Cppxfel

This page is under development.

cppxfel is a software suite primarily designed to showcase some methods which would benefit from being incorporated into larger XFEL-specific software suites. This suite currently covers the part of the XFEL data processing pipeline which stems from refining indexing solutions to generating merged MTZ files for use in structure refinement. These wiki files cover installation, step-by-step tutorials and a reference manual for each of the commands. This is meant to be read in conjunction with an unpublished paper.

Installation

Installation instructions for cppxfel can be found here. cppxfel relies on a distribution of the cctbx library and Diffraction Integration for Advanced Light Sources (DIALS).

Step-by-step tutorials

Step-by-step tutorials are provided for a 1000-image data set for CPV17 (structure solution described in Ginn et al Nat. Comms. 2015) which can be downloaded. These are divided into several stages:

Indexing with DIALS - cppxfel uses scripts to call on DIALS indexing programs to index individual images. Cppxfel Initial Orientation Matrix Refinement - performing initial refinement to produce high quality orientation matrices before post-refinement. Cppxfel Post-refinement - post-refinement of crystals against a reference data set generated from the previous stage Cppxfel Final Merge - producing a final MTZ file for use in structure solution. Cppxfel Merging statistics - how to assess the quality of the XFEL data processing.

Reference manual

The associated commands with the tutorials, in addition to several commands not used in the tutorials, are all documented in a reference manual.