fix(phys): accumulate epitaxy strain per layer - #68
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Summary
This fixes artificial quasi-Bragg intensity generated by broad, strain-coupled EpitaxyInterface profiles.
Previously, the interface calculated a strain for every structural layer but advanced each complete unit-cell cycle using only the final layer’s strain. For multi-layer cells, this introduced a displacement modulation with the layer-cycle period, leaking intensity into systematic extinctions and anti-Bragg positions.
The interface now:
Calculates the occupancy-weighted physical height of every structural layer.
Accumulates interface positions layer by layer.
Handles the upper and lower materials’ layer spacings independently.
Preserves the existing strain-coupling and bulk-anchoring conventions.
Regression coverage includes an analytic layer-origin test and a RuO₂/TiO₂ CTR test that reproduces the original quasi-Bragg artifact.
Validation
pytest orgui/datautils/xrayutils/test/test_CTRcalc.py: 109 passed, 4 skipped
pytest orgui/datautils/xrayutils/test/test_CTRoptical_profile.py: 28 passed
ruff check orgui/datautils/xrayutils: passed
RuO₂/TiO₂ anti-Bragg amplitude reduced from approximately 0.124 to 0.0101.
FeReO₄/TiO₂ anti-Bragg amplitude reduced from approximately 1.073 to 0.0637.