dynsight.data_processing.getdistancesfromref

dynsight.data_processing.getdistancesfromref(soaptrajdata, references, distancecalculator, donormalize=False)[source]

Generates distances between a SOAP-hdf5 trajectory and references.

  • Original author: Daniele Rapetti

Parameters:

  • soaptrajdata (h5py.Dataset) – the dataset containing the SOAP trajectory

  • references (SOAPify.SOAPReferences) – the contatiner of the references

  • distancecalculator (Callable) – the function to calculate the distances

  • donormalize (bool) – informs the function if the given data needs to be normalized before calculating the distance. Defaults to False.

Returns:

the “trajectory” of distance from the given references

Return type:

np.ndarray