Comments (3)
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.
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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).
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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
from reciprocalspaceship.
Related Issues (20)
- Resolving indexing ambiguities when comparing datasets HOT 12
- Add `sample_rate` or `resolution_cutoff` options for `to_reciprocalgrid` HOT 5
- rs.DataSet.assign_resolution_bins ought to return bin edges HOT 1
- Cannot unstack_anomalous with other columns in index
- groupby apply drops cell and spacegroup HOT 2
- `stack_anomalous` inside `groupby` breaks `as_index=False` HOT 1
- Unstack anomalous taking into account Careless repeats HOT 10
- rs.utils.asu.in_asu() does not use the 'anomalous ASU' for stacked anomalous data. HOT 1
- function for cif file IO and possible support for multi-dataset files HOT 3
- `hkl_to_asu` does not annotate M/ISYM field correctly HOT 2
- support for read_precognition() for hkl without anomalous columns HOT 6
- unstack_anomalous makes data that phenix cannot interpret HOT 3
- API reference website display
- Return keys of dictionary in crystfel.py HOT 6
- add_rfree() does not consider Friedel mates HOT 2
- `rs.DataSet.reset_index()` call signature does not match pandas >1.5 HOT 1
- Used pandas.core.ops attribute does not appear to exist HOT 4
- A `rs.cifdump` utility? HOT 1
- No documentation of CrystFEL columns HOT 1
- mean_intensity_by_miller_index should use a grid HOT 1
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