docs: an overview page - what a rugnux run does, in order
The page that did not exist: one paragraph per stage from opening the file to the written reflections, each linking into the data-analysis reference part that carries the depth, with the stills differences at the end. First entry after the landing page, and the landing page says to read it first. Co-Authored-By: Claude Opus 5 (1M context) <noreply@anthropic.com> Claude-Session: https://claude.ai/code/session_01EFEJG6WBQv8th4UJFNe53N
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@@ -113,6 +113,8 @@ A few things worth knowing before reaching for more flags:
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One page per job, so the answer needed is near the top of a short page:
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- [What a rugnux run does](RUGNUX_OVERVIEW.md) — the pipeline from images to merged reflections,
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in order. Read this one first.
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- [Installing rugnux](RUGNUX_INSTALL.md) — packages, the release archive, GPU drivers, building
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from source, hardware.
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- [What rugnux reads](RUGNUX_FORMATS.md) — will it open your data: NXmx / EIGER masters, PILATUS
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# What a rugnux run does
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The map of a run, in the order it happens — one paragraph per stage, each linking into the
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[data-analysis reference](CPU_DATA_ANALYSIS.md) where the algorithm lives. The walk-through is a
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rotation run with the defaults; stills differences are at the end.
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**Open the dataset.** The geometry, wavelength and goniometer come from the file
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([What rugnux reads](RUGNUX_FORMATS.md)). A goniometer axis makes it a rotation run, none makes it
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serial stills — nothing is asked of the user.
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**Pre-scan.** A projection of the first frames (60 by default) finds the beam-stop shadow and masks
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it ([§1.5](CPU_DATA_ANALYSIS_IMAGE.md)), measures the beam centre from the isotropy of the
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scattered background and compares it with the file's ([§1.4](CPU_DATA_ANALYSIS_IMAGE.md)), and
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reads how wide this crystal's spots are, which sets the integration radius
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([§9.5](CPU_DATA_ANALYSIS_INTEGRATION.md)).
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**Spots.** Every image is decoded — on the GPU straight from the compressed chunk
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([§0](CPU_DATA_ANALYSIS_IMAGE.md)) — and one fused pass computes the azimuthal profile and finds
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the spots against each image's own per-resolution-ring noise
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([§2–§3](CPU_DATA_ANALYSIS_IMAGE.md)). The ice-ring score is read off the same profile.
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**Indexing.** The spots of a sample of frames are rotated back to a common crystal frame and the
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FFT search looks for periodicity over thousands of directions; candidate cells are
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Niggli-reduced, classified by Bravais lattice, refined both constrained and triclinic, and decided
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on how many validation frames each actually indexes
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([§4–§7](CPU_DATA_ANALYSIS_INDEXING.md)). A failed pass triggers the discrete rescues — the
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rotation-axis sign, the beam-centre search — before anything is given up on.
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**First integration pass.** At the geometry in the file, every frame is predicted
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([§8](CPU_DATA_ANALYSIS_INTEGRATION.md)) and profile-fit integrated
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([§9](CPU_DATA_ANALYSIS_INTEGRATION.md)); partials are combined into fulls, scaled and merged
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([§10](CPU_DATA_ANALYSIS_INTEGRATION.md)).
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**Geometry post-refinement.** From those reflections the detector distance, beam centre and the
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cell scale / rotation axis are refined over all frames at once, each step committed only if it
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improves a held-out residual ([§7.5](CPU_DATA_ANALYSIS_INDEXING.md)).
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**Second pass.** The sweep is re-indexed de novo and re-integrated at the refined geometry; this
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pass is the canonical output, and a guard compares the two passes and keeps the better one
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(reported as `PASS=` / `PASS_DECISION=` in [the report](RUGNUX_REPORT.md)).
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**Space group.** On the P1 merge of the final pass, the point group is scored operator by operator
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on resolution-normalised intensities and the screw axes and centring are read from the systematic
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absences ([§13.1](CPU_DATA_ANALYSIS_DECISIONS.md)); twinning is checked beside it
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([§13.2](CPU_DATA_ANALYSIS_DECISIONS.md)). `CANNOT_DETERMINE` and an enantiomorphic pair are real
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answers here, not evasions.
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**Scale and merge.** In the determined group: per-frame scales, the cross-validated correction
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surfaces (decay, absorption, modulation), the error model and ISa, outlier rejection, the
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CC½-based resolution cut, the anisotropy description, French–Wilson amplitudes and the R-free
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flags ([§10](CPU_DATA_ANALYSIS_INTEGRATION.md),
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[§13.3–§13.5](CPU_DATA_ANALYSIS_DECISIONS.md)).
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**Write.** The merged `.mtz` / `.cif` / `.hkl`, the unmerged MTZ, the P1 cross-check and the
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results report land next to each other ([Output files](RUGNUX_TUTORIAL.md#output-files)); with
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`--model`, validation runs first and the maps are written too
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([§14](CPU_DATA_ANALYSIS_DECISIONS.md)).
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**Stills instead.** Serial data skip the two-pass machinery: each image is indexed independently
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(with the known-cell `ffbidx` indexer where a cell is given), partiality comes from a per-crystal
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orientation-tilt post-refinement rather than a rocking curve, and a merohedral indexing ambiguity
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has to be broken per image, at integration time, against a reference or a model
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([Advanced ▸ the indexing ambiguity](RUGNUX_ADVANCED.md#the-indexing-ambiguity)).
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@@ -19,6 +19,7 @@ Jungfraujoch is distributed under the GPLv3 license.
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:caption: rugnux — data processing
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RUGNUX
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RUGNUX_OVERVIEW
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RUGNUX_INSTALL
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RUGNUX_FORMATS
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RUGNUX_TUTORIAL
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