Python module abp.spherical3d.pairdistribution

This folder contains supplementary software for the article

S. Bröker, M. te Vrugt, J. Jeggle, J. Stenhammar and R. Wittkowski, Pair-distribution function of active Brownian spheres in three spatial dimensions: simulation results and analytical representation, Soft Matter, 20, 224-244, 2024, DOI: 10.1039/D3SM00987D

Contents

• abp/spherical3d/pairdistribution: Python module for simplified access to the fit parameters of the Fourier coefficients described in the article as well as routines for reconstruction of the product of the pair distribution function and the potential derivative. See below for installation instructions. The abp module includes: -loadParameterFile
  this function loads the CSV file from a given path -reconstruct_gUprime Returns an approximation for -gU' in a given range of particle distances and positional and orientational angles. -reconstruct_gUprime_vectors
  Returns an approximation for -gU' in a given range of particle distances and orientation of the particles and their connecting vector -getUprime Calculate derivative of potential U with respect to r
• demo.py: Demo code for the abp module. See python3 demo.py -h for more information.
• doc/: HTML documentation for the abp module.
• fitparams.csv: Spreadsheet file containing all fit parameters for the Fourier coefficients described in the article.
• README.md: This file.

Installation

Reasonably recent versions of the following software are required to make use of the supplied code:

• Python 3
• NumPy
• Matplotlib (needed for the demo script)

To install the Python module, copy or link the folder abp to a location in your Python search path. You can find all locations in your search path by running:

python3 -c "import sys; print('\n'.join(sys.path))"