add_data

Zmat.add_data(list_of_columns=None, inplace=False)

Adds a column with the requested data.

If you want to see for example the mass, the colormap used in

jmol and the block of the element, just use:

['mass', 'jmol_color', 'block']

The underlying pd.DataFrame can be accessed with

constants.elements.

To see all available keys use constants.elements.info().

The data comes from the module `mendeleev

<http://mendeleev.readthedocs.org/en/latest/>`_ written by Lukasz Mentel.

Please note that I added three columns to the mendeleev data:

['atomic_radius_cc', 'atomic_radius_gv', 'gv_color',
    'valency']

The atomic_radius_cc is used by default by this module

for determining bond lengths.

The three others are taken from the MOLCAS grid viewer written

by Valera Veryazov.

Parameters:

• list_of_columns (str) – You can pass also just one value. E.g. 'mass' is equivalent to ['mass']. If list_of_columns is None all available data is returned.
• inplace (bool) –

Returns:

Return type:

Cartesian