structuretoolkit.analyse.spatial.get_mean_positions

structuretoolkit.analyse.spatial.get_mean_positions(positions: ndarray, cell: ndarray, pbc: ndarray, labels: ndarray) → ndarray

This function calculates the average position(-s) across periodic boundary conditions according to the labels

Parameters:

• positions (numpy.ndarray (n, 3)) – Coordinates to be averaged

• cell (numpy.ndarray (3, 3)) – Cell dimensions

• pbc (numpy.ndarray (3,)) – Periodic boundary conditions (in boolean)

• labels (numpy.ndarray (n,)) – labels according to which the atoms are grouped

Returns:

mean positions

Return type:

(numpy.ndarray)