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On Ubuntu 22.04 in fresh directory:
svn --quiet --non-interactive --trust-server-cert export https://github.com/rlabduke/MolProbity.git/trunk/install_via_bootstrap.sh
Then:
./install_via_boot…
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1) Contain excessive amounts of code
- ~28.2k lines of code (out of a total of 91.4k lines of code for the whole project)
- where appropriate, code should ideally be moved out of the command…
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Having a local .mrc or .map volume file, how can I load and see it? It should be possible since I can do it with the "Open file" button from the viewer https://molstar.org/viewer
I have tried thing…
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Current XCA output assigns two far-separated observations to the same canonical site - on the face of it a mis-assignment.
https://fragalysis.xchem.diamond.ac.uk/viewer/react/projects/1/1
@Conor…
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The first line of a structure.mmcif file is something like "data_xxxx" and the "xxxx" is used for the object name regardless of whether the object argument is present. I'm not familiar enough with the…
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I find the whole concept of "observed criterion" confusing and unnecessary. What are we trying to describe here? When is the last time anyone in MX applied some individual, per-reflection criteria a l…
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One of the goals of `reciprocalspaceship` is to make it easier to compare datasets in reciprocal space. For some spacegroups, indexing ambiguities can confound such comparisons. We should add some fun…
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@ConorFWild says that combi-soaks are handled already in XCA and have been tested with Jasmin's dataset (private DENV target on staging) but @tdudgeon says that the CIF parsing in the collator and ali…
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I'm looking into recent xia2_regression failures, and have noticed a slight divergence between processing results on linux and mac. Traced this back to dials.refine, where the MCD algorithm appears to…
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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 m…