structure

Bulk structural analysis

This module contains classes to analyze the structure of bulk fluid and electrolyte systems.

Functions

calculate_coordination_numbers	Calculates coordination numbers \(n_k\) from a radial distribution function \(g_{ij}(r)\).
calculate_structure_factor	Calculates the (partial) static structure factor \(S_{ij}(q)\) using the radial histogram bins \(r\) and the radial distribution function \(g_{ij}(r)\) for an isotropic fluid.
radial_fourier_transform	Computes the radial Fourier transform \(\hat{f}(q)\) of discrete data \(f(r)\).
radial_histogram	Computes the radial histogram of distances between particles of the same type or two different types.
zeroth_order_hankel_transform	Computes the Hankel transform \(F_0(q)\) of discrete data \(f(r)\) using the zeroth-order Bessel function \(J_0\).

Classes

IntermediateScatteringFunction	Serial and parallel implementations to calculate the coherent and incoherent (or self) parts of the intermediate scattering function, \(F(q,\,t)\) and \(F_\mathrm{s}(q,\,t)\), respectively, and the partial intermediate scattering functions, \(F_{\alpha\beta}(q,\,t)\), for species \(\alpha\) and \(\beta\).
RadialDistributionFunction	Serial and parallel implementations to calculate the radial distribution function (RDF) \(g_{ij}(r)\) between types \(i\) and \(j\) and its related properties for two- and three-dimensional systems.
StructureFactor	Serial and parallel implementations to calculate the static structure factor \(S(q)\) or partial structure factor \(S_{\alpha\beta}(q)\) for species \(\alpha\) and \(\beta\).