selected = self.defects_list.curselection()
if len(selected) == 0:
mb.showwarning('Error',
'Select one defect label in the list first',
parent=self)
else:
defect_id = self.defects_list.get(
selected
) # get the ID of the selected defects in the listbox
self.defects_list.delete(
selected) # remove the defect form the listbox
self.project.Defects.pop(
defect_id) # remove the defect from the dictionary
print('Defect "%s" deleted' % defect_id)
ttk.Button(self.button_frame,
text='Create defect label',
command=create_defect).grid(row=0, column=0, padx=5, pady=3)
ttk.Button(self.button_frame,
text='Delete defect label',
command=delete_defect).grid(row=0, column=1, padx=5, pady=3)
ukf.centre_window(self)
