polymerist.mdtools.openmmtools.serialization.paths
==================================================

.. py:module:: polymerist.mdtools.openmmtools.serialization.paths

.. autoapi-nested-parse::

   For managing directories and files associated with OpenMM Simulations



Classes
-------

.. autoapisummary::

   polymerist.mdtools.openmmtools.serialization.paths.SimulationPaths


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

.. py:class:: SimulationPaths

   Encapsulates Paths to various files associated with an OpenMM Simulation


   .. py:attribute:: parameters_path
      :type:  Optional[pathlib.Path]
      :value: None



   .. py:attribute:: paths_path
      :type:  Optional[pathlib.Path]
      :value: None



   .. py:attribute:: system_path
      :type:  Optional[pathlib.Path]
      :value: None



   .. py:attribute:: topology_path
      :type:  Optional[pathlib.Path]
      :value: None



   .. py:attribute:: state_path
      :type:  Optional[pathlib.Path]
      :value: None



   .. py:attribute:: checkpoint_path
      :type:  Optional[pathlib.Path]
      :value: None



   .. py:attribute:: trajectory_path
      :type:  Optional[pathlib.Path]
      :value: None



   .. py:attribute:: state_data_path
      :type:  Optional[pathlib.Path]
      :value: None



   .. py:attribute:: time_data_path
      :type:  Optional[pathlib.Path]
      :value: None



   .. py:attribute:: spatial_data_path
      :type:  Optional[pathlib.Path]
      :value: None



   .. py:method:: init_top_and_sys_paths(out_dir: pathlib.Path, prefix: str, record: bool = True) -> tuple[pathlib.Path, pathlib.Path]

      Initialize Topology and System output paths for a given directory



   .. py:method:: from_dir_and_parameters(out_dir: pathlib.Path, prefix: str, sim_params: polymerist.mdtools.openmmtools.parameters.SimulationParameters, touch: bool = True) -> SimulationPaths
      :classmethod:


      Create file directory and initialize simulationPaths object from a set of SimulationParameters