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Version 2.0

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@kls93 kls93 released this 01 Mar 00:44
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RABDAM version 2:

  • Calculates Bnet-percentile values.
  • Introduces the filter flag to allow users to check their input models meet the requirements for Bnet and Bnet-percentile calculation set out in Shelley & Garman, 2022.
  • Switches over from using PDBCUR to using cctbx to generate a copy of the unit cell. Due to small rounding differences in the xyz coordinates output by the two programs, occasionally this affects the BDamage packing density calculation, and so for some models there are slight differences in the Bnet values output from RABDAM version 2 as compared to RABDAM version 1.