incremental_eckart_rmsd

incremental_eckart_rmsd(coords, refs=None, masses=None, mass_weighted=False, **embedding_parameters): 

LLM Docstring

Compute the cumulative Eckart RMSD along a sequence of geometries.

Consecutive structures are compared pairwise with eckart_rmsd (or against the supplied refs), and the resulting step RMSDs are cumulatively summed to give a running path length; a leading zero is prepended so the output aligns with the input sequence.

• coords: np.ndarray

  the sequence of geometries

• refs: np.ndarray | None

  explicit references per step (defaults to the previous frame)

• masses: np.ndarray | None

  per-atom masses

• mass_weighted: bool

  mass-weight the coordinates before comparison

• embedding_parameters: Any

  extra options forwarded to eckart_rmsd

• :returns: np.ndarray

  the cumulative Eckart RMSD along the sequence