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# -*- coding: utf-8 -*-
from math import sqrt, pi, acos
import gtk
import numpy as np
from ase.data import chemical_symbols as symbols
from ase.data import atomic_names as names
from ase.gui.widgets import pack
from gettext import gettext as _
def formula(Z):
hist = {}
for z in Z:
if z in hist:
hist[z] += 1
else:
hist[z] = 1
text = ''
Z = sorted(hist.keys())
for z in Z:
text += symbols[z]
n = hist[z]
if n > 1:
text += '<sub>%d</sub>' % n
return text
class Status:
def __init__(self, vbox):
self.eventbox = gtk.EventBox()
self.label = gtk.Label()
self.eventbox.add(self.label)
self.label.show()
if gtk.pygtk_version < (2, 12):
self.set_tip(self.eventbox, _('Tip for status box ...'))
else:
self.eventbox.set_tooltip_text(_('Tip for status box ...'))
pack(vbox, self.eventbox)
self.ordered_indices = []
def status(self):
# use where here: XXX
indices = np.arange(self.images.natoms)[self.images.selected]
ordered_indices = self.images.selected_ordered
n = len(indices)
self.nselected = n
if n == 0:
self.label.set_text('')
return
Z = self.images.Z[indices]
R = self.R[indices]
if n == 1:
tag = self.images.T[self.frame, indices][0]
text = (u' #%d %s (%s): %.3f Å, %.3f Å, %.3f Å ' %
((indices[0], names[Z[0]], symbols[Z[0]]) + tuple(R[0])))
text += _(' tag=%(tag)s') % dict(tag=tag)
if self.images.M.any():
# TRANSLATORS: mom refers to magnetic moment
text += _(' mom={0:1.2f}'.format(
self.images.M[self.frame][indices][0]))
if self.images.q.any():
text += _(' q={0:1.2f}'.format(
self.images.q[self.frame][indices][0]))
elif n == 2:
D = R[0] - R[1]
d = sqrt(np.dot(D, D))
text = u' %s-%s: %.3f Å' % (symbols[Z[0]], symbols[Z[1]], d)
elif n == 3:
d = []
for c in range(3):
D = R[c] - R[(c + 1) % 3]
d.append(np.dot(D, D))
a = []
for c in range(3):
t1 = 0.5 * (d[c] + d[(c + 1) % 3] - d[(c + 2) % 3])
t2 = sqrt(d[c] * d[(c + 1) % 3])
try:
t3 = acos(t1 / t2)
except ValueError:
if t1 > 0:
t3 = 0
else:
t3 = pi
a.append(t3 * 180 / pi)
text = (u' %s-%s-%s: %.1f°, %.1f°, %.1f°' %
tuple([symbols[z] for z in Z] + a))
elif len(ordered_indices) == 4:
R = self.R[ordered_indices]
Z = self.images.Z[ordered_indices]
a = R[1]-R[0]
b = R[2]-R[1]
c = R[3]-R[2]
bxa = np.cross(b,a)
bxa /= np.sqrt(np.vdot(bxa,bxa))
cxb = np.cross(c,b)
cxb /= np.sqrt(np.vdot(cxb,cxb))
angle = np.vdot(bxa,cxb)
if angle < -1: angle = -1
if angle > 1: angle = 1
angle = np.arccos(angle)
if (np.vdot(bxa,c)) > 0: angle = 2*np.pi-angle
angle = angle*180.0/np.pi
text = (u'%s %s->%s->%s->%s: %.1f°'
% tuple([_('dihedral')] + [symbols[z] for z in Z]+[angle]))
else:
text = ' ' + formula(Z)
self.label.set_markup(text)
if __name__ == '__main__':
import os
os.system('python gui.py')
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