pydseamslib.cyoda.populateHbondsWithInputClouds

pydseamslib.cyoda.populateHbondsWithInputClouds(yCloud: pydseamslib.cyoda.PointCloudDouble, hCloud: pydseamslib.cyoda.PointCloudDouble, nList: List[List[int]]) → List[List[int]]

Create a vector of vectors (similar to the neighbour list conventions) containing the hydrogen bond connectivity information. Decides the existence of the hydrogen bond depending on the O–O and O–H vectors from the neighbour list already constructed, taking a PointCloud for the H atoms as input

Parameters:

• yCloud (The input molSys::PointCloud for the hydrogen atoms only, for the entire system (regardless of whether there is a slice or not))

• hCloud (The input molSys::PointCloud for the oxygen atoms only)

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