rdfpy 1.0.0

rdfpy is a Python package for computing 2D and 3D radial distribution functions.

rdfpy is a Python library for fast computation of 2D and 3D radial distribution functions.

Installation

$ pip install rdfpy

Usage

import numpy as np
from rdfpy import rdf

particles = np.random.uniform(0.0, 20.0, size=(2500, 3))  # random particles in a 20x20x20 box

g_r, radii = rdf(particles, dr=0.1)

You can find a more detailed example in the Documentation.

Note: In order for rdfpy to work correctly, your particles should spatially be in a cuboidal box, where the entire box is filled with particles.

Authors

rdfpy was developed by Batuhan Yildirim under the supervision of Prof. Jacqueline M. Cole.

Citation

If you use rdfpy in your work, please cite:

@software{rdfpy,
  author       = {Batuhan Yildirim and
                  Hamish Galloway Brown},
  title        = {by256/rdfpy: rdfpy-v0.1.7},
  month        = mar,
  year         = 2021,
  publisher    = {Zenodo},
  version      = {v0.1.7},
  doi          = {10.5281/zenodo.4603002},
  url          = {https://doi.org/10.5281/zenodo.4603002}
}

Funding

This project was financially supported by the Science and Technology Facilities Council (STFC) and the Royal Academy of Engineering (RCSRF1819\7\10).

License