porereax.angle
==============

.. py:module:: porereax.angle

.. autoapi-nested-parse::

   Module for sampling bond angles between bonded atoms.

   The module provides :class:`AngleSampler` to sample bond angle histograms for specified atom structures.
   It supports filtering by specific A-B-C triplets or sampling all angles formed by the central atom B.



Classes
-------

.. autoapisummary::

   porereax.angle.AngleSampler


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

.. py:class:: AngleSampler(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, angle: str)

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


   Sampler class for angles formed by three atoms.


   .. 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