dynsight.data_processing.applyclassification

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

Applies the references to a dataset.

generates the distances from the given references and then classify all of the atoms by the closest element in the dictionary

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 caclulating the distance. Defaults to False.

Returns:

The result of the classification

Return type:

SOAPclassification