def reset_dialog(self, widget=None):
"""Layout the widgets in the main frame
We'll let 'TkEnergy' layout the initial set of widgets,
then add the extra widgets for controlling optimization
"""
row = super().reset_dialog()
convergence = self['convergence'].get()
method = self['method'].get()
widgets = []
widgets_2 = []
self['method'].grid(row=row, column=0, columnspan=2, sticky=tk.EW)
widgets.append(self['method'])
row += 1
self['cycles'].grid(row=row, column=1, sticky=tk.EW)
widgets_2.append(self['cycles'])
row += 1
if convergence not in ('normal', 'precise', 'relative'):
self['gnorm'].grid(row=row, column=1, sticky=tk.EW)
widgets_2.append(self['gnorm'])
row += 1
if method[0:2] == 'EF' or method[0] == '$':
self['recalc'].grid(row=row, column=1, sticky=tk.EW)
widgets_2.append(self['recalc'])
row += 1
self['dmax'].grid(row=row, column=1, sticky=tk.EW)
widgets_2.append(self['dmax'])
row += 1
sw.align_labels(widgets)
sw.align_labels(widgets_2)
return row
def reset_dialog(self, widget=None):
"""Layout the widgets in the dialog
This initial function simply lays them out row by rows with
aligned labels. You may wish a more complicated layout that
is controlled by values of some of the control parameters.
"""
# Remove any widgets previously packed
frame = self["frame"]
for slave in frame.grid_slaves():
slave.grid_forget()
# What type of file?
extension = ""
filename = self["file"].get().strip()
file_type = self["file type"].get()
if self.is_expr(filename) or self.is_expr(file_type):
extension = "all"
else:
if file_type != "from extension":
extension = file_type.split()[0]
else:
if filename != "":
path = PurePath(filename)
extension = path.suffix
if extension == ".gz":
extension = path.stem.suffix
# Get the metadata for the format
metadata = get_format_metadata(extension)
# and put the correct ones back in.
row = 0
widgets = []
for item in ("file", "file type"):
self[item].grid(row=row, column=0, columnspan=2, sticky=tk.EW)
widgets.append(self[item])
row += 1
sw.align_labels(widgets)
items = []
if extension == "all" or not metadata["single_structure"]:
items.append("structures")
items.append("remove hydrogens")
if len(items) > 0:
widgets = []
for item in items:
self[item].grid(row=row, column=1, sticky=tk.EW)
widgets.append(self[item])
row += 1
sw.align_labels(widgets)
# Set the widths and expansion
frame.columnconfigure(0, minsize=50)
frame.columnconfigure(1, weight=1)
def reset_dialog(self, widget=None):
"""Layout the widgets in the main frame
We'll let 'TkEnergy' layout the initial set of widgets,
then add the extra widgets for controlling optimization
"""
row = super().reset_dialog()
widgets = []
for key in ('trans', 'let'):
self[key].grid(row=row, column=0, columnspan=2, sticky=tk.EW)
widgets.append(self[key])
row += 1
sw.align_labels(widgets)
return row
def reset_dialog(self, widget=None):
"""Layout the widgets in the dialog.
The widgets are chosen by default from the information in
System_parameter.
This function simply lays them out row by row with
aligned labels. You may wish a more complicated layout that
is controlled by values of some of the control parameters.
If so, edit or override this method
Parameters
----------
widget : Tk Widget = None
Returns
-------
None
See Also
--------
TkSystem.create_dialog
"""
# Remove any widgets previously packed
frame = self['frame']
for slave in frame.grid_slaves():
slave.grid_forget()
# Shortcut for parameters
P = self.node.parameters
# keep track of the row in a variable, so that the layout is flexible
# if e.g. rows are skipped to control such as 'method' here
row = 0
widgets = []
for key in P:
self[key].grid(row=row, column=0, sticky=tk.EW)
widgets.append(self[key])
row += 1
# Align the labels
sw.align_labels(widgets)
def reset_dialog(self, widget=None):
convergence = self['convergence'].get()
frame = self['frame']
for slave in frame.grid_slaves():
slave.grid_forget()
widgets = []
row = 0
self['structure'].grid(row=row, column=0, columnspan=2, sticky=tk.EW)
widgets.append(self['structure'])
row += 1
self['hamiltonian'].grid(row=row, column=0, columnspan=2, sticky=tk.EW)
widgets.append(self['hamiltonian'])
row += 1
self['convergence'].grid(row=row, column=0, columnspan=2, sticky=tk.EW)
widgets.append(self['convergence'])
row += 1
sw.align_labels(widgets)
if convergence == 'relative':
self['relative'].grid(row=row, column=1, sticky=tk.W)
row += 1
elif convergence == 'absolute':
self['absolute'].grid(row=row, column=1, sticky=tk.W)
row += 1
elif convergence not in ('normal', 'precise'):
# variable ... so put in all possibilities
self['relative'].grid(row=row, column=1, sticky=tk.W)
row += 1
self['absolute'].grid(row=row, column=1, sticky=tk.W)
row += 1
sw.align_labels((self['relative'], self['absolute']))
frame.columnconfigure(0, minsize=30)
return row
def reset_dialog(self, widget=None):
"""Layout the widgets in the dialog.
