pydseamslib.cyoda.clusterCages

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pydseamslib.cyoda.clusterCages#

pydseamslib.cyoda.clusterCages(yCloud: pydseamslib.cyoda.PointCloudDouble, path: str, rings: List[List[int]], cageList: List[cage::Cage], numHC: int, numDDC: int) → int#

Clustering Clusters cages using the Stillinger algorithm and prints out individual XYZ files of clusters.

Parameters:

  • yCloud (The given input PointCloud)

  • path (The string to the output directory, in which files will be written out)

  • rings (The vector of vectors containing the primitive rings, of a particular ring size.)

  • cageList (A vector of cage::Cage containing a list of HCs or DDCs)

  • numHC (The number of Hexagonal cage)

  • numDDC (The number of Double-Diamond cage)

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