nlesc-nano / nano-CAT

A collection of tools for the analysis of nanocrystals.
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Added a short recipe for calculating and rescaling ligand charges #44

Closed BvB93 closed 4 years ago

BvB93 commented 4 years ago

Example:

>>> import pandas as pd 
>>> from scm.plams import Molecule 

>>> from CAT.recipes import get_lig_charge 

>>> ligand = Molecule(...) 
>>> ligand_anchor = int(...)  # 1-based index 
>>> core_anchor_charge = float(...) 

>>> charge_series: pd.Series = get_lig_charge( 
...     ligand, ligand_anchor, core_anchor_charge 
... ) 

>>> charge_series.sum() == core_anchor_charge 
True