Huw Jenkins

Fixes #2621 Format of `.ins` file taken from screenshots in `XPREP` tutorials and matches the 3DED Biotin tutorial.

dials.export format=shelx insufficient precision in esds for small molecule tutorial dataset

2

There is a similar issue to #2620 in `format=shelx` in `dials.export` The `.ins` file has: ``` 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...

Running the small molecule tutorial data has flagged up small issues with the options in `dials.two_theta_refine` to output cell parameters (and their esds) in p4p and CIF format. The result...

relion_particle_subtract resets rlnGroupNumber in (optional) --data star file but uses rlnGroupScaleCorrection from optimiser star.

2

There is a bug in `relion_particle_subtract` when the optional particle star file supplied with the `--data` option contains particles from fewer micrographs than the `run_model.star` referenced from the `run_optimiser.star` star...