Kevin Dalton
Kevin Dalton
If a `DataSet` has additional columns besides `["H", "K", "L"]` in the index, unstack anomalous will fail with a `KeyError`. Consider the following example: ```python import numpy as np import...
Often times, I notice that SAD phasing solutions from isomorphous structures don't overlay in real space. This seems to have something to do with the choice of "phase origin". It'd...
As we discussed extensively on the DIALS Slack channel, it is now relatively easy to parse DIALS `.refl` files without `cctbx/DIALS`. Newer versions of DIALS encode reflection tables using `msgpack`...
Right now there is no obvious way to change a `DataSet` instance to a different spacegroup which possibly has a different `basisop` and/or reciprocal asu. For unmerged data, I think...
We do not consistently use the same `dtypes` in functions within `rs.utils`. We should come up with a unified philosophy for how `numpy` `dtypes` are determined for returned values. I...
In #264 , we're adding a second ray dependency. We should refactor the [ray contextmanager](https://github.com/rs-station/reciprocalspaceship/blob/1979862b14b0c41d389d8d769d1facf88af3b046/reciprocalspaceship/io/crystfel.py#L64) out of `io` and enforce its use in ray functions.
This PR uses zero-padding of the direct space measurements to oversample the FFT in `dials.symmetry systematic_absences.method=fourier integrated.{expt,refl}`. This smooths out the Fourier transform and provides more points to condition the...