polymerist.mdtools.openfftools.partialcharge.rescharge.calculation
==================================================================

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

.. autoapi-nested-parse::

   Utilities for generating, storing, and applying partial charges to OpenFF Molecules



Attributes
----------

.. autoapisummary::

   polymerist.mdtools.openfftools.partialcharge.rescharge.calculation.LOGGER


Classes
-------

.. autoapisummary::

   polymerist.mdtools.openfftools.partialcharge.rescharge.calculation.Accumulator


Functions
---------

.. autoapisummary::

   polymerist.mdtools.openfftools.partialcharge.rescharge.calculation.find_repr_residues
   polymerist.mdtools.openfftools.partialcharge.rescharge.calculation.compute_residue_charges
   polymerist.mdtools.openfftools.partialcharge.rescharge.calculation.apply_residue_charges


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

.. py:data:: LOGGER

.. py:class:: Accumulator

   Compact container for accumulating averages


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



   .. py:attribute:: count
      :type:  int
      :value: 0



   .. py:property:: average
      :type: float



.. py:function:: find_repr_residues(offmol: openff.toolkit.topology.molecule.Molecule) -> dict[str, int]

   Determine names and smallest residue numbers of all unique residues in charged molecule
   Used as representatives for generating labelled SMARTS strings


.. py:function:: compute_residue_charges(cmol: openff.toolkit.topology.molecule.Molecule, monomer_group: polymerist.polymers.monomers.repr.MonomerGroup, cds: Optional[polymerist.mdtools.openfftools.partialcharge.rescharge.redistribution.ChargeRedistributionStrategy] = UniformDistributionStrategy(desired_net_charge=0.0)) -> polymerist.mdtools.openfftools.partialcharge.rescharge.rctypes.ChargesByResidue

   Takes a charged molecule and a collection of monomer-spec SMARTS and generates monomer-averages library charges for each repeating residue
   Can optionally specify a strategy for redistributing any excess charge (by default, will ensure charges are neutral)

   Returns a ChargesByRresidue object containing a dict of mapped residue charges keyed by residue name


.. py:function:: apply_residue_charges(offmol: openff.toolkit.topology.molecule.Molecule, chgs_by_res: polymerist.mdtools.openfftools.partialcharge.rescharge.rctypes.ChargesByResidue) -> None

   Takes an OpenFF Molecule and a residue-wise map of averaged partial charges and applies the mapped charges to the Molecule