positions

Functions

get_positions(…)

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

Module Contents

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.

Parameters:

• atXYZ_source – An 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.

• structure_selection (StructureSelection | StructureSelectionDescriptor, optional) – 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.

Return type:

An xarray.DataArray of positions with dimension descriptor to index the positions along.