Tools for exploring reciprocal space.
reciprocalspaceship provides a pandas-style interface for
analyzing and manipulating reflection data from crystallography
experiments. Using this library, it is possible to interactively
work with crystallographic data in Python, enabling easy
integration with modern scientific computing libraries. reciprocalspaceship
is intended to support the rapid prototyping of new crystallographic methods and
custom analyses while maintaining clear and performant code.
Features of this library include:
- Crystallographically-aware
pandasobjects, datatypes, and syntax that are familiar to Python users. - Convenient integration with GEMMI to provide built-in methods and support for developing functions that use space groups, unit cell parameters, and crystallographic symmetry operations.
- Support for reading and writing MTZ reflection files.
The fastest way to install reciprocalspaceship is using pip:
pip install reciprocalspaceship
or using conda:
conda install -c conda-forge reciprocalspaceship
For more installation information, see our installation guide.
To get started with reciprocalspaceship, see our quickstart guide.
For more details on the use of reciprocalspaceship, check out our documentation.
Our paper describing the library was published in the Journal of Applied Crystallography: link to paper. Please cite this publication for any work that makes use of this library.
We also have a pre-print describing the library on bioRxiv.