dynsight.data_processing

data processing package.

Functions

applyclassification	Applies the references to a dataset.
cleaning_cluster_population	Replace labels of low-population clusters with a reference label.
createreferencesfromtrajectory	Generate a SOAPReferences object.
getdistancebetween	Generate an array with the distances between the the data and spectra.
getdistancesfromref	Generates distances between a SOAP-hdf5 trajectory and references.
getdistancesfromrefnormalized	Shortcut for getDistancesFromRef() with normalization.
getreferencesfromdataset	Returns a SOAPReferences with the initializated data.
kernelsoap	The SOAP Kernel with a variable power.
mergereferences	Merges a list of SOAPReferences into a single object.
savereferences	Export the given references in the indicated group/hdf5 file.
simplekernelsoap	A simpler SOAP Kernel than KernelSoap(), power is always 1.
simplesoapdistance	A simpler SOAP distance than SOAPdistance(), power is always 1.
soapdistance	The SOAP distance between two SOAP fingerprints.
soapdistancenormalized	The SOAP distance between two normalized SOAP fingerprints.