Correct for sample absorption in cylindrical powder diffraction#202
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Codecov Report❌ Patch coverage is Additional details and impacted files@@ Coverage Diff @@
## develop #202 +/- ##
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+ Coverage 90.30% 90.46% +0.16%
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Files 274 280 +6
Lines 23380 23535 +155
Branches 2727 2742 +15
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+ Hits 21113 21291 +178
+ Misses 1693 1664 -29
- Partials 574 580 +6
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Powder samples in a cylindrical (Debye–Scherrer) holder absorb the beam by an amount that varies with scattering angle, slightly distorting the measured peak intensities. EasyDiffraction can now model this: switch it on with
experiment.absorption.type = 'cylinder-hewat'and set the sample'smu_r(absorption coefficient × radius).The correction is applied consistently for both the CrysPy and CrysFML calculation engines and reproduces FullProf's cylindrical correction to four decimal places, removing an intensity mismatch of several percent for absorbing samples — demonstrated on the LaB₆ reference at μR = 0.7, where enabling the correction brings the calculated pattern into agreement with FullProf. Values beyond the validated range are still calculated but now raise a clear warning instead of failing silently.
Time-of-flight and flat-plate geometries are designed for but not yet enabled.