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"""
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.data import covalent_radii
from ase.data.colors import jmol_colors
from ase.utils import writer
@writer
def write_x3d(fd, atoms, format='X3D'):
"""Writes to html using X3DOM.
Args:
filename - str or file-like object, filename or output file object
atoms - Atoms object to be rendered
format - str, either 'X3DOM' for web-browser compatibility or 'X3D'
to be readable by Blender. `None` to detect format based on file
extension ('.html' -> 'X3DOM', '.x3d' -> 'X3D')"""
X3D(atoms).write(fd, datatype=format)
@writer
def write_html(fd, atoms):
"""Writes to html using X3DOM.
Args:
filename - str or file-like object, filename or output file object
atoms - Atoms object to be rendered"""
write_x3d(fd, atoms, format='X3DOM')
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, fileobj, datatype):
"""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'.
Args:
datatype - str, output format. 'X3D' or 'X3DOM'.
"""
# Write the header
w = WriteToFile(fileobj)
if datatype == 'X3DOM':
w(0, '<html>')
w(1, '<head>')
w(2, '<title>ASE atomic visualization</title>')
w(2, '<link rel="stylesheet" type="text/css"')
w(2, ' href="https://www.x3dom.org/x3dom/release/x3dom.css">')
w(2, '</link>')
w(2, '<script type="text/javascript"')
w(2, ' src="https://www.x3dom.org/x3dom/release/x3dom.js">')
w(2, '</script>')
w(1, '</head>')
w(1, '<body>')
w(2, '<X3D>')
elif datatype == 'X3D':
w(0, '<?xml version="1.0" encoding="UTF-8"?>')
w(0, '<!DOCTYPE X3D PUBLIC "ISO//Web3D//DTD X3D 3.2//EN" '
'"http://www.web3d.org/specifications/x3d-3.2.dtd">')
w(0, '<X3D profile="Interchange" version="3.2" '
'xmlns:xsd="http://www.w3.org/2001/XMLSchema-instance" '
'xsd:noNamespaceSchemaLocation='
'"http://www.web3d.org/specifications/x3d-3.2.xsd">')
else:
raise ValueError("datatype not supported: " + str(datatype))
w(3, '<Scene>')
for atom in self._atoms:
for indent, line in atom_lines(atom):
w(4 + indent, line)
w(3, '</Scene>')
if datatype == 'X3DOM':
w(2, '</X3D>')
w(1, '</body>')
w(0, '</html>')
elif datatype == 'X3D':
w(0, '</X3D>')
class WriteToFile:
"""Creates convenience function to write to a file."""
def __init__(self, fileobj):
self._f = fileobj
def __call__(self, indent, line):
text = ' ' * indent
print('%s%s\n' % (text, line), file=self._f)
def atom_lines(atom):
"""Generates a segment of X3D lines representing an atom."""
x, y, z = atom.position
lines = [(0, '<Transform translation="%.2f %.2f %.2f">' % (x, y, z))]
lines += [(1, '<Shape>')]
lines += [(2, '<Appearance>')]
color = tuple(jmol_colors[atom.number])
color = 'diffuseColor="%.3f %.3f %.3f"' % color
lines += [(3, '<Material %s specularColor="0.5 0.5 0.5">' % color)]
lines += [(3, '</Material>')]
lines += [(2, '</Appearance>')]
lines += [(2, '<Sphere radius="%.2f">' % covalent_radii[atom.number])]
lines += [(2, '</Sphere>')]
lines += [(1, '</Shape>')]
lines += [(0, '</Transform>')]
return lines
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