shnitsel.vis.datasheet
======================

.. py:module:: shnitsel.vis.datasheet


Submodules
----------

.. toctree::
   :maxdepth: 1

   /api/shnitsel/vis/datasheet/datasheet/index
   /api/shnitsel/vis/datasheet/datasheet_page/index
   /api/shnitsel/vis/datasheet/figures/index


Classes
-------

.. autoapisummary::

   shnitsel.vis.datasheet.Datasheet


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

.. py:class:: Datasheet(data, *, name = None, spectra_times = None, col_state = None, col_inter = None)

   Class to generate overview plots for a collection of trajectories.

   Multiple individual plots are possible.
   Available plots include:
   - per_state_histograms: Histograms of energy, forces and transition dipoles per state
   - separated_spectra_and_hists: Histograms of transition dipoles and time plots
   - noodle: Noodle plots of structure over time for each states
   - structure: Plot of the moleculare structure given either all positions or a smiles map
   - nacs_histograms: A histogram of the nacs between states as well as energy and force histograms
   - timeplots: Plot of the active states over time.


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



   .. py:attribute:: datasheet_pages
      :type:  dict[str, shnitsel.vis.datasheet.datasheet_page.DatasheetPage]


   .. py:attribute:: data_source
      :type:  shnitsel.data.shnitsel_db_format.ShnitselDB | shnitsel.data.trajectory_format.Trajectory


   .. py:method:: _copy_data(old)

      Create a copy of an existing Datasheet instance.

      :param old: The old instance to copy
      :type old: Self



   .. py:method:: calc_all()

      Method to precalculate all relevant properties on all (sub-)DatasheetPages



   .. py:method:: plot(include_per_state_hist = False, borders = False, consistent_lettering = True, single_key = None, path = None, **kwargs)

      Function to plot datasheets for all trajectory groups/datasets in this Datasheet instance.

      Will output the multi-page figure to a file at `path` if provided.
      Always returns an array of all generated figures to process further.

      :param include_per_state_hist: Flag to include per-state histograms in the plot. Defaults to False.
      :type include_per_state_hist: bool, optional
      :param borders: A flag whether to draw borders around plots. Defaults to False.
      :type borders: bool, optional
      :param consistent_lettering: Flag to decide, whether same plots should always have the same letters. Defaults to True.
      :type consistent_lettering: bool, optional
      :param single_key: Key to a single entry in this set to plot. Keys are specified as paths in the ShnitselDB structure.
      :type single_key: str, optional
      :param path: Optional path to write a (multi-page) pdf of the resulting datasheets to. Defaults to None.
      :type path: str | PathLike | None, optional
      :param \*\*kwargs: Can provide keyword arguments to be used in the pdf metadata dictionary. Among others: 'title', 'author', 'subject', 'keywords'.

      :returns: Map of the keys of the individual datasets to the resulting figure containing all of the Datasheet plots. If no key is available e.g. because a single trajectory was provided, the default key will be "root".
                Figure: If a single_key is specified, will only return that single figure.
      :rtype: dict[str, Figure]



   .. py:method:: _test_subfigures(include_per_state_hist = False, borders = False)

      Internal function to test whether subfigure plotting works as intended

      :param include_per_state_hist: Flag to include per-state histograms. Defaults to False.
      :type include_per_state_hist: bool, optional
      :param borders: Whether the figures should have borders. Defaults to False.
      :type borders: bool, optional