Comments (2)
JBGreisman
commented on July 28, 2024
To better understand your use case, do you mind describing more what you are trying to do?
Based on the code, this should handle anomalous data as long as it is provided in 2-column format. If provided in 1-column format, each reflection will be treated independently. If this is what is happening in your case, you should be able to use DataSet.unstack_anomalous(...) to format your data for use with rs.utils.add_rfree().
This method also doesn't explicitly check that a DataSet object holds merged data, but it is also only intended to be used with data for which DataSet.merged == True.
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DHekstra
commented on July 28, 2024
Thanks. That seems a satisfactory solution.
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Related Issues (20)
- 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
- `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
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