use gemmi for DataSet.compute_dHKL

rs-station / reciprocalspaceship

Tools for exploring reciprocal space

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

MIT License

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use gemmi for DataSet.compute_dHKL #87

Closed kmdalton closed 3 years ago

kmdalton commented 3 years ago

This PR changes the function used to calculate reflection resolutions in the DataSet.compute_dHKL method. Previously we had used the implementation from rs.utils.cell. From now on, we should use the one provided by gemmi for consistency because they differ slightly in their numerics.