minhuanli / reciprocalspaceship

Tools for exploring reciprocal space

1 /:rocket: = reciprocalspaceship

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 pandas objects, 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.

Installation

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.

Quickstart

To get started with reciprocalspaceship, see our quickstart guide.

Documentation

For more details on the use of reciprocalspaceship, check out our documentation.

Reference

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.