porereax.rdf
============

.. py:module:: porereax.rdf

.. autoapi-nested-parse::

   Module for sampling radial distribution functions (RDF).

   The module provides :class:`RdfSampler` for pair-distribution sampling of specified atom pairs.



Classes
-------

.. autoapisummary::

   porereax.rdf.RdfSampler


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

.. py:class:: RdfSampler(name_out: str, pairs: list, dimension: str, region, process_id: int, atom_lib: dict, masses: dict, num_frames: int, box: numpy.ndarray, num_bins: int, r_max: float, system_properties: dict)

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


   Sampler class for radial distribution functions (RDF).


   .. 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 and normalize RDF.

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