newanalysis.functions.calcTessellation

newanalysis.functions.calcTessellation(sel, maxshell=3, core_sel=None, volumes=None, face_areas=None)

Calculates the Voronoi tessellation of the whole box with the current AtomGroup as the core selection and returns the Delaunay distance matrix.

Parameters:

• maxshell – Maximum shell to calculate (default is 3)

• core_sel – AtomGroup object of core selection (default is self)

• volumes – 1-dim numpy.float64 array for cell volume calculation (only together with face_areas!)

• face_areas – 2-dim numpy.float64 array for surface area calculation (only together with volumes!)