# -*- coding: utf-8 -*-
"""The graphical part of a Psi4 Accelerated Optimization node"""
import logging
import pprint
import tkinter as tk
import tkinter.ttk as ttk
import psi4_step
# import seamm
import seamm_widgets as sw
logger = logging.getLogger(__name__)
[docs]
class TkAcceleratedOptimization(psi4_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 Psi4 optimization step
Keyword arguments:
"""
self.results_widgets = []
# Set the logging level for this module if requested
# if 'psi4_tk_optimization_log_level' in self.options:
# my_logger.setLevel(self.options.psi4_tk_optimization_log_level)
# my_logger.critical(
# 'Set log level to {}'.format(
# self.options.psi4_tk_optimization_log_level
# )
# )
super().__init__(
tk_flowchart=tk_flowchart,
node=node,
canvas=canvas,
x=x,
y=y,
w=w,
h=h,
my_logger=my_logger,
)
[docs]
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)
[docs]
def create_dialog(self, title="Edit Psi4 Accelerated Optimization Step"):
"""Create the edit dialog!
This is reasonably complicated, so a bit of description
is in order. The superclass Energy creates the dialog
along with the calculation parameters in a 'calculation'
frame..
This method adds a second frame for controlling the optimizer.
The layout is handled in part by the Energy superclass, which
handles the calculation frame. Our part is handled by two
methods:
* reset_dialog does the general layout of the main frames.
* reset_optimization handles the layout of the optimization
section.
"""
logger.debug("TkAcceleratedOptimization.create_dialog")
# Let parent classes do their thing.
super().create_dialog(title=title)
# Shortcut for parameters
P = self.node.parameters
logger.debug("Parameters:\n{}".format(pprint.pformat(P.to_dict())))
# Frame to isolate widgets
opt_frame = self["optimization"] = ttk.LabelFrame(
self["frame"],
borderwidth=4,
relief="sunken",
text="Geometry Optimization",
labelanchor="n",
padding=10,
)
for key in psi4_step.AcceleratedOptimizationParameters.parameters:
self[key] = P[key].widget(opt_frame)
# and binding to change as needed
self["geometry convergence"].combobox.bind(
"<<ComboboxSelected>>", self.reset_optimization
)
self["geometry convergence"].combobox.bind("<Return>", self.reset_optimization)
self["geometry convergence"].combobox.bind(
"<FocusOut>", self.reset_optimization
)
# Top level needs to call reset_dialog
if self.node.calculation == "optimization":
self.reset_dialog()
[docs]
def reset_dialog(self, widget=None):
"""Layout the widgets, letting our parents go first."""
row = super().reset_dialog()
self["optimization"].grid(row=row, column=0)
row += 1
self.reset_optimization()
return row
[docs]
def reset_optimization(self, widget=None):
convergence = self["geometry convergence"].get()
frame = self["optimization"]
for slave in frame.grid_slaves():
slave.grid_forget()
widgets = []
# widgets2 = []
row = 0
self["optimization method"].grid(row=row, column=0, columnspan=2, sticky=tk.EW)
widgets.append(self["optimization method"])
row += 1
self["coordinates"].grid(row=row, column=0, columnspan=2, sticky=tk.EW)
widgets.append(self["coordinates"])
row += 1
self["max geometry steps"].grid(row=row, column=0, columnspan=2, sticky=tk.EW)
widgets.append(self["max geometry steps"])
row += 1
self["geometry convergence"].grid(row=row, column=0, columnspan=2, sticky=tk.EW)
widgets.append(self["geometry convergence"])
row += 1
if convergence == "Custom":
pass
self["recalc hessian"].grid(row=row, column=0, columnspan=2, sticky=tk.EW)
widgets.append(self["recalc hessian"])
row += 1
self["hessian update"].grid(row=row, column=0, columnspan=2, sticky=tk.EW)
widgets.append(self["hessian update"])
row += 1
sw.align_labels(widgets)
