get_R_slice#
- mbgdml.utils.get_R_slice(entities, entity_ids)[source]#
Retrieves R slice for specific entities.
- Parameters:
entities (
numpy.ndarray) – Desired entities from R. For example,np.array([2, 5]).entity_ids (
numpy.ndarray) – A uniquely identifying integer specifying what atoms belong to which entities. Entities can be a related set of atoms, molecules, or functional group. For example, a water and methanol molecule could be[0, 0, 0, 1, 1, 1, 1, 1, 1].
- Returns:
The indices of all atoms of all entities.
- Return type: