Comments (1)
This is the current behavior. rs.algorithms.merge()
uses "AIMLESS-style" output for merged data, including N(+)
and N(-)
columns:
> mtz = rs.read_mtz("docs/examples/data/HEWL_unmerged.mtz")
> mtz.head()
BATCH I SIGI PARTIAL
H K L
0 0 4 137 696.5212 87.83294 False
4 520 710.6812 88.107025 False
4 856 672.05634 87.75671 False
4 1239 642.47485 87.90302 False
4 2160 655.71783 87.74394 False
> rs.algorithms.merge(mtz)
IMEAN SIGIMEAN I(+) SIGI(+) I(-) SIGI(-) N(+) N(-)
H K L
0 0 4 661.29987 21.953098 661.29987 21.953098 661.29987 21.953098 16 16
8 3229.6492 105.980934 3229.6492 105.980934 3229.6492 105.980934 16 16
12 1361.8672 43.06085 1361.8672 43.06085 1361.8672 43.06085 16 16
16 4124.393 196.89108 4124.393 196.89108 4124.393 196.89108 8 8
1 0 1 559.3369 8.626299 559.3369 8.626299 559.3369 8.626299 64 64
... ... ... ... ... ... ... ... ...
14 11 20 35.6825 8.251703 NaN NaN 35.6825 8.251703 0 2
10 20 52.386147 10.075351 NaN NaN 52.386147 10.075351 0 2
9 20 122.96966 13.823673 NaN NaN 122.96966 13.823673 0 3
8 20 149.46716 13.995815 NaN NaN 149.46716 13.995815 0 4
11 7 20 25.917196 8.322451 NaN NaN 25.917196 8.322451 0 2
[12542 rows x 8 columns]
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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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