laue-dials 0.5
A package for analyzing Laue x-ray crystallography data using the DIALS framework.
License: MIT
Requires Python: >=3.8

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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.

============
Publications
============

`Laue-DIALS: Open-source software for polychromatic x-ray diffraction data <https://doi.org/10.1063/4.0000265>`_. **Hewitt, Rick A.** and Kevin M. Dalton, Derek Mendez, Harrison K. Wang, Margaret A. Klureza, Dennis E. Brookner, Jack B. Greisman, David McDonagh, Vukica Šrajer, Nicholas K. Sauter, Aaron S. Brewster, Doeke R. Hekstra. *Structural Dynamics, 2024*

.. _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