pydseamslib.cyoda.populateHbonds#
- pydseamslib.cyoda.populateHbonds(filename: str, yCloud: pydseamslib.cyoda.PointCloudDouble, nList: List[List[int]], targetFrame: int, Htype: int) List[List[int]] #
Create a vector of vectors 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
- Parameters:
filename (Filename of the trajectory, with the hydrogen and oxygen coordinates)
yCloud (The input molSys::PointCloud for the oxygen atoms only)
nList (Row-ordered neighbour list by atom ID)
targetFrame (The target or current frame number (starts from 1) and is not the timestep value)
Htype (The type ID of the hydrogen atoms)