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Calculate and plot a pattern without measured data#198

Merged

AndrewSazonov merged 59 commits into

developeasyscience/diffraction-lib:developfrom

calculation-without-measured-dataeasyscience/diffraction-lib:calculation-without-measured-dataCopy head branch name to clipboard

Jun 10, 2026

Conversation Commits59 (59)Checks Files changed

Merged

Calculate and plot a pattern without measured data#198
AndrewSazonov merged 59 commits into
developfrom
calculation-without-measured-data

Commits

Commits on Jun 9, 2026

Add calculation-without-measured-data implementation plan
AndrewSazonov
committed
Promote calculation-without-measured-data ADR to accepted
AndrewSazonov
committed
Add data_range category package
AndrewSazonov
committed
Expose data_range on experiment items
AndrewSazonov
committed
Add derived sinθ/λ and d-spacing views to data_range
AndrewSazonov
committed
Guard data_range and subsume measured_range
AndrewSazonov
committed
Generate powder calculation grid from data_range
AndrewSazonov
committed
Add calc-without-data guards for single crystal and total
AndrewSazonov
committed
Show background and bragg for calculated-only patterns
AndrewSazonov
committed
Document data_range and calculated-only workflow
AndrewSazonov
committed
Reach Phase 1 review gate
AndrewSazonov
committed
Return live descriptors from data_range axis getters
AndrewSazonov
committed
Omit data_range from CIF when measured data is present
AndrewSazonov
committed
Rebuild generated grid when data_range changes
AndrewSazonov
committed
Raise a clear error for an inverted data_range grid
AndrewSazonov
committed
Use floor semantics so the grid stays within x_max
AndrewSazonov
committed
Cap default CWL 2theta range below the backscattering limit
AndrewSazonov
committed
Reject fitting an experiment without measured data
AndrewSazonov
committed
Write finite placeholders for cryspy calc-only measured loop
AndrewSazonov
committed
Render background on calculated-only patterns
AndrewSazonov
committed
Skip CIF data loop for a generated calc-only grid
AndrewSazonov
committed
Align ADR decision 8 with the deferred Bragg row
AndrewSazonov
committed
Update suggested PR text to shipped calc-only behaviour
AndrewSazonov
committed
Consolidate the has-measured-data predicate on the experiment
AndrewSazonov
committed
Judge measured-data existence on unfiltered points
AndrewSazonov
committed
Judge total-scattering measured data on unfiltered points
AndrewSazonov
committed
Add bkg legend color to the ASCII plotter
AndrewSazonov
committed
Add calculate-without-measured-data tutorials and docs
AndrewSazonov
committed

Commits on Jun 10, 2026

Set d-to-TOF Zero offset in NCAF verification page
AndrewSazonov
committed
Render the Bragg-peaks panel for calculated-only patterns
AndrewSazonov
committed
Use consistent FullProf Zero for TOF verification, drop .sub
AndrewSazonov
committed
Remove orphaned FullProf .sub files from verification suite
AndrewSazonov
committed
Add fullprof_version helper and v8.40 .sum version sources
AndrewSazonov
committed
Restrict pattern comparison to non-excluded regions
AndrewSazonov
committed
Add fullprof_label helper for one-line legend labels
AndrewSazonov
committed
Show FullProf version and excluded regions in TOF pages
AndrewSazonov
committed
Refine ed-28 TOF calculation-without-data tutorial
AndrewSazonov
committed
Update notebooks
AndrewSazonov
committed
Prune FullProf verification projects to needed files
AndrewSazonov
committed
Set calculator type first in verification comparisons
AndrewSazonov
committed
Stop emitting blank JS theme probe during report save
AndrewSazonov
committed
Force recompute so structure edits reflect on calculate
AndrewSazonov
committed
Update tutorials
AndrewSazonov
committed
Remove outdated section on calculating patterns without measured data
AndrewSazonov
committed
Update agreement tolerances and test cases for improved accuracy
AndrewSazonov
committed
Apply sentinel default on CIF load without re-validating
AndrewSazonov
committed
Add support for β-tensor anisotropic displacement parameters
AndrewSazonov
committed
Refresh Without Measured Data tutorials section
AndrewSazonov
committed
Apply pixi run fix auto-fixes
AndrewSazonov
committed
Wrap long doc comments to satisfy lint
AndrewSazonov
committed
Document _require_measured_data argument
AndrewSazonov
committed
Format docs with prettier and regenerate package diagrams
AndrewSazonov
committed
Add unit tests for the data_range category
AndrewSazonov
committed
Serialize NaN numeric values as the CIF unknown marker
AndrewSazonov
committed
Update experiment-base tests for data_range-backed range
AndrewSazonov
committed
Update display tests for calc-only pattern API
AndrewSazonov
committed
Combine None/NaN CIF unknown-marker branches
AndrewSazonov
committed
Add calc-only matrix integration tests for both engines
AndrewSazonov
committed
Mark Phase 2 verification complete in plan
AndrewSazonov
committed

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