porereax.charge
===============

.. py:module:: porereax.charge

.. autoapi-nested-parse::

   Module for sampling atomic charges.

   The module provides :class:`ChargeSampler` to sample charge histograms of specified atom structures.



Classes
-------

.. autoapisummary::

   porereax.charge.ChargeSampler


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

.. py:class:: ChargeSampler(name_out: str, atoms: list, dimension: str, region, process_id: int, atom_lib: dict, masses: dict, num_frames: int, box: numpy.ndarray, system_properties: dict, num_bins: int, range: tuple)

   Bases: :py:obj:`porereax.meta_sampler.AtomSampler`


   Sampler class for atomic charges.


   .. py:method:: sample(frame_id: int, mol_index: dict, mol_bonds: dict, bond_mask: dict, frame: object, bond_enum: object, positions_transformed: numpy.ndarray)

      Sample data for the current frame. Must be implemented by subclasses.



   .. py:method:: join_samplers(num_cores)

      Join sampler data from multiple processes.

      :param num_cores: Number of parallel processes used.
      :type num_cores: int