Cppxfel: Difference between revisions
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This page is under development. | 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 | ''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 a paper ([http://scripts.iucr.org/cgi-bin/paper?s1600576716006981 Ginn et al J Appl Cryst 2016]). | ||
== Installation == | == Installation == | ||
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Step-by-step tutorials are provided for a 1000-image downloadable data set for CPV17 (structure solution described in [http://dx.doi.org/10.1038/ncomms7435 Ginn et al Nat. Comms. 2015]). The tutorials are divided into several stages: | Step-by-step tutorials are provided for a 1000-image downloadable data set for CPV17 (structure solution described in [http://dx.doi.org/10.1038/ncomms7435 Ginn et al Nat. Comms. 2015]). The tutorials are divided into several stages: | ||
* [[Cppxfel Indexing | Indexing with DIALS]] - cppxfel uses scripts to call on DIALS indexing programs to index individual images. | * [[Cppxfel Indexing with DIALS | Indexing with DIALS]] - cppxfel uses scripts to call on DIALS indexing programs to index individual images. | ||
* [[Cppxfel Indexing | Indexing with ''cppxfel'']] - cppxfel's own indexing algorithm, TakeTwo | |||
* [[Cppxfel Initial Orientation Matrix Refinement]] - performing initial refinement to produce high quality orientation matrices before post-refinement. | * [[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 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 Final Merge]] - producing a final MTZ file for use in structure solution. | ||
* [[Cppxfel Statistics]] - how to assess the quality of the XFEL data processing. | * [[Cppxfel Statistics]] - how to assess the quality of the XFEL data processing. | ||
== Detailed tutorials == | |||
These are some more detailed tutorials on how to make decisions in the ''cppxfel'' pipeline. | |||
* [[Cppxfel spot finding | Spot-finding parameters with DIALS ]] - how to choose the spot-finding parameters which give you the best spots for indexing. | |||
== Reference manual == | == Reference manual == | ||
The associated commands with the tutorials, in addition to several commands not used in the tutorials, are all documented in a [[Cppxfel Reference Manual | reference manual]]. | The associated commands with the tutorials, in addition to several commands not used in the tutorials, are all documented in a [[Cppxfel Reference Manual | reference manual]]. | ||
Latest revision as of 12:23, 8 June 2016
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 a paper (Ginn et al J Appl Cryst 2016).
Installation
Download and 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). In case you wish to update your current version, please follow the updating instructions. Any major changes added to the cppxfel distribution is documented in this change log.
Step-by-step tutorials
Step-by-step tutorials are provided for a 1000-image downloadable data set for CPV17 (structure solution described in Ginn et al Nat. Comms. 2015). The tutorials are divided into several stages:
- Indexing with DIALS - cppxfel uses scripts to call on DIALS indexing programs to index individual images.
- Indexing with cppxfel - cppxfel's own indexing algorithm, TakeTwo
- 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 Statistics - how to assess the quality of the XFEL data processing.
Detailed tutorials
These are some more detailed tutorials on how to make decisions in the cppxfel pipeline.
- Spot-finding parameters with DIALS - how to choose the spot-finding parameters which give you the best spots for indexing.
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.