Saxs plot editor#114
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Add shared plotting helpers for Igor-style labels, editable line plots, heatmaps, and stacked histograms. Wire the heatmap editor into cluster dynamics views and vectorize bond/angle measurements used by representative-style plotting workflows.
Add Packmol Docker linking, solvent-shell analysis/building, free-solvent allocation, structure-mode aware Packmol setup, and constraints preview/open helpers. Update the fullrmc UI and tests around the integrated RMC setup flow.
Introduce the representativefinder package, console entry point, run-file workflow, Qt setup/analyzer windows, and representative persistence helpers. Add tests and a performance harness while keeping generated benchmark outputs ignored.
Add a structure-viewer background color control, preserve the selected background across redraws, and cover the behavior in the viewer tests.
Add representative-structure component sources, template metadata capabilities, persisted plot editor state, and 1D/3D Born component workflow integration. Introduce the 3D FFT Born backend/UI and expand project, prefit, electron-density, and SAXS UI tests.
Refresh the docs landing pages, install/setup guides, and user-guide navigation for representative structures, 1D/3D Born workflows, Packmol Docker linking, and updated SAXS/fullrmc terminology.
Run the docformatter hook with Python 3.12 so its untokenize dependency does not build under Python 3.14, where the package setup fails while reading AST constants.
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Summary
representativefinderCLI/UI workflow with project-backed run files, representative persistence, tests, and a performance harness.Validation
git diff --checkpasses.Fixes #109
Fixes #110
Fixes #111