Functions for analyzing molecular simulations according to scattering experiments. Currently, functions are available to compute:
- Static structure factor
- Van Hove Correlation Function
Currently, the majority of form factors are esimated from the atomic
number. Specific form factors can additionally be used for water,
taken from DOI: 10.1126/sciadv.1603079.
Package requirements are listed in environment.yml (Development environment contained in environment-dev.yml.
A conda environment with all dependencies for this package can be installed with conda create -f environment.yml or conda create -f environment-dev.yml.
Installation is currently only available from source. Package can be cloned from GitHub with the following command:
https://github.com/mattwthompson/scattering.git
Once cloned, the package can be installed through Pip:
cd scattering
pip install -e .