SimulationAnalysis.jl is a Julia package for analyzing data from particle-based simulations. It provides a collection of tools for computing various physical quantities and performing common analysis tasks.
- Load simulation data from some limited formats.
- Calculate mean squared displacement.
- Compute radial distribution functions.
- Analyze structure factors and intermediate scattering functions.
- Perform clustering analysis.
The package can be installed from the Julia package manager. From the Julia REPL, type ] to enter Pkg mode, and then run:
pkg> add "https://github.com/IlianPihlajamaa/SimulationAnalysis.jl"Here is a basic example of how to use the package to load a simulation and calculate a radial distribution function:
using SimulationAnalysis
# Load simulation data
file = joinpath("test", "data", "test_trajectory.h5")
simulation = SimulationAnalysis.read_simulation_Berthier(file; time_origins=10)
# Set parameters for g(r) calculation
Nbins = 100
rmax = 5.0
# Calculate the radial distribution function
r, g_r = SimulationAnalysis.find_radial_distribution_function(simulation, Nbins, rmax)
using Plots
# Plot the g(r)
plot(r, g_r,
xlabel="r",
ylabel="g(r)",
title="Radial Distribution Function",
legend=false,
lw=2
)
For more detailed information and a complete list of features, please see the documentation.