polymerist.mdtools.openfftools.partialcharge.rescharge.redistribution
=====================================================================

.. py:module:: polymerist.mdtools.openfftools.partialcharge.rescharge.redistribution

.. autoapi-nested-parse::

   Strategies for redistribution excess partial charge among residues



Classes
-------

.. autoapisummary::

   polymerist.mdtools.openfftools.partialcharge.rescharge.redistribution.ChargeRedistributionStrategy
   polymerist.mdtools.openfftools.partialcharge.rescharge.redistribution.UniformDistributionStrategy


Module Contents
---------------

.. py:class:: ChargeRedistributionStrategy

   Bases: :py:obj:`abc.ABC`


   Interface for defining how any excess charge should be distributed within residues to ensure a given overall net charge


   .. py:attribute:: desired_net_charge
      :type:  float
      :value: 0.0



   .. py:method:: redistributed_charges(base_charges: polymerist.mdtools.openfftools.partialcharge.rescharge.rctypes.ChargeMap, fragment: rdkit.Chem.Mol) -> polymerist.mdtools.openfftools.partialcharge.rescharge.rctypes.ChargeMap

      Take a map of base charges and a structural fragment for a residue and a desired net charge (typically neutral, i.e. 0)
      and return a new charge map with the excess/deficit charge distributed in such a way as to make the residue have the desired net charge



.. py:class:: UniformDistributionStrategy

   Bases: :py:obj:`ChargeRedistributionStrategy`


   Simplest possible strategy, distribute any excess charge in a residue according to a uniform distribution (spread evenly)