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 withconstants.elements
. To see all available keys useconstants.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.