Source code for dftbplus_step.tk_dftbplus
# -*- coding: utf-8 -*-
"""The graphical part of a DFTB+ step"""
import seamm
[docs]
class TkDftbplus(seamm.TkNode):
"""
The graphical part of a DFTB+ step in a flowchart.
Parameters
----------
tk_flowchart : TkFlowchart = None
The flowchart that we belong to.
node : Node = None
The corresponding node of the non-graphical flowchart
canvas: tkCanvas = None
The Tk Canvas to draw on
dialog : Dialog
The Pmw dialog object
x : int = None
The x-coordinate of the center of the picture of the node
y : int = None
The y-coordinate of the center of the picture of the node
w : int = 200
The width in pixels of the picture of the node
h : int = 50
The height in pixels of the picture of the node
self[widget] : dict
A dictionary of tk widgets built using the information
contained in DFTB+_parameters.py
See Also
--------
Dftbplus, TkDftbplus,
DftbplusParameters,
"""
def __init__(
self,
tk_flowchart=None,
node=None,
namespace="org.molssi.seamm.dftbplus.tk",
canvas=None,
x=None,
y=None,
w=200,
h=50,
):
"""
Initialize a graphical node.
Parameters
----------
tk_flowchart: Tk_Flowchart
The graphical flowchart that we are in.
node: Node
The non-graphical node for this step.
namespace: str
The stevedore namespace for finding sub-nodes.
canvas: Canvas
The Tk canvas to draw on.
x: float
The x position of the nodes center on the canvas.
y: float
The y position of the nodes cetner on the canvas.
w: float
The nodes graphical width, in pixels.
h: float
The nodes graphical height, in pixels.
Returns
-------
None
"""
self.namespace = namespace
self.dialog = None
super().__init__(
tk_flowchart=tk_flowchart, node=node, canvas=canvas, x=x, y=y, w=w, h=h
)
self.create_dialog()
[docs]
def create_dialog(self):
"""
Create the dialog. A set of widgets will be chosen by default
based on what is specified in the DFTB+_parameters
module.
Parameters
----------
None
Returns
-------
None
See Also
--------
TkDftbplus.reset_dialog
"""
frame = super().create_dialog(title="DFTB+")
# make it large!
screen_w = self.dialog.winfo_screenwidth()
screen_h = self.dialog.winfo_screenheight()
w = int(0.9 * screen_w)
h = int(0.8 * screen_h)
x = int(0.05 * screen_w / 2)
y = int(0.1 * screen_h / 2)
self.dialog.geometry("{}x{}+{}+{}".format(w, h, x, y))
self.tk_subflowchart = seamm.TkFlowchart(
master=frame, flowchart=self.node.subflowchart, namespace=self.namespace
)
self.tk_subflowchart.draw()
[docs]
def right_click(self, event):
"""
Handles the right click event on the node.
Parameters
----------
event : Tk Event
Returns
-------
None
See Also
--------
TkDftbplus.edit
"""
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 edit(self):
"""Present a dialog for editing the DFTB+ input
Parameters
----------
None
Returns
-------
None
See Also
--------
TkDftbplus.right_click
"""
if self.dialog is None:
self.create_dialog()
self.dialog.activate(geometry="centerscreenfirst")
[docs]
def handle_dialog(self, result):
"""Handle the closing of the edit dialog
What to do depends on the button used to close the dialog. If
the user closes it by clicking the 'x' of the dialog window,
None is returned, which we take as equivalent to cancel.
Parameters
----------
result : None or str
The value of this variable depends on what the button
the user clicked.
Returns
-------
None
"""
if result is None or result == "Cancel":
self.dialog.deactivate(result)
return
if result == "Help":
# display help!!!
return
if result != "OK":
self.dialog.deactivate(result)
raise RuntimeError("Don't recognize dialog result '{}'".format(result))
self.dialog.deactivate(result)
[docs]
def update_flowchart(self, tk_flowchart=None, flowchart=None):
"""Update the nongraphical flowchart.
This is only used in nodes that contain sub-flowcharts
What to do depends on the button used to close the dialog. If
the user closes it by clicking the 'x' of the dialog window,
None is returned, which we take as equivalent to cancel.
Parameters
----------
tk_flowchart : seamm.tk_Flowchart
A graphical representation of the SEAMM Flowchart
flowchart : seamm.Flowchart
A non-graphical representation of the SEAMM Flowchart
Returns
-------
None
"""
super().update_flowchart(
flowchart=self.node.subflowchart, tk_flowchart=self.tk_subflowchart
)
[docs]
def from_flowchart(self, tk_flowchart=None, flowchart=None):
"""Recreate the graphics from the non-graphical flowchart.
This is only used in nodes that contain sub-flowcharts.
Parameters
----------
tk_flowchart : seamm.tk_Flowchart
A graphical representation of the SEAMM Flowchart
flowchart : seamm.Flowchart
A non-graphical representation of the SEAMM Flowchart
Returns
-------
None
"""
super().from_flowchart(
flowchart=self.node.subflowchart, tk_flowchart=self.tk_subflowchart
)
[docs]
def handle_help(self):
"""Shows the help to the user when click on help button.
Parameters
----------
None
Returns
-------
None
"""
print("Help not implemented yet for DFTB+!")
