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BusterReflectionsFixer

Quick fix for Ryan's missing buster reflections values

Usage at DLS

For use at DLS metagrate has been set up at /dls/science/groups/i04-1/software/max/BusterReflectionsFixer

To use it:

  1. Load the python environment
source /dls/science/groups/i04-1/software/max/load_py310.sh
  1. See the (barebones) help screen:
$FIXER --help
  1. Get missing values for a specific key from the buster report
$FIXER SOURCE TEMPLATE

  • SOURCE is the path to the directory containing MMCIF's with missing values

  • MODEL_BUILDING is the path to the model building directory

The script will go through every file matching --pattern (default *-x????.mmcif) in the SOURCE directory and look for the --key entry (default _refine_ls_shell.number_reflns_R_free). It will then look for the corresponding buster report in the MODEL_BUILDING subdirectories (named Refine_*-report by default) and grab the value from there.

Outputs are written to a directory called _fixed in the same place as the SOURCE directory