The widgets are chosen by default from the information in
Set Cell_parameter.
This function simply lays them out row by row with
aligned labels. You may wish a more complicated layout that
is controlled by values of some of the control parameters.
If so, edit or override this method
Parameters
----------
widget : Tk Widget = None
Returns
-------
None
See Also
--------
TkSetCell.create_dialog
"""
# Remove any widgets previously packed
frame = self['frame']
for slave in frame.grid_slaves():
slave.grid_forget()
method = self['method'].get()
# keep track of the row in a variable, so that the layout is flexible
# if e.g. rows are skipped to control such as 'method' here
row = 0
widgets = []
self['method'].grid(row=row, column=0, columnspan=2, sticky=tk.W)
row += 1
if method == 'density':
self['density'].grid(row=row, column=1, sticky=tk.EW)
widgets.append(self['density'])
row += 1
elif method == 'volume':
self['volume'].grid(row=row, column=1, sticky=tk.EW)
widgets.append(self['volume'])
row += 1
elif method == 'cell parameters':
for parameter in ('a', 'b', 'c', 'alpha', 'beta', 'gamma'):
self[parameter].grid(row=row, column=1, sticky=tk.EW)
widgets.append(self[parameter])
row += 1
elif method == 'uniform contraction/expansion':
self['expansion'].grid(row=row, column=1, sticky=tk.EW)
widgets.append(self['expansion'])
row += 1
else:
raise RuntimeError(f"Don't recognize method '{method}'!")
# Align the labels
sw.align_labels(widgets)
# Offset the columns
self['frame'].grid_columnconfigure(0, minsize=50)
self['frame'].grid_columnconfigure(1, weight=1)
def reset_dialog(self, widget=None):
solvent = self['solvent'].get()
method = self['method'].get()
submethod = self['submethod'].get()
logger.debug('reset_dialog: {}'.format(solvent))
frame = self['frame']
for slave in frame.grid_slaves():
slave.grid_forget()
row = 0
self['solvent'].grid(row=row, column=0, columnspan=2, sticky=tk.W)
row += 1
if solvent == 'water' or solvent[0] == '$':
self['water_model'].grid(row=row, column=1, sticky=tk.W)
row += 1
self['method'].grid(row=row, column=0, columnspan=2, sticky=tk.EW)
if method == "within a sphere of solvent":
raise NotImplementedError(
'Solvating with a sphere not implemented yet!')
else:
self['submethod'].grid(row=row, column=3, sticky=tk.W)
if submethod == (
"fixing the volume and adding a given number of molecules"
):
row += 1
self['number of molecules'].grid(row=row,
column=1,
sticky=tk.EW)
elif submethod == "fixing the volume and filling to a density":
row += 1
self['density'].grid(row=row,
column=1,
columnspan=2,
sticky=tk.EW)
elif submethod == (
"with the density and number of molecules of solvent"):
row += 1
self['density'].grid(row=row,
column=1,
columnspan=3,
sticky=tk.W)
row += 1
self['number of molecules'].grid(row=row,
column=1,
columnspan=3,
sticky=tk.W)
sw.align_labels([self['density'], self['number of molecules']])
elif submethod == (
"with the density and approximate number of atoms of "
"solvent"):
row += 1
self['density'].grid(row=row, column=1, sticky=tk.EW)
row += 1
self['approximate number of atoms'].grid(row=row,
column=1,
sticky=tk.EW)
sw.align_labels(
[self['density'], self['approximate number of atoms']])
row += 1
frame.columnconfigure(0, minsize=60)