amep.order

Positional and Orientational Order Analysis

The AMEP module amep.order contains methods for calculating positional and orientational order parameters, analyzing the nearest and next neighbors, and voronoi tesselation of particle-based simulation data.

Functions

k_nearest_neighbors(coords, box_boundary[, ...])	Calculates the \(k\) nearest neighbors and returns the number of nearest neighbors (can be different from \(k\) if a distance cutoff is given), the \(k\) nearest-neighbor distances, and the \(k\) nearest-neighbor indices.
local_mass_density(coords, box_boundary, ...)	Calculates the local mass density based on averages over circles with radius rmax.
local_number_density(coords, box_boundary, ...)	Calculates the local number density based on averages over circles with radius rmax.
local_packing_fraction(coords, box_boundary, ...)	Calculates the local packing fraction based on averages over circles with radius rmax.
nearest_neighbors(coords, box_boundary[, ...])	Calculates the nearest neighbors within a distance cutoff and returns the number of nearest neighbors, the nearest-neighbor distances, and the nearest-neighbor indices.
next_neighbors(coords, box_boundary[, vor, ...])	Determines the next neighbors based on a given or calculated Voronoi diagram.
psi_k(coords, box_boundary[, other_coords, ...])	Calculates the \(k\)-atic bond order parameter for an entire 2D system.
voronoi(coords, box_boundary[, pbc, width, ...])	Calculates the Voronoi tesselation for given coordinates by using the scipy package (see Ref.
voronoi_density(coords, box_boundary[, ...])	Calculates the local mass or number density or the local packing fraction by using Voronoi tessellation.