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