dials.spot_counts_per_image: explicitly fail given indexed reflections #1690
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Since behaviour isn't currently well-defined on indexed reflections, ensure that we are only given output of spotfinding.
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The proper fix for this involves resolving #1029 which in turn will generate a lot of work around every step downstream of the indexing. In the interim, this pull request would resolve the issue of user surprise which would be an improvement. If we can resolve the underlying question then the changes in here may need to be reverted, but experience suggests that this is unlikely to happen in short order so justifies @rjgildea work here. |
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I am not happy that this is the best solution, but I respect the point that this is the most pragmatic resolution to the situation we find ourselves in, thanks for making the changes.
I'll tag this commit once merged on #1029 as something which may need to be reverted if we get that far.
| @@ -67,6 +67,12 @@ def run(args=None): | |||
| sys.exit("Only one reflection list may be passed") | |||
| reflections = reflections[0] | |||
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| if "miller_index" in reflections: | |||
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if "miller_index" in reflctions or any(experiments.crystals())
-> catch both outcomes (because I can see someone passing indexed.refl imported.expt or something in response to one of the cases)
if both then maybe
sys.exit("Only unindexed experiments / reflections are currently supported")
So you catch this in one go?
Since behaviour isn't currently well-defined on indexed reflections, ensure that we are only given output of spotfinding.
See also #1689