pydseamslib.cyoda.recenterClusterCloud

pydseamslib.cyoda.recenterClusterCloud(iceCloud: pydseamslib.cyoda.PointCloudDouble, nList: List[List[int]]) → int

Recenters the largest ice cluster, by applying a transformation on the largest ice cluster coordinates. Requires the neighbour list BY INDEX

Parameters:

• iceCloud (The output molSys::PointCloud for the largest ice cluster of the ice-like molecules.)

• nList (Row-ordered neighbour list by atom index, for the molSys::PointCloud iceCloud)