shnitsel.io.sharc
=================

.. py:module:: shnitsel.io.sharc


Submodules
----------

.. toctree::
   :maxdepth: 1

   /api/shnitsel/io/sharc/format_reader/index
   /api/shnitsel/io/sharc/parse_initial_conditions/index
   /api/shnitsel/io/sharc/parse_trajectory/index
   /api/shnitsel/io/sharc/qm_helpers/index


Functions
---------

.. autoapisummary::

   shnitsel.io.sharc.iconds_to_frames
   shnitsel.io.sharc.read_traj


Package Contents
----------------

.. py:function:: iconds_to_frames(iconds)

   Function to convert the `icond` coordinate into a `trajid` coordinate and also build a combined `frame`+`time` multiindex as `frame`

   Will exempt atNames and atNums from the rearrangement.

   :param iconds: input dataset to replace the dimension in
   :type iconds: xr.Dataset

   :raises ValueError: Raised if at least one array has size 0 in one coordinate

   :returns: The transformed dataset
   :rtype: xr.Dataset


.. py:function:: read_traj(traj_path, loading_parameters = None)

   Function to read a single SHARC trajectory directory

   :param traj_path: The path to load the trajectory form
   :type traj_path: PathOptionsType
   :param loading_parameters: Parameter settings for e.g. standard units or state names.
   :type loading_parameters: LoadingParameters | None, optional

   :returns: The parsed SHARC directory as a Dataset
   :rtype: xr.Dataset