porereax.molecule_structure
===========================

.. py:module:: porereax.molecule_structure

.. autoapi-nested-parse::

   Module for sampling molecular structure statistics.

   The module provides :class:`MoleculeStructureSampler` to sample bonding environments of all atomtypes and reveal the atom structures.



Classes
-------

.. autoapisummary::

   porereax.molecule_structure.MoleculeStructureSampler


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

.. py:class:: MoleculeStructureSampler(name_out: str, dimension: str, region, process_id: int, atom_lib: dict, masses: dict, num_frames: int, box: numpy.ndarray, system_properties: dict)

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


   Sampler class for molecule structure analysis.


   .. 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 for sampling.
      :type num_cores: int