Comments (1)
JBGreisman
commented on June 12, 2024
Yep -- I agree that limiting the required knowledge regarding M/ISYM is advantageous. I'm in favor of some sort of anomalous flag that can be given to functions to alter the behavior for Friedels -- to my recollection cctbx does some similar things.
I think it may be preferable to limit this sort of behavior to raise an exception for merged datasets. In my mind the preferred way to store anomalous data for a merged dataset is in a two-column format stored at the plus-Friedel Miller index. In that case, DataSet.stack_anomalous() can be used to remap Friedels to the +/- ASU.
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Related Issues (20)
- module 'reciprocalspaceship.algorithms' has no attribute 'compute_intensity_from_structurefactor' HOT 2
- About the methods naming like "compute_xxx" and "label_xxx" HOT 2
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- provide seed for reproducible creation of Rfree flags HOT 2
- 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
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- Unstack anomalous taking into account Careless repeats HOT 10
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- function for cif file IO and possible support for multi-dataset files HOT 3
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- support for read_precognition() for hkl without anomalous columns HOT 6
- unstack_anomalous makes data that phenix cannot interpret HOT 3
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