# -*- coding: utf-8 -*-
"""The graphical part of a DFTB+ Energy node"""
import logging
import tkinter as tk
import tkinter.ttk as ttk
import dftbplus_step
import seamm
import seamm_widgets as sw
logger = logging.getLogger(__name__)
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class TkEnergy(seamm.TkNode):
def __init__(
self,
tk_flowchart=None,
node=None,
canvas=None,
x=120,
y=20,
w=200,
h=50,
my_logger=logger,
):
"""Initialize the graphical Tk DFTB+ Energy step
Keyword arguments:
"""
self.results_widgets = []
super().__init__(
tk_flowchart=tk_flowchart,
node=node,
canvas=canvas,
x=x,
y=y,
w=w,
h=h,
my_logger=my_logger,
)
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def right_click(self, event):
"""Probably need to add our dialog..."""
super().right_click(event)
self.popup_menu.add_command(label="Edit..", command=self.edit)
self.popup_menu.tk_popup(event.x_root, event.y_root, 0)
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def create_dialog(self, title="Edit DFTB+ Energy Step"):
"""Create the dialog!"""
self.logger.debug("Creating the dialog")
super().create_dialog(title=title, widget="notebook", results_tab=True)
# Create all the widgets
P = self.node.parameters
# Just write input
self["input only"] = P["input only"].widget(self["frame"])
# Frame to isolate widgets
e_frame = self["energy frame"] = ttk.LabelFrame(
self["frame"],
borderwidth=4,
relief="sunken",
text="Hamiltonian Parameters",
labelanchor="n",
padding=10,
)
for key in dftbplus_step.EnergyParameters.parameters:
if key not in ("results", "extra keywords", "create tables", "input only"):
self[key] = P[key].widget(e_frame)
# Set the callbacks for changes
for widget in ("SCC", "HCorrection", "k-grid method"):
w = self[widget]
w.combobox.bind("<<ComboboxSelected>>", self.reset_energy_frame)
w.combobox.bind("<Return>", self.reset_energy_frame)
w.combobox.bind("<FocusOut>", self.reset_energy_frame)
# A tab for output -- orbitals, etc.
notebook = self["notebook"]
self["output frame"] = oframe = ttk.Frame(notebook)
notebook.insert(self["results frame"], oframe, text="Output", sticky="new")
# Frame to isolate widgets
p_frame = self["plot frame"] = ttk.LabelFrame(
self["output frame"],
borderwidth=4,
relief="sunken",
text="Plots",
labelanchor="n",
padding=10,
)
for key in dftbplus_step.EnergyParameters.output:
self[key] = P[key].widget(p_frame)
# Set the callbacks for changes
for widget in ("orbitals",):
w = self[widget]
w.combobox.bind("<<ComboboxSelected>>", self.reset_plotting)
w.combobox.bind("<Return>", self.reset_plotting)
w.combobox.bind("<FocusOut>", self.reset_plotting)
p_frame.grid(row=0, column=0, sticky="new")
oframe.columnconfigure(0, weight=1)
self.reset_plotting()
self.setup_results()
self.logger.debug("Finished creating the dialog")
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def reset_dialog(self, widget=None):
frame = self["frame"]
for slave in frame.grid_slaves():
slave.grid_forget()
row = 0
# Whether to just write input
self["input only"].grid(row=row, column=0, sticky=tk.W)
row += 1
# Put in the energy frame
self["energy frame"].grid(row=row, column=0, sticky=tk.N)
row += 1
# and the widgets in it
self.reset_energy_frame()
return row
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def reset_energy_frame(self, widget=None):
frame = self["energy frame"]
for slave in frame.grid_slaves():
slave.grid_forget()
scc = self["SCC"].get() == "Yes"
widgets = []
widgets1 = []
widgets2 = []
row = 0
self["SpinPolarisation"].grid(row=row, column=0, columnspan=3, sticky=tk.EW)
widgets.append(self["SpinPolarisation"])
row += 1
self["primitive cell"].grid(row=row, column=0, columnspan=3, sticky=tk.EW)
widgets.append(self["primitive cell"])
row += 1
self["SCC"].grid(row=row, column=0, columnspan=3, sticky=tk.EW)
widgets.append(self["SCC"])
row += 1
if scc:
for widget in ("SCCTolerance", "MaxSCCIterations", "ConvergentSccOnly"):
self[widget].grid(row=row, column=1, columnspan=2, sticky=tk.EW)
widgets1.append(self[widget])
row += 1
for widget in ("ThirdOrder", "HCorrection"):
self[widget].grid(row=row, column=1, columnspan=2, sticky=tk.EW)
widgets1.append(self[widget])
row += 1
hcorrection = self["HCorrection"].get()
if hcorrection == "Damping":
self["Damping Exponent"].grid(row=row, column=2, sticky=tk.EW)
widgets2.append(self["Damping Exponent"])
row += 1
for widget in ("Filling",):
self[widget].grid(row=row, column=1, columnspan=2, sticky=tk.EW)
widgets1.append(self[widget])
row += 1
self["Filling Temperature"].grid(row=row, column=2, sticky=tk.EW)
widgets2.append(self["Filling Temperature"])
row += 1
# The Brillouin zone integration grid
kmethod = self["k-grid method"].get()
self["k-grid method"].grid(row=row, column=0, columnspan=3, sticky=tk.EW)
widgets.append(self["k-grid method"])
row += 1
if kmethod == "grid spacing":
self["k-spacing"].grid(row=row, column=1, columnspan=2, sticky=tk.EW)
widgets1.append(self["k-spacing"])
row += 1
elif kmethod == "supercell folding":
self["na"].grid(row=row, column=1, columnspan=2, sticky=tk.EW)
widgets1.append(self["na"])
row += 1
self["nb"].grid(row=row, column=1, columnspan=2, sticky=tk.EW)
widgets1.append(self["nb"])
row += 1
self["nc"].grid(row=row, column=1, columnspan=2, sticky=tk.EW)
widgets1.append(self["nc"])
row += 1
sw.align_labels(widgets, sticky=tk.E)
sw.align_labels(widgets1, sticky=tk.E)
sw.align_labels(widgets2, sticky=tk.E)
frame.columnconfigure(0, minsize=40)
frame.columnconfigure(1, minsize=200)
return row
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def reset_plotting(self, widget=None):
frame = self["plot frame"]
for slave in frame.grid_slaves():
slave.grid_forget()
plot_orbitals = self["orbitals"].get() == "yes"
widgets = []
row = 0
for key in (
"total density",
"total spin density",
"difference density",
"orbitals",
):
self[key].grid(row=row, column=0, columnspan=4, sticky=tk.EW)
widgets.append(self[key])
row += 1
if plot_orbitals:
key = "selected orbitals"
self[key].grid(row=row, column=1, columnspan=4, sticky=tk.EW)
row += 1
key = "selected k-points"
self[key].grid(row=row, column=1, columnspan=4, sticky=tk.EW)
row += 1
key = "region"
self[key].grid(row=row, column=0, columnspan=4, sticky=tk.EW)
widgets.append(self[key])
row += 1
key = "nx"
self[key].grid(row=row, column=0, columnspan=2, sticky=tk.EW)
widgets.append(self[key])
self["ny"].grid(row=row, column=2, sticky=tk.EW)
self["nz"].grid(row=row, column=3, sticky=tk.EW)
sw.align_labels(widgets, sticky=tk.E)
frame.columnconfigure(0, minsize=10)
frame.columnconfigure(4, weight=1)
return row
