diff --git a/docs/CHANGELOG.md b/docs/CHANGELOG.md index e2c0875ec..bceb0158a 100644 --- a/docs/CHANGELOG.md +++ b/docs/CHANGELOG.md @@ -1,6 +1,7 @@ # Changelog ## 1.0.0 ### 1.0.0-rc.166 +* `rugnux` writes the unmerged MTZ `_unmerged.mtz` by default; `--no-export-unmerged` skips it. * `jfjoch_viewer` opens PILATUS miniCBF sweeps - naming any frame opens the whole sweep - and can run a processing job on one. * A detector whose stored image is mirrored in Y or mounted at a multiple of 90 degrees can be described as such, in the detector configuration or with `--detector-mirror-y` / `--detector-quarter-turns`, rather than having to be expressed as a detector rotation. * The rotation first pass refines twelve candidate lattices rather than four, so a correct cell that the pre-refinement ranking put fifth is still reached. diff --git a/docs/RUGNUX.md b/docs/RUGNUX.md index f8d7ccc55..40ac207cd 100644 --- a/docs/RUGNUX.md +++ b/docs/RUGNUX.md @@ -245,8 +245,8 @@ rugnux -o quicklook -e 200 dataset_master.h5 # merge as usual, but also keep the per-image file so the data can be re-merged later rugnux -o myrun --write-process-h5 dataset_master.h5 -# also write the unmerged MTZ, to scale and merge the observations with another program -rugnux -o myrun --export-unmerged dataset_master.h5 +# skip the unmerged MTZ (written by default), when only the merged data is wanted +rugnux -o myrun --no-export-unmerged dataset_master.h5 # check the merged data against a known structure: R-work / R-free and maps rugnux -o myrun --model model.pdb dataset_master.h5 @@ -401,8 +401,8 @@ reusing them would hide the spot-finding settings from the lattice search. from systematic absences** (constrained to the indexed lattice symmetry). - `_unmerged.mtz` — the integrated observations *before* merging, as an unmerged MTZ in POINTLESS's column layout, so the data can be scaled and merged by **aimless**, **pointless**, - **careless** or `iotbx.merging_statistics` instead of by rugnux. Written when `--export-unmerged` - asks for it, alongside the merged files and with `--no-merge` too. See + **careless** or `iotbx.merging_statistics` instead of by rugnux. Written by default, alongside the + merged files and with `--no-merge` too; `--no-export-unmerged` skips it. See [The unmerged export](#the-unmerged-export) below. `--export-unmerged-partials` writes `_unmerged_partials.mtz`, one row per image, instead of summing. - `_report.txt` — the **results report**: what the run determined, in a form both a person and @@ -459,13 +459,21 @@ expect. Two properties worth knowing before using it: `_unmerged.mtz` holds every integrated observation, before scaling and merging, in the column layout POINTLESS writes and **aimless**, **pointless**, **careless** and `iotbx.merging_statistics` -read. `--export-unmerged` asks for it, in `--mode mx` and `--mode scale` alike and with `--no-merge` -as well, and it replaces nothing — rugnux still writes its own merged files in the same run. It needs -an output prefix (`-o`). It is off by default because it is the largest file a run produces, larger -on a dense rotation dataset than the merged `.mtz`, `.cif` and `.hkl` put together. +read. It is written by default, in `--mode mx` and `--mode scale` alike and with `--no-merge` as +well, and it replaces nothing — rugnux still writes its own merged files in the same run. It needs an +output prefix (`-o`). It is the largest file a run produces, larger on a dense rotation dataset than +the merged `.mtz`, `.cif` and `.hkl` put together, so a run that only wants the merged numbers — a +regression battery, or a throughput pipeline — turns it off with `--no-export-unmerged`. Use it to scale the data with a different program, to have pointless give an independent opinion on -the space group, or to compare rugnux's merge against another one on identical input. +the space group, or to compare rugnux's merge against another one on identical input. Each sweep's +file is self-contained, so several of them can be handed to pointless and aimless as separate +`HKLIN`s to merge sweeps rugnux does not combine itself. + +> **Trap when combining files.** pointless silently **drops `HKLIN` files whose modification times +> are not in increasing order**, then merges what is left and prints a plausible result. Give them in +> the order they were written, or `touch` them into that order first, and check the file count in its +> log against the number given. **Columns.** `H K L M/ISYM BATCH I SIGI FRACTIONCALC XDET YDET ROT LP FLAG` — POINTLESS's own set — plus four rugnux extras, `DELPHI` (offset from the centre of the rocking curve), `ZETA` (the Lorentz @@ -1027,8 +1035,9 @@ Scaling and merging: | `--reference-column