chemcoord.Zmat.to_zmat

Zmat.to_zmat(buf=None, upper_triangle=True, implicit_index=True, float_format=<built-in method format of str object>, overwrite=True, header=False)

Write zmat-file

Parameters:
  • buf (str) – StringIO-like, optional buffer to write to
  • implicit_index (bool) – If implicit_index is set, the zmat indexing is changed to range(1, len(self) + 1). Using change_numbering() Besides the index is omitted while writing which means, that the index is given implicitly by the row number.
  • 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