positions
=========

.. py:module:: positions


Functions
---------

.. autoapisummary::

   positions.get_positions


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

.. py:function:: get_positions(atXYZ_source: shnitsel.data.tree.node.TreeNode[Any, shnitsel.data.dataset_containers.trajectory.Trajectory | shnitsel.data.dataset_containers.frames.Frames | xarray.Dataset | xarray.DataArray], structure_selection: shnitsel.filtering.structure_selection.StructureSelection | shnitsel.filtering.structure_selection.StructureSelectionDescriptor | None = None) -> shnitsel.data.tree.node.TreeNode[Any, xarray.DataArray]
                 get_positions(atXYZ_source: shnitsel.data.dataset_containers.trajectory.Trajectory | shnitsel.data.dataset_containers.frames.Frames | xarray.Dataset | xarray.DataArray, structure_selection: shnitsel.filtering.structure_selection.StructureSelection | shnitsel.filtering.structure_selection.StructureSelectionDescriptor | None = None) -> xarray.DataArray

   Return a descriptor-indexed set of positions for bats calculation.

   :param atXYZ_source: An :py:class:`xarray.DataArray` of molecular coordinates, with dimensions ``atom`` and
                        ``direction`` or another source of positional data like a trajectory, a frameset,
                        a dataset representing either of those or a tree structure holding such data.
   :param structure_selection: Object encapsulating feature selection on the structure whose positional information is provided in `atXYZ`.
                               If this argument is omitted altogether, a default selection for all bonds within the structure is created.
   :type structure_selection: StructureSelection | StructureSelectionDescriptor, optional

   :rtype: An :py:class:`xarray.DataArray` of positions with dimension `descriptor` to index the positions along.