.. currentmodule:: shnitsel

Frequently-used functions
=========================


.. autosummary::
    :toctree: _generated
    
    parse.sharc_icond.dirs_of_iconds

.. autosummary::
    :toctree: _generated
    
    parse.read_trajs

.. autosummary::
    :toctree: _generated
    
    open_frames

.. .. automethod:: shnitsel.xarray.DAShnitselAccessor.get_bond_lengths

.. We'll have to refactor the accessor methods to document them properly.

.. But for now:

.. autosummary::
    :toctree: _generated

    core.filtre.get_bond_lengths
    core.xrhelpers.msel
    core.xrhelpers.sel_trajs
    core.xrhelpers.save_frames
    core.postprocess.dihedral
    core.postprocess.get_inter_state
    core.plot.spectra3d.spectra_all_times

.. autosummary::
    :toctree: _generated

    plot.biplot_kde
    plot.ski_plots
    plot.Datasheet
    plot.Datasheet.plot_timeplots
    plot.Datasheet.charge
    plot.Datasheet.plot

.. autosummary::
    :toctree: _generated

    core.xrhelpers.save_frames
    open_frames
    read_ase
    core.ase.write_ase
    datasheet
    core.postprocess.relativize
    filtre
    core.filtre.energy_filtranda
    core.filtre.get_cutoffs
    core.filtre.truncate
    core.xrhelpers.sel_trajs
    core.postprocess.distance
    core.filtre.get_bond_lengths
    plot.pca_biplot
    core.postprocess.assign_fosc
    core.postprocess.get_inter_state
    plot.spectra_all_times
    broaden_gauss
    plot.Datasheet.plot_separated_spectra_and_hists
    plot.ski_plots
    core.postprocess.calc_pops
    core.xrhelpers.msel
    core.filtre.last_time_where
    core.postprocess.subtract_combinations
    core.postprocess.to_mol
    core.postprocess.subtract_combinations
    core.postprocess.norm
    core.postprocess.pca
    core.postprocess.pairwise_dists_pca
    core.xrhelpers.mgroupby
    core.postprocess.dihedral

.. .. automethod:: shnitsel.read_ase_db
.. ↑ NAME WRONG!

.. .. automethod:: shnitsel.core.ase.write_ase_db
.. ↑ NAME WRONG!

.. .. autofunction:: shnitsel.broaden_gauss
.. ↑ differs