Rugnux: warn about further lattices only where they are domains of the crystal
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MULTIPLE_LATTICES and EXTRA_LATTICE_INTENSITY_PCT now count DOMAIN, TWIN_DOMAIN and SEGMENTED
lattices only. A FOREIGN lattice (an unrelated cell) is still listed but no longer warned about: it
is as often a wrong main lattice or tNCS as a second crystal (one of the four such sets in the
battery census is a tNCS crystal). On the census this names 25 of 200 rotation sets instead of 29.

Co-Authored-By: Claude Opus 5.5 (1M context) <noreply@anthropic.com>
Claude-Session: https://claude.ai/code/session_01D1G8gJVAy6gp1K5Dz3NE5C
This commit is contained in:
leonarski_fandClaude Opus 5.5 committed 2026-09-25 21:32:14 +02:00
1 parent d481da0474
commit a0518abe62
4 files changed
+27 -14

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@@ -924,6 +924,15 @@ TEST_CASE("ResultReport_LeftoverLattices", "[Diagnostics]") {
CHECK(text.find("EXTRA_LATTICE_1_MISORIENTATION_DEG") == std::string::npos);
CHECK(text.find("MULTIPLE_LATTICES= FALSE") != std::string::npos);
// An unrelated cell is listed but not warned about: it is as often a wrong main lattice or tNCS.
LeftoverLattice foreign{.kind = LeftoverLatticeKind::Foreign, .cell = *result.consensus_cell,
.volume_ratio = 1.34, .misorientation_deg = NAN, .z = 40.0,
.spots_pct = 20.0, .intensity_pct = 30.0, .sweep_concentration = 0.3};
result.leftover_lattices->lattices = {foreign};
text = RenderResultReport("p", "in.h5", x, result);
CHECK(text.find("EXTRA_LATTICE_1_KIND= FOREIGN") != std::string::npos);
CHECK(text.find("MULTIPLE_LATTICES= FALSE") != std::string::npos);
LeftoverLattice domain{.kind = LeftoverLatticeKind::Domain, .cell = *result.consensus_cell,
.volume_ratio = 1.0, .misorientation_deg = 2.7, .z = 250.0,
.spots_pct = 20.0, .intensity_pct = 25.0, .sweep_concentration = 0.3};