Metadata-Version: 2.1
Name: laue-dials
Version: 0.3
Summary: A package for analyzing Laue x-ray crystallography data using the DIALS framework.
Home-page: https://github.com/rs-station/laue_dials
Author: Rick A. Hewitt
Author-email: rahewitt@g.harvard.edu
License: MIT
Platform: Mac
Platform: Linux
Classifier: Development Status :: 4 - Beta
Classifier: Programming Language :: Python
Requires-Python: >=3.8
Description-Content-Type: text/x-rst; charset=UTF-8
License-File: LICENSE.txt
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Requires-Dist: reciprocalspaceship
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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

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
