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rs-station / reciprocalspaceship

Tools for exploring reciprocal space
https://rs-station.github.io/reciprocalspaceship/
MIT License
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keeping track of parent spacegroup symop? #69

Closed DHekstra closed 3 years ago

DHekstra commented 3 years ago

For EF-X experiments in which ON and OFF data are merged in a lower-symmetry and higher symmetry spacegroup for perturbed and unperturbed data sets, respectively, it might be helpful to retain, in some way, the symops that map the lower-sym datasets ASU to the parent ASU, or to otherwise facilitate this mapping by comparing two settings.

JBGreisman commented 3 years ago

I'm not sure I fully understand this request. In general for such a situation it seems that one would have two DataSet objects (one for ON, one for OFF), and that they would have different spacegroup attributes. In that case, it is possible to use the symmetry operations of the higher symmetry DataSet.spacegroup to do such comparisons for the lower symmetry DataSet.

If you had something more specific in mind -- please provide some more details / a more specific example so I can better help.

DHekstra commented 3 years ago

I had a situation in which I wanted to expand a OFF P21 21 21 data set to compare per reflection to the ON P21 1 1 data. I was not sure which sym op would give me the corresponding set of OFF P21 1 1 reflections (I figured it out, but it might be nice to have this stored somewhere).

JBGreisman commented 3 years ago

As we discussed offline, this may be possible to automate, but is tricky to get correct in the general case. I think the best solution for now is to have this be on the user to keep track of.

I also think this analysis is pretty particular to EFX, so a solution to this may be better suited to live outside of rs