Export merged

[dagewa]

This is intended to fix #179 but ended up more complicated than I expected. To get merged MTZs I had to get DUI to run dials.merge instead of dials.export. DUI takes a lot of control over what commands can be run and has various bits of special case handling, not all of which I understand.

There are still some bugs in this area (like #181 and #147) but I don't think these have been introduced here, just remain unfixed.

[dagewa]

Ok, this is in a slightly better state now.

• The option to select scaled intensities is only available if there is a dials.scale job up the tree
• The option to select merged reflections is only available if scaled intensities are selected
• The filename must now be chosen by a dialog that will additionally warn if going to overwrite

I could not figure out how to disable the Run button prior to a filename being selected. As a result, you still start with a default filename (integrated.mtz or scaled.mtz) and I left the red warning text in place in case this is going to overwrite a file. As a result you get warned twice if you use the dialog to select an existing filename. Oh well, to be sure, to be sure.

This needs a bit of testing over the next week.

[dagewa]

Oh, another thing: because the file dialogue allows the user to write the file anywhere they like, not just in dui_files/, the full path is now displayed. It might be better to disallow directory navigation in the file chooser (if I can figure out how). Writing outside dui_files/ might break other things (like i2 and Cloud integration)

[dagewa]

In discussion with Eugene and Kyle, I have now changed the MTZ copying behaviour, and recording of filenames in output.json, to a new mechanism that records file path and type (integrated|scaled|merged) in manifest.json. The automatic setting of filenames was partially broken and in the end I just removed it. The MTZ output name defaults to dui_output.mtz unless changed by the user.

[luisodls]

Is ok by me...

I pass the torch to David on this, as this week is not the best one for me and David is more in touch with the developers of CCP4 cloud.

Thanks

L

---

From: David Waterman @.> Sent: 08 November 2021 17:17 To: ccp4/DUI @.> Cc: Fuentes-Montero, Luis (DLSLtd,RAL,LSCI) @.>; Review requested @.> Subject: Re: [ccp4/DUI] Export merged (PR #182)

In discussion with Eugene and Kyle, I have now changed the MTZ copying and recording in output.json to a new mechanism that records file path and type (integrated|scaled|merged) in manifest.json. The automatic setting of filenames was partially broken and in the end I just removed it. The MTZ output name defaults to dui_output.mtz unless changed by the user.

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[dagewa]

Thanks @luisodls. I'll merge now and make a release. I think DUI is working well enough now in my hands for the workshop