Huw Jenkins

Also how are you going from XDS_ASCII -> SHELX HKLF format - it looks from the plot from Olex2 that the XDS intensities are much larger than the ones from...

In my experience XSCALE always results in very large intensities - there'll be a line in `XSCALE.LP` with something like ``` FACTOR TO PLACE ALL DATA SETS TO AN APPROXIMATE...

Probably I should change `format=shelx` option in `dials.export` to do this too - I think based on the various fixes to `iotbx/shelx/hklf.py` over the years I now understand exactly what...

possibly the file contains `999999.` which is the maximum that column can contain and still leave a space after `l` but yes it looks like both XSCALE and XDSCONV are...

@dagewa I think your script should really filter the reflection table by `refl.get_flags(refl.flags.scaled)`. I just tested this on some of our ED data and this behaviour gave me quite a...

@dagewa - I looked a bit more at this with our biotin ED datasets on zenodo. I think there are 2 different issues here. The MX cases where you are...

Here's my analysis. The data are `biotin_xtal{1..5}.tar.xz` from [here](https://zenodo.org/records/4895412). Process with [this](https://gist.github.com/huwjenkins/5f5cf79e8bda6b1b9b207392345f64e5) script. Colour series is orange, blue, green, pink, yellow for datasets 0-4 (xtal1 to xtal5) ## `min_Ih=25`: ```...

Comparison with `xia2.to_shelx`: `dials.export scaled.refl refined_cell.expt format=shelx composition="CHNOS"`: ``` TITL 19 in P212121 CELL 0.68890 5.4217 8.1333 12.0225 90.000 90.000 90.000 ZERR 4.000 0.0000 0.0000 0.0001 0.000 0.000 0.000 LATT...

@graeme-winter - I'd be happy to remove `_parse_compound()` and the `composition` option. My opinion is `dials.export` should write a `.ins` that contains the minimal input required for this file to...

ok. One other thought was perhaps making the option `scatterers` and then the user supplies a list of elements. I think this could be used in combination with `.type =...