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)
. Usingchange_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