Introduction

flowws-freud is an in-development set of modules to create reusable pipelines for scientific simulations using freud.

flowws-freud is being developed in conjunction with flowws and flowws-analysis. See their documentation for an overview of how to use the modules found here and other useful modules for analysis and visualization of simulation data, respectively.

Installation

Install flowws-freud from PyPI:

pip install flowws-freud

Alternatively, install from source:

pip install git+https://github.com/klarh/flowws-freud.git#egg=flowws-freud

Examples

Consult the flowws-examples project for examples using flowws-freud modules.

API Documentation

Browse more detailed documentation online or build the sphinx documentation from source:

git clone https://github.com/klarh/flowws-freud
cd flowws-freud/doc
pip install -r requirements.txt
make html

Modules

class flowws_freud.LocalDensity(**kwargs)

Compute the local density of particles in the system

Parameters:

• histogram_bins – Number of bins to use in the histogram plot
• r_max – Maximum radial distance
• diameter – Smoothing diameter to use in the density calculation

run(scope, storage)

Compute and provide the local density

class flowws_freud.RDF(**kwargs)

Compute and plot the radial distribution function (RDF)

Parameters:

• bins – Number of bins to use
• r_min – Minimum radial distance
• r_max – Maximum radial distance
• bond_max – Render bonds that have length up to the given distance
• bond_width – Width of drawn bonds, if enabled

run(scope, storage)

Compute and provide the RDF

class flowws_freud.SmoothBOD(*args, **kwargs)

Compute and display Bond Orientational Order Diagrams (BOODs)

Parameters:

• num_neighbors – Number of neighbors to compute
• use_distance – Use distance, rather than num_neighbors, to find bonds
• r_max – Maximum radial distance if use_distance is given
• on_surface – Restrict the BOOD to be on the surface of a sphere
• average – If True, average the BOOD
• average_keys – List of scope keys to generate distinct series when averaging

run(scope, storage)

Compute the bonds in the system

class flowws_freud.Steinhardt(**kwargs)

Compute the Steinhardt order parameter of particles in the system

Parameters:

• histogram_bins – Number of bins to use in the histogram plot
• l – Spherical harmonic degree of the order parameter
• r_max – Maximum radial distance to consider for neighbors (if given)
• num_neighbors – Number of neighbors to use; overrules r_max if given
• r_guess – Characteristic distance for finding num_neighbors neighboring particles

run(scope, storage)

Compute and provide the Steinhardt order parameter

Indices and tables

• Index
• Module Index
• Search Page