porereax.meta_sampler
=====================

.. py:module:: porereax.meta_sampler

.. autoapi-nested-parse::

   Module providing parent Sampler classes

   The module provides :class:`Sampler`, :class:`AtomSampler`, and :class:`BondSampler` as base classes for sampling various properties of MD simulations.



Classes
-------

.. autoapisummary::

   porereax.meta_sampler.Sampler
   porereax.meta_sampler.AtomSampler
   porereax.meta_sampler.BondSampler


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

.. py:class:: Sampler(name_out, dimension, region, process_id, atom_lib, masses, num_frames, box, system_properties, **parameters)

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


   Base class for samplers.


   .. py:method:: save_object()


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


      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 for sampling.
      :type num_cores: int



   .. py:method:: get_mols()

      Retrieve the defined molecules for sampling.

      :returns: **molecules** -- Dictionary of molecules defined for sampling.
      :rtype: dict



.. py:class:: AtomSampler(name_out, atoms, dimension, region, process_id, atom_lib, masses, num_frames, box, system_properties, **parameters)

   Bases: :py:obj:`Sampler`


   Base class for samplers that sample atoms with optional bonded atoms.


.. py:class:: BondSampler(name_out, bonds, dimension, region, process_id, atom_lib, masses, num_frames, box, system_properties, **parameters)

   Bases: :py:obj:`Sampler`


   Sampler class for bonds.


   .. py:method:: get_bonds()

      Retrieve the defined bonds for sampling.

      :returns: **bonds** -- Dictionary of bonds defined for sampling.
      :rtype: dict