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========== laue-dials

Data analysis package for Laue crystallography.

laue-dials is an extension to the DIALS code for analyzing polychromatic crystallographic data. Building off the DIALS framework, and including modern tools like numpy, scipy, and reciprocalspaceship, this package allows for analysis of X-ray crystallographic data using wide-bandwidth light sources. This package is intended to be used in conjunction with DIALS, careless, and Phenix in order to generate molecular models from raw data. For documentation, see https://rs-station.github.io/laue-dials/index.html.

============ Installation

To install laue-dials, the DIALS code must first be installed using

.. code:: python

conda install -c conda-forge dials

Then, using the same python environment, run the following to install laue-dials from pip:

.. code:: python

pip install laue-dials

or alternatively, install the development version of laue-dials from GitHub:

.. code:: python

pip install git+https://github.com/rs-station/laue-dials.git

laue-dials consists of several command-line scripts for the processing of Laue diffraction data, which are

.. code:: python

laue.find_spots laue.index laue.sequence_to_stills laue.optimize_indexing laue.refine laue.predict laue.integrate laue.plot_wavelengths laue.compute_rmsds

Note that you need to import the image data using dials.import. For information on how to use this command, visit https://dials.github.io/documentation/programs/dials_import.html. An example of how to analyze a full dataset lives at https://github.com/rs-station/laue-dials/blob/main/examples/pipeline.sh.

If any issues occur either with installation or use of the software, please file an issue at issue tracker_. Any and all questions, concerns, or feature requests are welcome.

.. _careless: https://github.com/rs-station/careless .. _DIALS: https://dials.github.io/index.html .. _issue tracker: https://github.com/rs-station/laue-dials/issues .. _Phenix: http://www.phenix-online.org .. _reciprocalspaceship: https://github.com/rs-station/reciprocalspaceship