pydseamslib.cyoda.getIceTypePlus

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pydseamslib.cyoda.getIceTypePlus#

pydseamslib.cyoda.getIceTypePlus(yCloud: pydseamslib.cyoda.PointCloudDouble, nList: List[List[int]], path: str, firstFrame: int, isSlice: bool, outputFileName: str) → pydseamslib.cyoda.PointCloudDouble#

Classifies each atom according to the CHILL+ algorithm

Parameters:

  • yCloud (The output molSys::PointCloud)

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

  • path (Path to the output directory to which ice types are written out to)

  • firstFrame (The first frame to be analyzed)

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

  • outputFileName (Name of the output file, to which the ice types will be written out. The default file name is "chillPlus.txt")

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