chemcoord.Zmat.add_data

Zmat.add_data(new_cols=None)

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 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:

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

Returns:

Return type:

Cartesian