sknano.io.XYZWriter.write

classmethod XYZWriter.write(fname=None, outpath=None, fpath=None, structure=None, atoms=None, comment_line=None, **kwargs)

Write structure data to file.

Parameters:

fname : str, optional

Output file name.

outpath : str, optional

Output file path.

fpath : str, optional

Full path (directory path + file name) to output data file.

atoms : Atoms

An Atoms instance.

comment_line : str, optional

A string written to the first line of xyz file. If None, then it is set to the full path of the output xyz file.