# -*- coding: utf-8 -*-
"""The graphical part of a DFTB+ Optimization node"""
import logging
import tkinter as tk
import tkinter.ttk as ttk
import dftbplus_step
import seamm_widgets as sw
logger = logging.getLogger(__name__)
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class TkOptimization(dftbplus_step.TkEnergy):
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+ optimization 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+ Optimization Step"):
"""Create the dialog!"""
self.logger.debug("Creating the dialog")
super().create_dialog(title=title)
# Create all the widgets
P = self.node.parameters
# Frame to isolate widgets
opt_frame = self["optimization frame"] = ttk.LabelFrame(
self["frame"],
borderwidth=4,
relief="sunken",
text="Optimization Parameters",
labelanchor="n",
padding=10,
)
for key in dftbplus_step.OptimizationParameters.parameters:
if key not in ("structure handling", "configuration name"):
self[key] = P[key].widget(opt_frame)
self["optimization method"].bind("<<ComboboxSelected>>", self.reset_dialog)
self["optimization method"].bind("<Return>", self.reset_dialog)
self["optimization method"].bind("<FocusOut>", self.reset_dialog)
# Create the structure-handling widgets
sframe = self["structure frame"] = ttk.LabelFrame(
self["frame"], text="Configuration Handling", labelanchor=tk.N
)
row = 0
widgets = []
for key in ("structure handling", "configuration name"):
self[key] = P[key].widget(sframe)
self[key].grid(row=row, column=0, sticky=tk.EW)
widgets.append(self[key])
row += 1
sw.align_labels(widgets, sticky=tk.E)
self.logger.debug("Finished creating the dialog")
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def reset_dialog(self, widget=None):
super().reset_dialog()
row = 1
self["optimization frame"].grid(row=row, column=1, sticky=tk.EW)
row += 1
self["structure frame"].grid(row=row, column=0, columnspan=2)
row += 1
# And the widgets in our frame
self.reset_optimization_frame()
return row
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def reset_optimization_frame(self):
"""Layout the optimization frame according to the current values."""
frame = self["optimization frame"]
for slave in frame.grid_slaves():
slave.grid_forget()
method = self["optimization method"].get()
widgets = []
widgets1 = []
row = 0
w = self["LatticeOpt"]
w.grid(row=row, column=0, columnspan=3, sticky=tk.W)
widgets.append(w)
row += 1
w = self["optimization method"]
w.grid(row=row, column=0, columnspan=3, sticky=tk.W)
widgets.append(w)
row += 1
if method == "Rational Function":
w = self["DiagLimit"]
w.grid(row=row, column=1, columnspan=1, sticky=tk.W)
widgets1.append(w)
row += 1
elif "LBFGS" in method:
w = self["Memory"]
w.grid(row=row, column=1, columnspan=1, sticky=tk.W)
widgets1.append(w)
row += 1
elif "FIRE" in method:
for widget in (
"StepSize",
"nMin",
"aPar",
"fInc",
"fDec",
"fAlpha",
):
w = self[widget]
w.grid(row=row, column=1, columnspan=1, sticky=tk.W)
widgets1.append(w)
row += 1
sw.align_labels(widgets1, sticky=tk.E)
for widget in (
"MaxForceComponent",
"MaxSteps",
):
w = self[widget]
w.grid(row=row, column=0, columnspan=3, sticky=tk.W)
widgets.append(w)
row += 1
sw.align_labels(widgets, sticky=tk.E)
frame.columnconfigure(0, minsize=50)
return row
