dials.import_mtz

[dagewa]

A dials.import_mtz facility would be useful to expose data reduction tools to users who have done the integration outside of DIALS.

Questions

• Can we recreate enough of the models from an mtz to do symmetry and scaling?
• Can we override required missing information in a sensible way?

Potential useful starting point; take an existing integrated.expt file and strip its content down to the bare minimum needed for cosym, symmetry, scale and use this to make a test to define the "up-process" dependencies

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[dagewa]

Just want to note a specific use case for this: I want to create a xia2.multiplex jiffy for CCP4 that starts from MTZ files.

[dagewa]

Another specific use case: "to incorporate intensity_explorer.py from dials_scratch to dials.report easily" https://github.com/dials/dials/issues/596#issue-340192319, but that's from 2018 and I don't know if it is still relevant

[jbeilstenedmands]

So the work in progress for this is in the import_mtz branch, which adds a dials.import_mtz command.

Desired minimal functionality I'm aiming for would be to create experiments and reflections from an integrated MTZ file from xia2-3dii and xia2-dials runs. First for single sweep data, but multi-sweep/lattice/wave in a single MTZ is probably not much trickier. If the image template is given, then this can be used to recreate a lot of the dxtbx models. Else most things can be extracted from the mtz, the trickiest thing is probably goniometer settings and conventions. Perhaps a way to help with that is to have a source=xds dials other option so we know how to interpret the relevant values.

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This issue has been automatically marked as stale because it has not had recent activity. The label will be removed automatically if any activity occurs. Thank you for your contributions.