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)[source]¶ 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
-
class
flowws_freud.
RDF
(**kwargs)[source]¶ 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
-
class
flowws_freud.
SmoothBOD
(*args, **kwargs)[source]¶ 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
-
class
flowws_freud.
Steinhardt
(**kwargs)[source]¶ 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