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title: Laue-DIALS for Pink-Beam Crystallography
subtitle: New Preprint for Laue-DIALS Software
author: Rick A. Hewitt
usemathjax: true
---

### Introduction
Crystallography has often been limited to monochromatic light sources because of the complications a pink beam brings for data analysis. Some software, including tools like [PinkIndexer](https://journals.iucr.org/a/issues/2020/02/00/ae5078/index.html) and [Precognition](https://biocars.uchicago.edu/facilities/software/precognition-documentation/) have been used to analyze these data in the past, but here we present a new package called [Laue-DIALS](https://rs-station.github.io/laue-dials/), and you can find the recently published preprint [on bioRxiv](https://www.biorxiv.org/content/10.1101/2024.07.23.604358v1)! Polychromatic crystallography has characteristics that make it particularly apt for time-resolved experiments and can help to maximize signal with fewer images. It can also render partiality a non-issue by capturing full reflections on single still images. We hope that the use of the (free and open-source!) Laue-DIALS software will encourage and enable the use of polychromatic crystallography experiments.

{:image: style="margin-right: 25%;margin-left: 25%;width: 50%"}
{:caption: style="display: inline-block;padding: 0 15%;"}

![Reciprocal lattice points in the Laue case](/assets/posts/2024-08-07-laue-dials-preprint.md/laue_rlp.png){: image}
*Full reflections from Laue pink-beam crystallography vs monochromatic stills and rotations from [Hewitt et al](https://www.biorxiv.org/content/10.1101/2024.07.23.604358v1). [(CC-BY-NC license)](https://creativecommons.org/licenses/by/4.0/)*{: caption}
![Reciprocal lattice points in the Laue case](/assets/posts/2024-08-07-laue-dials-preprint.md/laue_rlp.png){: .blog-image-wide}
*Full reflections from Laue pink-beam crystallography vs monochromatic stills and rotations from [Hewitt et al](https://www.biorxiv.org/content/10.1101/2024.07.23.604358v1). [(CC-BY-NC license)](https://creativecommons.org/licenses/by/4.0/)*{: .blog-caption}

Laue-DIALS is currently able to handle single-crystal fixed-target datasets, with development to extend to serial crystallography rapidly underway! Installing Laue-DIALS just requires a [DIALS installation](https://dials.github.io/installation.html) and then running `pip install laue-dials`. All of the analyses in the preprint were performed using `DIALS v3.17.0` and `Laue-DIALS v0.4`.

### Quick Tutorial
Laue-DIALS has a variety of tutorial notebooks. Each analysis in the preprint was performed with a notebook that can be found [in the associated deposition on Zenodo](https://zenodo.org/records/12761162). A data download script is provided to download any desired raw data from [SBGrid](https://sbgrid.org) (simulated data is high-volume and available on request!). A routine data analysis pipeline is described by the following figure:

{:image: style="margin-right: 25%;margin-left: 25%;width: 50%"}
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![Laue-DIALS Pipeline](/assets/posts/2024-08-07-laue-dials-preprint.md/laue-dials-pipeline.png){: image}
*Basic Laue-DIALS analysis pipeline from [Hewitt et al](https://www.biorxiv.org/content/10.1101/2024.07.23.604358v1). [(CC-BY-NC license)](https://creativecommons.org/licenses/by/4.0/)*{: caption}
![Laue-DIALS Pipeline](/assets/posts/2024-08-07-laue-dials-preprint.md/laue-dials-pipeline.png){: .blog-image-narrow}
*Basic Laue-DIALS analysis pipeline from [Hewitt et al](https://www.biorxiv.org/content/10.1101/2024.07.23.604358v1). [(CC-BY-NC license)](https://creativecommons.org/licenses/by/4.0/)*{: .blog-caption}

There are also useful command-line utilities like `laue.plot_wavelengths` and `laue.compute_rmsds`, which are particularly useful as benchmark tools for quality after geometric refinement. The full Laue-DIALS command-line interface is described with all arguments [in our online documentation](https://rs-station.github.io/laue-dials/cli/functions.html). The nature of these programs also make them easy to apply to several passes of data via bash scripting (as seen in the deposition tutorials).

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