X-ray polarization optics and broader CrysFML engine support#211
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AndrewSazonov wants to merge 39 commits into
Open
X-ray polarization optics and broader CrysFML engine support#211AndrewSazonov wants to merge 39 commits into
AndrewSazonov wants to merge 39 commits into
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Relocate the calculator-independent absorption and polarization corrections out of the calculators (engines) package into a sibling analysis/corrections/ package, completing the import rename begun in the review-fix commit. Add an accepted ADR recording the placement and the shared apply(y, experiment) contract. No public API or behaviour change.
…s and structure models
… NCAF, Ni, Si, and NaCl
Add a top "Refinement" note to every verification notebook stating what is adjusted (scale, profile terms, or none) and flag known differences. Align notebook and index names with the Features page, and clarify that PDF references come from a direct diffpy.pdffit2 call (not FullProf) and that the Kα1/Kα2 doublet is an EasyDiffraction-level implementation. Give the Y2O3 isotropic-ADP example realistic Biso values (Y 0.30, O 0.50) and regenerate its FullProf reference. Name the NCAF TOF page as the Gaussian case (Lorentzian terms forced to zero). Remove stray fort.77. Update the published Features matrix for current-branch state.
AndrewSazonov
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[scope] enhancement
Codecov Report✅ All modified and coverable lines are covered by tests. Additional details and impacted files@@ Coverage Diff @@
## develop #211 +/- ##
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- Coverage 90.38% 90.30% -0.09%
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Files 284 284
Lines 24367 24540 +173
Branches 2860 2882 +22
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+ Hits 22024 22160 +136
- Misses 1742 1763 +21
- Partials 601 617 +16
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PdffitCalculator now sets pscale to 1.0 and the linked-structure scale is applied in TotalData._update, so the refined PDF scale parameters land at new values while fit quality is unchanged. Update the three affected tutorial baselines (pdf-nacl-xrd, pdf-si-nomad, joint-si-bragg-pdf).
Add per-engine status icons and inline verification/cross-ref links, fix the section heading levels so the in-page table of contents lists every section, and give the capability matrices a uniform, compact column layout (equal narrow LIB/CLI/APP columns via a scoped md_in_html wrapper). Link to the Features page from the Introduction.
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Adds an X-ray Lorentz-polarization correction with configurable monochromator optics for constant-wavelength powder data.
Expands the CrysFML calculation engine so it handles constant-wavelength powder more fully — X-ray patterns, the Thompson-Cox-Hastings profile with Finger-Cox-Jephcoat asymmetry, and Kα₁/Kα₂ doublets — as an alternative to CrysPy.
Adds a new Features page giving an at-a-glance overview of what EasyDiffraction supports across the library, command line, and application (and how each capability maps to FullProf settings), and substantially expands the Verification section with new examples that cross-check results against FullProf (Bragg) and diffpy (pair distribution functions).