1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
|
# creates: C2H4.png
from ase.build.molecule import molecule
from ase.io import write
from ase.io.pov import get_bondpairs, set_high_bondorder_pairs
C2H4 = molecule('C2H4')
r = [{'C': 0.4, 'H': 0.2}[at.symbol] for at in C2H4]
bondpairs = get_bondpairs(C2H4, radius=1.1)
high_bondorder_pairs = {}
# This defines offset, bond order, and bond_offset of the bond between 0 and 1
high_bondorder_pairs[(0, 1)] = ((0, 0, 0), 2, (0.17, 0.17, 0))
bondpairs = set_high_bondorder_pairs(bondpairs, high_bondorder_pairs)
renderer = write(
'C2H4.pov',
C2H4,
format='pov',
radii=r,
rotation='90y',
povray_settings=dict(canvas_width=200, bondatoms=bondpairs),
)
renderer.render()
|
