abp.spherical3d.pairdistribution
Python module that provides a function for the product of the full pair-distribution function and the interparticle force for a homogeneous suspension of spherical active Brownian particles interacting by a Weeks-Chandler-Andersen potential in three spatial dimensions.
https://github.com/stephanbroeker/abp.spherical3d.pairdistribution
Science Score: 67.0%
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Repository
Python module that provides a function for the product of the full pair-distribution function and the interparticle force for a homogeneous suspension of spherical active Brownian particles interacting by a Weeks-Chandler-Andersen potential in three spatial dimensions.
Basic Info
Statistics
- Stars: 0
- Watchers: 1
- Forks: 1
- Open Issues: 0
- Releases: 3
Metadata Files
README.md
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 -reconstructgUprime Returns an approximation for -gU' in a given range of particle distances and positional and orientational angles. -reconstructgUprime_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 rdemo.py: Demo code for theabpmodule. Seepython3 demo.py -hfor more information.doc/: HTML documentation for theabpmodule.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:
bash
python3 -c "import sys; print('\n'.join(sys.path))"
Owner
- Login: StephanBroeker
- Kind: user
- Repositories: 2
- Profile: https://github.com/StephanBroeker
Citation (CITATION.cff)
# This CITATION.cff file was generated with cffinit.
# Visit https://bit.ly/cffinit to generate yours today!
cff-version: 1.2.0
title: abp.spherical3d.pairdistribution
message: >-
If you use this software, please cite both the
article from preferred-citation and the software itself.
type: software
authors:
- given-names: Stephan
family-names: Bröker
affiliation: >-
Institut für Theoretische Physik, Center for
Soft Nanoscience, Universität Münster,
48149 Münster, Germany
orcid: 'https://orcid.org/0000-0003-1295-0161'
- given-names: Julian
family-names: Jeggle
affiliation: >-
Institut für Theoretische Physik, Center for
Soft Nanoscience, Universität Münster,
48149 Münster, Germany
orcid: 'https://orcid.org/0000-0001-7220-6081'
- given-names: Raphael
family-names: Wittkowski
affiliation: >-
Institut für Theoretische Physik, Center for
Soft Nanoscience, Universität Münster,
48149 Münster, Germany
orcid: 'https://orcid.org/0000-0003-4881-9173'
version: 1.1.1
date-released: "2023-07-25"
license: MIT
repository-code: https://github.com/StephanBroeker/abp.spherical3d.pairdistribution
identifiers:
- description: This is the collection of archived snapshots of all versions of abp.spherical3d.pairdistribution
type: doi
value: 10.5281/zenodo.8177216
- description: This is the archived snapshot of version 1.1.1 of abp.spherical3d.pairdistribution
type: doi
value: 10.5281/zenodo.8183663
- description: This is the archived snapshot of version 1.1.0 of abp.spherical3d.pairdistribution
type: doi
value: 10.5281/zenodo.8183554
- description: This is the archived snapshot of version 1.0.0 of abp.spherical3d.pairdistribution
type: doi
value: 10.5281/zenodo.8177325
- description: This is the archived snapshot of version 0.1.1 of abp.spherical3d.pairdistribution
type: doi
value: 10.5281/zenodo.8177268
- description: This is the archived snapshot of version 0.1.0 of abp.spherical3d.pairdistribution
type: doi
value: 10.5281/zenodo.8177217
keywords:
- Active Brownian particles
- pair-distribution
- pair-correlation
- analytical approximation
preferred-citation:
type: article
authors:
- family-names: Bröker
given-names: Stephan
orcid: https://orcid.org/0000-0003-1295-0161
- family-names: te Vrugt
given-names: Michael
orcid: https://orcid.org/0000-0002-1139-3925
- family-names: Jeggle
given-names: Julian
orcid: "https://orcid.org/0000-0001-7220-6081"
- family-names: Stenhammar
given-names: Joakim
orcid: "https://orcid.org/0000-0002-7543-5549"
- family-names: Wittkowski
given-names: Raphael
orcid: "https://orcid.org/0000-0003-4881-9173"
title: "Pair-distribution function of active Brownian spheres in three spatial dimensions: simulation results and analytical representation"
journal: Soft Matter
volume: 20
issue: 1
start: 224
end: 244
year: 2024
identifiers:
- type: doi
value: 10.1039/D3SM00987D