Add anomalous flag to DataSet.hkl_to_asu()

rs-station / reciprocalspaceship

Tools for exploring reciprocal space

https://rs-station.github.io/reciprocalspaceship/

MIT License

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Add anomalous flag to DataSet.hkl_to_asu() #20

Closed JBGreisman closed 3 years ago

JBGreisman commented 3 years ago

Fixes #16

This PR adds an anomalous flag to DataSet.hkl_to_asu(). When anomalous=True, reflections are mapped to the Friedel +/- ASU based on whether M/ISYM is even or odd. If anomalous=False, all reflections are mapped to the Friedel-plus ASU.