/PairDistribution

A Julia package for calculating a radial distribution function (or pair correlation function).

Primary LanguageJuliaMIT LicenseMIT

Radial Distribution Function

A Julia package for calculating a radial distribution function (or pair correlation function) g(r).

The pair correlation function g(r) may be defined as the probability density of finding a particle a distance r away from another particle, divided by the probability density for the same event in a noninteracting system.

Installation

Add BoffinStuff registry in package manager, and proceed installation:

pkg> registry add https://github.com/wildart/BoffinStuff.git
pkg> add PairDistribution

Usage

Given a collection of frames with particles coordinates as 3D tensor, e.g. F, and a volume dimensions, e.g. box.

julia> size(F)
(1000, 4, 302)

julia> box
3-element Vector{Float32}:
 34.3141
 34.3141
 34.3141

julia> # calculate g(r) with 100 bins histogram and distances in [0.0,8.0] range.

julia> using PairDistribution

julia> gr, rs = rdf1d(F, box, 100; minmax=[(0.0,8.0)]);

julia> # plot g(r) function

julia> using Plots

julia> plot(rs[1], gr, leg=:none, xlab="r", ylab="g(r)", size=(800,600))

gr