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Easily output merged MTZ #179

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dagewa opened this issue Jul 21, 2021 · 2 comments · Fixed by #182
Closed

Easily output merged MTZ #179

dagewa opened this issue Jul 21, 2021 · 2 comments · Fixed by #182

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@dagewa
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dagewa commented Jul 21, 2021

DUI does not make it very easy to get a merged MTZ, so CCP4 users are having to run an Aimless "only merge" job after getting scaled.mtz from DUI for downstream steps. A simple solution would be to add another checkbox to the export task to perform merging if scaled intensities are selected .

@jbeilstenedmands
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Another option would be checkboxes for the dials.scale job, as both the unmerged and merged mtz files can be generated there too.

@dagewa
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dagewa commented Jul 21, 2021

This is true, but the DUI workflow kind of pushes the user towards an explicit export. Whether that is right or not is debatable...

@dagewa dagewa mentioned this issue Nov 5, 2021
dagewa added a commit that referenced this issue Nov 12, 2021
* Run dials.merge instead of dials.export when requested. Fixes #179
* Use QFileDialog to select output MTZ name. Fixes #147 and #181
* Replace output.json with manifest.json, which tracks full paths of
  MTZs, their types (integrated|scaled|merged) and the associated
  report HTML
* Remove attempt to automatically set filename, which was fragile
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