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from dataclasses import dataclass
from typing import Callable
import numpy as np
import ase.gui.ui as ui
from ase.gui.i18n import _
@dataclass
class Column:
name: str
displayname: str
widget_width: int
getvalue: Callable
setvalue: Callable
format_value: Callable = lambda obj: str(obj)
class AtomsEditor:
# We subscribe to gui.draw() calls in order to track changes,
# but we should have an actual "atoms changed" event instead.
def __init__(self, gui):
gui.obs.change_atoms.register(self.update_table_from_atoms)
win = ui.Window(_('Edit atoms'))
treeview = ui.ttk.Treeview(win.win, selectmode='extended')
edit_entry = ui.ttk.Entry(win.win)
edit_entry.pack(side='bottom', fill='x')
treeview.pack(side='left', fill='y')
bar = ui.ttk.Scrollbar(
win.win, orient='vertical', command=self.scroll_via_scrollbar
)
treeview.configure(yscrollcommand=self.scroll_via_treeview)
treeview.column('#0', width=40)
treeview.heading('#0', text=_('id'))
bar.pack(side='right', fill='y')
self.scrollbar = bar
def get_symbol(atoms, i):
return atoms.symbols[i]
def set_symbol(atoms, i, value):
from ase.data import atomic_numbers
if value not in atomic_numbers:
return # Display error?
atoms.symbols[i] = value
self.gui = gui
self.treeview = treeview
self._current_entry = None
columns = []
symbols_column = Column(
'symbol', _('symbol'), 60, get_symbol, set_symbol
)
columns.append(symbols_column)
class GetSetPos:
def __init__(self, c):
self.c = c
def set_position(self, atoms, i, value):
try:
value = float(value)
except ValueError:
return
atoms.positions[i, self.c] = value
def get_position(self, atoms, i):
return atoms.positions[i, self.c]
for c, axisname in enumerate('xyz'):
column = Column(
axisname,
axisname,
92,
GetSetPos(c).get_position,
GetSetPos(c).set_position,
format_value=lambda val: f'{val:.4f}',
)
columns.append(column)
self.columns = columns
treeview.bind('<Double-1>', self.doubleclick)
treeview.bind('<<TreeviewSelect>>', self.treeview_selection_changed)
self.define_columns_on_widget()
self.update_table_from_atoms()
self.edit_entry = edit_entry
def treeview_selection_changed(self, event):
selected_items = self.treeview.selection()
indices = [self.rownumber(item) for item in selected_items]
self.gui.set_selected_atoms(indices)
def scroll_via_scrollbar(self, *args, **kwargs):
self.leave_edit_mode()
return self.treeview.yview(*args, **kwargs)
def scroll_via_treeview(self, *args, **kwargs):
# Here it is important to leave edit mode since scrolling
# invalidates the widget location. Alternatively we could keep
# it open as long as we move it but that sounds like work
self.leave_edit_mode()
return self.scrollbar.set(*args, **kwargs)
def leave_edit_mode(self):
if self._current_entry is not None:
self._current_entry.destroy()
self._current_entry = None
self.treeview.focus_force()
@property
def atoms(self):
return self.gui.atoms
def update_table_from_atoms(self):
self.treeview.delete(*self.treeview.get_children())
for i in range(len(self.atoms)):
values = self.get_row_values(i)
self.treeview.insert(
'', 'end', text=i, values=values, iid=self.rowid(i)
)
mask = self.gui.images.selected[: len(self.atoms)]
selection = np.arange(len(self.atoms))[mask]
rowids = [self.rowid(index) for index in selection]
# Note: selection_set() does *not* fire an event, and therefore
# we do not need to worry about infinite recursion.
# However the event listening is wonky now because we need
# better GUI change listeners.
self.treeview.selection_set(*rowids)
def get_row_values(self, i):
return [
column.format_value(column.getvalue(self.atoms, i))
for column in self.columns
]
def define_columns_on_widget(self):
self.treeview['columns'] = [column.name for column in self.columns]
for column in self.columns:
self.treeview.heading(column.name, text=column.displayname)
self.treeview.column(
column.name,
width=column.widget_width,
anchor='e',
)
def rowid(self, rownumber: int) -> str:
return f'R{rownumber}'
def rownumber(self, rowid: str) -> int:
assert rowid.startswith('R'), repr(rowid)
return int(rowid[1:])
def set_value(self, column_no: int, row_no: int, value: object) -> None:
column = self.columns[column_no]
column.setvalue(self.atoms, row_no, value)
text = column.format_value(column.getvalue(self.atoms, row_no))
# The text that we set here is not what matters: It may be rounded.
# It was column.setvalue() which did the actual change.
self.treeview.set(self.rowid(row_no), column.name, value=text)
# (Maybe it is not always necessary to redraw everything.)
self.gui.set_frame()
def doubleclick(self, event):
row_id = self.treeview.identify_row(event.y)
column_id = self.treeview.identify_column(event.x)
if not row_id or not column_id:
return # clicked outside actual rows/columns
self.edit_field(row_id, column_id)
def edit_field(self, row_id, column_id):
assert column_id.startswith('#'), repr(column_id)
column_no = int(column_id[1:]) - 1
if column_no == -1:
return # This is the ID column.
row_no = self.rownumber(row_id)
assert 0 <= column_no < len(self.columns)
assert 0 <= row_no < len(self.atoms)
content = self.columns[column_no].getvalue(self.atoms, row_no)
assert self._current_entry is None
entry = ui.ttk.Entry(self.treeview)
entry.insert(0, content)
entry.focus_force()
entry.selection_range(0, 'end')
def apply_change(_event=None):
value = entry.get()
try:
self.set_value(column_no, row_no, value)
finally:
# Focus was given to the text field, now return it:
self.treeview.focus_force()
self.leave_edit_mode()
entry.bind('<FocusOut>', apply_change)
ui.bind_enter(entry, apply_change)
entry.bind('<Escape>', lambda *args: self.leave_edit_mode())
bbox = self.treeview.bbox(row_id, column_id)
if bbox: # (bbox is '' when testing without display)
x, y, width, height = bbox
entry.place(x=x, y=y, height=height)
self._current_entry = entry
return entry, apply_change
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