pydseamslib.cyoda.getEdgeMoleculesInRings

pydseamslib.cyoda.getEdgeMoleculesInRings#

pydseamslib.cyoda.getEdgeMoleculesInRings(rings: List[List[int]], oCloud: pydseamslib.cyoda.PointCloudDouble, yCloud: pydseamslib.cyoda.PointCloudDouble, identicalCloud: List[float[3]], coordLow: List[float[3]], coordHigh: bool) → None#

Function that loops through the PointCloud used to construct the neighbour list (used to generate primitive rings) and sets the inSlice bool values of edge atoms which belong to rings that are formed by atoms in the slice.

Parameters:

  • rings (Vector of vectors of the primitive rings [by index] according to oCloud)

  • oCloud (PointCloud of O atoms, used to construct the rings vector of vectors)

  • yCloud (The output PointCloud [may contain more than just the O atoms])

  • identicalCloud (if this is true then oCloud and yCloud are the same)

  • coordLow (Contains the lower limits of the slice [needed to find all the molecules of oCloud in the slice])

  • coordHigh (Contains the upper limits of the slice)

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