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When DataSet.hkl_to_asu() is called with the anomalous=True flag, reflections are mapped to the Friedel +/- ASU. This makes it useful to construct calls using DataSet.groupby(["H", "K", "L"]) that handle Friedel pairs separately. However, all reflections are only defined as Friedel +/- based on the M/ISYM flag (odd are Friedel+, even. are Friedel-), even if they are centric.
This behavior should be modified to only be used for acentric reflections -- centric reflections should not be considered "Friedel", and should only be mapped to the Friedel-plus ASU. The above example should give identical results for hkl_to_asu() with anomalous=True and anomalous=False.
The text was updated successfully, but these errors were encountered:
When
DataSet.hkl_to_asu()
is called with theanomalous=True
flag, reflections are mapped to the Friedel +/- ASU. This makes it useful to construct calls usingDataSet.groupby(["H", "K", "L"])
that handle Friedel pairs separately. However, all reflections are only defined as Friedel +/- based on the M/ISYM flag (odd are Friedel+, even. are Friedel-), even if they are centric.Example:
Outputs:
This behavior should be modified to only be used for acentric reflections -- centric reflections should not be considered "Friedel", and should only be mapped to the Friedel-plus ASU. The above example should give identical results for
hkl_to_asu()
withanomalous=True
andanomalous=False
.The text was updated successfully, but these errors were encountered: