docs: the quick start tells the truth about inputs, outputs and the cutoff
A default rotation run writes seven files, not five - the two the list omitted are most of the bytes. The input is any NXmx/EIGER master or miniCBF sweep, which the page said only 350 lines later after twice implying Jungfraujoch data only. The CC1/2-0.30 resolution trim moves up to the quick start, and _image.dat's columns are finally named (ScalingResult.cpp writes a # header). Co-Authored-By: Claude Opus 5 (1M context) <noreply@anthropic.com> Claude-Session: https://claude.ai/code/session_01EFEJG6WBQv8th4UJFNe53N
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@@ -27,8 +27,10 @@ Run it with no arguments to print the usage.
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## Quick start
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Four commands cover most of what people ask of `rugnux`. Each takes the **master** file of a
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Jungfraujoch dataset and names its output files from `-o`:
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Four commands cover most of what people ask of `rugnux`. Each takes the **master** file of the
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dataset — one written by Jungfraujoch, a DECTRIS EIGER master, or an NXmx master written by another
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facility's toolchain; a PILATUS miniCBF sweep works too (see [Input and output](#input-and-output))
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— and names its output files from `-o`:
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```
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# 1. everything from the data - index, integrate, scale and merge with the defaults
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@@ -50,21 +52,33 @@ that, or to lift the per-image loop's default ceiling of 16 workers per GPU.
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Nothing more is needed to pick the workflow: a dataset carrying a **goniometer axis** is processed
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as a rotation sweep, one without as **independent stills**, and scaling and merging run by default
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in both. A run that merges — the default — leaves five files next to each other:
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in both. A rotation run that merges — the default — leaves seven files next to each other:
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```
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myrun.mtz merged intensities + French-Wilson amplitudes, for CCP4 / phenix
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myrun.cif the same, as mmCIF - the self-describing format, and what to deposit
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myrun.hkl the same, as SHELX HKLF 4 - feed this to SHELXC / SHELXD / ANODE
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myrun_unmerged.mtz every observation before scaling, for pointless / aimless / careless -
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the largest file of the run (--no-export-unmerged skips it)
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myrun_P1.mtz the same observations merged in P1, so a wrong space-group call can be
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re-merged or re-refined without reprocessing (--no-p1-crosscheck skips it)
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myrun_report.txt what the run determined: cell, space group, statistics, warnings
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myrun_image.dat one row per image, for plotting how the crystal behaved over the sweep
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```
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The two MTZ extras are most of the bytes a run writes — worth knowing when sizing a scratch
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directory for a campaign, and both have off switches.
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Read `myrun_report.txt` first: it says which space group was chosen and on what evidence, how far
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the data go, and anything that needs attention.
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A few things worth knowing before reaching for more flags:
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- **The written reflections stop where CC½ falls through 0.30.** Every reflection file is
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resolution-trimmed automatically (`--resolution-cutoff cc-logistic`, one shell past the crossing);
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`--resolution-cutoff off` keeps the full measured range, `--scaling-high-resolution` fixes the
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limit by hand. A rugnux file reaching less far than another program's on the same data is usually
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this default at work, not lost data.
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- **Rotation data are best left de novo.** Pinning the cell and space group (recipe 4) is the
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normal thing to do for **serial stills**, where the `ffbidx` indexer needs a cell; on a rotation
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sweep it tends to *degrade* low-symmetry cases, so prefer recipe 1 and let the run determine both
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@@ -210,11 +224,12 @@ rugnux -o myrun /path/to/dataset_master.h5
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```
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`-o myrun` is the prefix every output file is named from and the last argument is the **master** file
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of a Jungfraujoch dataset; `-N` would set the worker-thread count, which otherwise follows the
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of the dataset — any of the formats under [Input and output](#input-and-output), not only one written
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by Jungfraujoch; `-N` would set the worker-thread count, which otherwise follows the
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machine. Nothing is assumed about the crystal
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— the goniometer axis in the file tells rugnux this is a rotation sweep, the unit cell comes from
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indexing the data, the space group from its systematic absences, and the resolution limit from where
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CC1/2 falls off. Progress, statistics and timing go to the terminal, and the five output files land
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CC1/2 falls off. Progress, statistics and timing go to the terminal, and the output files land
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next to each other.
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`myrun_report.txt` is written for a person, top to bottom: it says which space group was chosen and
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@@ -439,6 +454,10 @@ the lattice search.
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- `<prefix>_report.txt` — the **results report**: what the run determined, in a form both a person and
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a beamline script can read. Always written, next to the files above. See
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[The results report](#the-results-report) below.
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- `<prefix>_image.dat` — one row per processed image, whitespace-separated, with a `#` header line
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naming the columns: `image_number scale_G mosaicity_deg wedge_deg cc_to_merge cc_n` — the
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per-image scale, mosaicity, smoothing wedge and correlation-to-merge behind the sweep-quality
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table, ready for gnuplot or numpy.
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Merged statistics (⟨I/σ⟩, CC1/2, completeness, …), the error model and timing are printed to the
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console. By default the written resolution is trimmed automatically where CC1/2 falls off
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