def export(self, filename, visu=None):
"""
Export the crystalline structure on file filename.
Args:
filename: String specifying the file path and the file format.
The format is defined by the file extension. filename="prefix.xsf", for example,
will produce a file in XSF format. An *empty* prefix, e.g. ".xsf" makes the code use a temporary file.
visu: `Visualizer` subclass. By default, this method returns the first available
visualizer that supports the given file format. If visu is not None, an
instance of visu is returned. See :class:`Visualizer` for the list of applications and formats supported.
Returns: Instance of :class:`Visualizer`
"""
if "." not in filename:
raise ValueError("Cannot detect extension in filename %s: " %
filename)
tokens = filename.strip().split(".")
ext = tokens[-1]
if not tokens[0]:
# filename == ".ext" ==> Create temporary file.
import tempfile
filename = tempfile.mkstemp(suffix="." + ext, text=True)[1]
with open(filename, mode="w") as fh:
if ext == "xsf":
# xcrysden
xsf.xsf_write_structure(fh, structures=[self])
else:
raise Visualizer.Error("extension %s is not supported." % ext)
if visu is None:
return Visualizer.from_file(filename)
else:
return visu(filename)
