An efficient small-angle Debye scattering calculator.
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Project description
Welcome to pyAUSAXS, the perhaps fastest Python tool for evaluating the scattering intensity of biological samples and crystals.
pyAUSAXS is a Python wrapper around AUSAXS, the high-performance C++ backend, offering easy
access to most of its features.
Who is this for?
pyAUSAXS offers highly efficient calculation of the expected scattering intensity of your structures. These calculations include
form factors, and hydration shell & excluded volume modeling. Calculations without these solvent effects are also possible, if only
the pure Debye calculation is of interest. For a full overview of how it works, see the AUSAXS article:
10.1107/S160057672500562X.
Installation
To install, simply run:
pip install pyausaxs
and you are good to go!
Usage
Proper documentation is currently being written. For now, please refer to the runnable examples here.
Contributing
Are you encountering problems, have feedback or suggestions, or are you considering contributing to the project? Please check out the contributor guidelines.
Citation
If you use pyAUSAXS in published work, please cite the following paper:
Small-angle X-ray scattering profile calculation for high-resolution models of biomacromolecules
(doi: 10.1107/S160057672500562X)
This project is licenced under the GNU Lesser General Public Licence v3.0.
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