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Implement resolution truncation between scaling and refinement #17

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merged 8 commits into from
Aug 11, 2023

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dennisbrookner
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This PR:

  • corrects a previous bug/poor behavior where following scaling, the unit cell from the "off" data was used for both datasets. Now, following SCALEIT, the unit cell from the "on" mtz is manually restored.
  • Following SCALEIT, both mtzs ("off" and "scaled on") are truncated to have matching resolution.
  • various changes to the rigid-body refinement wrapper to ensure compatibility between all utilities.

I also continued work on the file cleanup functionality. This will be finished in a future PR which includes a more radical overhaul of how paths are handled.

@dennisbrookner
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I also added a _validate_environment helper utility which provides a more useful error message for when phenix and/or CCP4 is not active.

@dennisbrookner dennisbrookner merged commit c7e790d into main Aug 11, 2023
@dennisbrookner dennisbrookner deleted the scaleit branch August 11, 2023 18:37
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