chemcoord.Cartesian.to_xyz

Cartesian.to_xyz(buf=None, sort_index=True, index=False, header=False, float_format=<built-in method format of str object>, overwrite=True)

Write xyz-file

Parameters:
  • buf (str, path object or file-like object) – File path or object, if None is provided the result is returned as a string.
  • sort_index (bool) – If sort_index is true, the Cartesian is sorted by the index before writing.
  • float_format (one-parameter function) – Formatter function to apply to column’s elements if they are floats. The result of this function must be a unicode string.
  • overwrite (bool) – May overwrite existing files.
Returns:

string (or unicode, depending on data and options)

Return type:

formatted