shnitsel.data.dataset_containers.trajectory
===========================================

.. py:module:: shnitsel.data.dataset_containers.trajectory


Classes
-------

.. autoapisummary::

   shnitsel.data.dataset_containers.trajectory.MetaInformation
   shnitsel.data.dataset_containers.trajectory.Trajectory


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

.. py:class:: MetaInformation

   Meta information for trajectory setup


   .. py:attribute:: input_format
      :type:  Literal['sharc', 'newtonx', 'ase', 'pyrai2md'] | None
      :value: None



   .. py:attribute:: input_type
      :type:  Literal['static', 'dynamic'] | None
      :value: None



   .. py:attribute:: input_format_version
      :type:  str | None
      :value: None



   .. py:attribute:: theory_basis_set
      :type:  str | None
      :value: None



   .. py:attribute:: est_level
      :type:  str | None
      :value: None



.. py:class:: Trajectory(ds)

   Bases: :py:obj:`shnitsel.data.dataset_containers.data_series.DataSeries`


   Definition of the protocol to support instantiation from
   xarray dataset structs.


   .. py:attribute:: _is_multi_trajectory
      :value: False



   .. py:property:: as_frames
      :type: shnitsel.data.dataset_containers.frames.Frames


      Convert this trajectory to a frames version of this trajectory, where the leading dimension
      is `frame` instead of `time`.

      :returns: **Frames**
      :rtype: The resulting frames instance with a stacked dimension `frame` and a new coordinate `active_trajectory` along the `frame` dimension


   .. py:property:: as_trajectory
      :type: Self


      Convert this trajectory to a trajectory.

      :returns: **Self**
      :rtype: The same object that is already a trajectory


   .. py:property:: is_multi_trajectory
      :type: bool


      Flag whether this is a multi-trajectory container.

      Overwritten by child classes that combine multiple trajectories into one object


   .. py:property:: trajectory_input_path
      :type: str | None


      Input path from which the trajectory was loaded


   .. py:property:: leading_dim
      :type: str


      The leading dimension along which consistent configurations are indexed.
      Usually `time` or `frame`.


   .. py:method:: get_type_marker()
      :classmethod: