pydseamslib.cyoda.getCorrelPlus

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pydseamslib.cyoda.getCorrelPlus#

pydseamslib.cyoda.getCorrelPlus(yCloud: pydseamslib.cyoda.PointCloudDouble, nList: List[List[int]], isSlice: bool) → pydseamslib.cyoda.PointCloudDouble#

Gets c_ij and then classifies bond types according to the CHILL+ algorithm.

Parameters:

  • yCloud (The output molSys::PointCloud)

  • nList (Row-ordered neighbour list by atom ID)

  • isSlice (This decides whether there is a slice or not)

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