"""
Output support for X3D and X3DOM file types.
See http://www.web3d.org/x3d/specifications/
X3DOM outputs to html pages that should display 3-d manipulatable atoms in
modern web browsers.
"""
from ase.parallel import paropen
from ase.data import covalent_radii
from ase.data.colors import jmol_colors
def write_x3d(filename, atoms):
"""Writes to html using X3DOM."""
X3D(atoms).write(filename)
write_html = write_x3d
class X3D:
"""Class to write either X3D (readable by open-source rendering
programs such as Blender) or X3DOM html, readable by modern web
browsers.
"""
def __init__(self, atoms):
self._atoms = atoms
def write(self, filename):
"""Writes output to either an 'X3D' or an 'X3DOM' file, based on
the extension. For X3D, filename should end in '.x3d'. For X3DOM,
filename should end in '.html'."""
if filename.endswith('.x3d'):
datatype = 'X3D'
elif filename.endswith('.html'):
datatype = 'X3DOM'
else:
raise ValueError("filename must end in '.x3d' or '.html'.")
w = WriteToFile(filename, 'w')
if datatype == 'X3DOM':
w(0, '')
w(1, '')
w(2, 'ASE atomic visualization')
w(2, '')
w(2, '')
w(2, '')
w(1, '')
w(1, '')
w(2, '')
elif datatype == 'X3D':
w(0, '')
w(0, '')
w(0, '')
w(3, '')
for atom in self._atoms:
for indent, line in atom_lines(atom):
w(4 + indent, line)
w(3, '')
if datatype == 'X3DOM':
w(2, '')
w(1, '')
w(0, '')
elif datatype == 'X3D':
w(0, '')
class WriteToFile:
"""Creates convenience function to write to a file."""
def __init__(self, filename, mode='w'):
self._f = paropen(filename, mode)
def __call__(self, indent, line):
text = ' ' * indent
self._f.write(text + line + '\n')
def close(self):
self._f.close()
def atom_lines(atom):
"""Generates a segment of X3D lines representing an atom."""
x, y, z = atom.position
lines = [(0, '' % (x, y, z))]
lines += [(1, '')]
lines += [(2, '')]
color = tuple(jmol_colors[atom.number])
color = 'diffuseColor="%.3f %.3f %.3f"' % color
lines += [(3, '' % color)]
lines += [(3, '')]
lines += [(2, '')]
lines += [(2, '' % covalent_radii[atom.number])]
lines += [(2, '')]
lines += [(1, '')]
lines += [(0, '')]
return lines