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from ase.io.png import write_png
from ase.utils import basestring
def atoms2png(atoms, filename):
if atoms:
size = atoms.positions.ptp(0)
i = size.argmin()
rotation = ['-90y', '90x', ''][i]
size[i] = 0.0
scale = min(20, 20 / size.max() * 10.0)
else:
scale = 20
rotation = ''
write_png(filename, atoms, show_unit_cell=1,
rotation=rotation, scale=scale)
def dct2plot(dct, name, filename=None, show=True):
"""Create a plot from a dict.
Example::
d = {'a': [0, 1, 2],
'b': [1.2, 1.1, 1.0],
'abplot': {'title': 'Example',
'data': [{'x': 'a',
'y': 'b',
'label': 'label1',
'style': 'o-g'}],
'xlabel': 'blah-blah [eV]'}}
dct2plot(d, 'plot')
"""
import matplotlib.pyplot as plt
fig = plt.figure()
styles = ['k-', 'r-', 'g-', 'b-']
plot = dct[name]
lines = []
labels = []
for d in plot['data']:
x = d['x']
if isinstance(x, basestring):
x = dct[x]
y = d['y']
if isinstance(y, basestring):
y = dct[y]
style = d.get('style')
if not style:
style = styles.pop()
lines.append(plt.plot(x, y, style)[0])
labels.append(d['label'])
plt.legend(lines, labels)
if isinstance(plot['xlabel'], basestring):
plt.xlabel(plot['xlabel'])
else:
x, labels = plot['xlabel']
plt.xticks(x, labels)
plt.xlim(x[0], x[-1])
plt.ylabel(plot['ylabel'])
if 'ylim' in plot:
plt.ylim(*plot['ylim'])
plt.title(plot['title'])
try:
plt.tight_layout()
except AttributeError:
pass
if show:
plt.show()
if filename:
plt.savefig(filename)
plt.close(fig)
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