Add microstructural size/strain broadening and peak-range cutoff#212
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Expose the automatic peak-range cutoff floor as a public per-experiment peak parameter (cutoff_fwhm_auto_floor, default 1e-6, valid in (0, 1)) on the TOF and CWL peak categories, plumbed to the cryspy calculator dict (profile_wdt_auto_floor). Used only in automatic mode (cutoff_fwhm = 0): raising it speeds up broad/Lorentzian fits, smaller keeps more tail.
Document the investigation into an S/N-aware automatic peak-range cutoff: the current eta-only window does not work equally well across examples and a single global floor cannot satisfy both high-S/N x-ray and low-S/N neutron data. Records the sweep evidence and candidate mechanisms.
AndrewSazonov
added
the
[scope] enhancement
Codecov Report❌ Patch coverage is Additional details and impacted files@@ Coverage Diff @@
## develop #212 +/- ##
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+ Coverage 90.30% 90.34% +0.04%
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Files 284 284
Lines 24540 24664 +124
Branches 2882 2897 +15
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+ Hits 22160 22282 +122
+ Misses 1763 1756 -7
- Partials 617 626 +9
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Adds isotropic microstructural size and strain broadening to the time-of-flight Jorgensen and Jorgensen–Von Dreele peak profiles, so sample size and strain effects can be refined directly against the data.
It also introduces a per-experiment peak-range cutoff (
peak.cutoff_fwhm, mirroring FullProf's WDT) that makes peak calculation markedly faster when enabled, updates the cryspy backend to 0.12.1 — faster, and with a fix for rhombohedral structures whose refinements previously dropped valid reflections — and makes CrysFML raise a clear error for time-of-flight data instead of silently returning an empty pattern.The tutorials, verification pages, feature list, and parameter reference are refreshed throughout to match.