falass is a pure python library for the calculation of neutron and X-ray reflectometry data from molecular simulation. Currently we support pdb trajectories. It is also necessary to know the scattering length of the atoms or beads in your system. For all the elements these can be found freely online. falass will slice your simulation cell into a series of layers and calculate the reflectometry from the Abele matrix formalism. An example Jupyter notebook and dataset is available in the 'example' directory which shows a typical usage of falass.
API-level documentation is available at: http://falass.readthedocs.io/en/latest/
Either clone the repository and install with:
pip install -r requirements.txt
python setup.py build
python setup.py install
python setup.py test
Or get a build from pip with:
pip install falass
