1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
|
from functools import partial
from ase.gui.i18n import _
import ase.gui.ui as ui
from ase.gui.widgets import Element
from ase.gui.utils import get_magmoms
class ModifyAtoms:
"""Presents a dialog box where the user is able to change the
atomic type, the magnetic moment and tags of the selected atoms.
"""
def __init__(self, gui):
self.gui = gui
selected = self.selection()
if not selected.any():
ui.error(_('No atoms selected!'))
return
win = ui.Window(_('Modify'))
element = Element(callback=self.set_element)
win.add(element)
win.add(ui.Button(_('Change element'),
partial(self.set_element, element)))
self.tag = ui.SpinBox(0, -1000, 1000, 1, self.set_tag)
win.add([_('Tag'), self.tag])
self.magmom = ui.SpinBox(0.0, -10, 10, 0.1, self.set_magmom)
win.add([_('Moment'), self.magmom])
atoms = self.gui.atoms
sym = atoms.symbols[selected]
if len(sym.species()) == 1:
element.symbol = sym[0]
tags = atoms.get_tags()[selected]
if tags.ptp() == 0:
self.tag.value = tags[0]
magmoms = get_magmoms(atoms)[selected]
if magmoms.round(2).ptp() == 0.0:
self.magmom.value = round(magmoms[0], 2)
def selection(self):
return self.gui.images.selected[:len(self.gui.atoms)]
def set_element(self, element):
self.gui.atoms.numbers[self.selection()] = element.Z
self.gui.draw()
def set_tag(self):
tags = self.gui.atoms.get_tags()
tags[self.selection()] = self.tag.value
self.gui.atoms.set_tags(tags)
self.gui.draw()
def set_magmom(self):
magmoms = get_magmoms(self.gui.atoms)
magmoms[self.selection()] = self.magmom.value
self.gui.atoms.set_initial_magnetic_moments(magmoms)
self.gui.draw()
|
