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
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 user guide provides information about installing and using reciprocalspaceship
The developer’s guide is a resource for those looking to contribute to this project