Comments (7)
to avoid that issue, I think we could use an API that returns a new DataSet object (similar to what we do for rs.algorithms.scale_merged_intensities()
.
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I think this is a reasonable request. I agree it should go in rs.algorithms
, and I think it will be important to explicitly specify the assumptions that go into this.
Personally, I don't have a use-case for this, but it seems like a reasonable place to include these equations if they are useful to careless
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Does it seem prudent to give these columns a name that explicitly describes what has been done? Just so as to a) not overwrite existing columns and b) avoid confusion/misinterpretation. Call it like, I_backcalc
or I_fromF
or something snappier and equally informative.
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@kmdalton Could you point me towards a suitable dataset for testing that contains F
/SigF
columns, or even better, contains F
/SigF
and also I
/SigI
two which they could be compared?
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You could send it to me offline, or put I suppose just put it in the tests/data
directory on the intensities-clean
branch
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i believe this file in tests/data/algorithms
fits the bill. As per tests/algorithms/conftest.py, it should be available to tests in the tests/algorithms
namespace under the fixture
: ref_hewl
.
Let me know if that works for you.
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Ah amazing, thanks!
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Related Issues (20)
- 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 8
- 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
- write_mtz SettingWithCopyWarning HOT 2
- Failure to correctly read Miller indices from cctbx-generated MTZ HOT 8
- RS requires set_index(["H","K","L"]) to create a multi_index using rs.DataSet HOT 5
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