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AUTOPROC

autoPROC is a set of tools and programs to automate the whole range of steps involved in data processing: analysis of collections of images and image headers, indexing of diffraction images, determination of accurate cell parameters, integration of a series of images, processing of multi-sweep datasets, production of files of intensities and amplitudes in various formats (MTZ, Scalepack), analysis of anomalous signal, automatic determination of most likely space group symmetry.

Website https://www.globalphasing.com/autoproc/
Licenses Site or group licence
Categories Data analysis Crystallography Macromolecular Crystallography
Software Requirements -
Hardware Requirements >* ***ALBA***: : Running on a HPC grid
Platforms Linux
Languages There are no languages associated to this software.
Input Formats TIFF - MARCCD ADSC Rigaku R-AXIS IV MTZ PILATUS
Output Formats PDB ASCII JPEG PNG MTZ
Contact email proc-develop@GlobalPhasing.com
How-to
  • ALBA:

sbatch autoproc.sl

#!/bin/bash 
#SBATCH -N 1 -c 32
#SBATCH --export=ALL
export OMP_NUM_THREADS=32
export PATH="$PATH:/mnt/hpcsoftware/share/XDS-INTEL64_Linux_x86_64"
source /mnt/hpcsoftware/share/ccp4/ccp4-linux64/bin/ccp4.setup-sh
source /mnt/hpcsoftware/share/GPhL/autoPROC/setup.sh
srun process  -d <tmp path for procesing> -Id <testname> ,<path images>,<prefiximages>####.cbf,<# intial range>,<#end range> -nthreads $OMP_NUM_THREADS
  • ESRF:

Installed on the central cluster. Runnable via: >process ... however: Restricted use only. for further information send an e-mail to pxsoft@esrf.fr
Documentation / Tutorials

autoProc Documentation

Tutorial
References

Acta Cryst. (1993). D49, 37-60 G.Bricogne "Direct phase determination by entropy maximization and likelihood ranking: status report and perspectives"
Instruments ID23-1 (ESRF) ID23-2 (ESRF) ID29 (ESRF) ID30A-1 (ESRF) ID30A-3 (ESRF) BL13-XALOC (ALBA) ID30A-2 (ESRF) ID30B (ESRF)
No screenshots have been uploaded for this software.
No example datasets have been uploaded for this software.
This service is provided by the Institut Laue-Langevin