Rugnux report: low warning thresholds, worded as prompts to check; ice apart from powder

Owner decision: a warning is a prompt to check and must catch the real cases (9min) at the
cost of some spurious ones. The physically motivated corrections stay (<|L|> outside its
physical range is not twinning; a single sweep's indexing choice; NO_LATTICE on rotation;
the no-crystal report); thresholds raised only to cut noise come back down:

- SUPERCELL_POSSIBLE warns wherever the class measures and rocks (as before rc173's audit
  fix), worded as "check the cell", naming weak ordered intensity of a correct cell and spots
  of further lattice domains as the other readings. 9min (rock 4.2%) warns again.
- LATTICE_TRANSLATION warns on every admitted vector (>=75% of the origin); below 90% the
  wording names a very strong pseudo-translation as the other reading.
- PSEUDO_TRANSLATION warns on every detection; below a 20% peak it is worded as weak, check.
- SWEEP_GAPS warns where the degraded ranges cover at least 1% of the sweep (the 4 sets of 77
  below that had 1-2 frames, 0.4-0.6% of the sweep).
- Powder rings are split between hexagonal-ice positions and the rest (MeasurePowderRings,
  report-only fields); ICE_RINGS and POWDER_RINGS warn separately from 5% of the spots, and
  ICE_RINGS also where the merge's ice gate found ice.

Co-Authored-By: Claude Opus 5.5 (1M context) <noreply@anthropic.com>
Claude-Session: https://claude.ai/code/session_01D1G8gJVAy6gp1K5Dz3NE5C

tests/ResultReportTest.cpp

@@ -824,23 +824,22 @@ TEST_CASE("ResultReport_TranslationalNCS", "[Diagnostics]") {
     CHECK(lat.find("\nPATHOLOGY_FLAGS= LATTICE_TRANSLATION\n") != std::string::npos);
     CHECK(lat.find("\nTNCS_SUBLATTICE=") == std::string::npos);
 
-    // Admitted at 75% but short of a lattice translation's height: the claim is a very strong
-    // pseudo-translation, which is what molecular replacement has to be told.
+    // Admitted at 75% but short of a lattice translation's height: still a prompt to check, and the
+    // wording names the very strong pseudo-translation as the other reading.
     result.tncs.undeclared_lattice_translation_pct = {80.0};
     const auto strong = RenderResultReport("prefix", "in.h5", x, result);
-    CHECK(strong.find("\nPATHOLOGY_FLAGS= PSEUDO_TRANSLATION\n") != std::string::npos);
-    CHECK(strong.find("VERY STRONG, nearly a lattice translation") != std::string::npos);
-    CHECK(strong.find("invariant under the translation") == std::string::npos);
+    CHECK(strong.find("\nPATHOLOGY_FLAGS= LATTICE_TRANSLATION\n") != std::string::npos);
+    CHECK(strong.find("or a very strong pseudo-translation") != std::string::npos);
 
-    // Significant, but a peak this weak is not one molecular replacement needs declared.
+    // Significant but weak: warned about, and worded as a check.
     result.tncs.undeclared_lattice_translations.clear();
     result.tncs.undeclared_lattice_translation_pct.clear();
     result.tncs.detected = true;
     result.tncs.peak_percent = 8.1;
     const auto weak = RenderResultReport("prefix", "in.h5", x, result);
     CHECK(weak.find("\nTNCS_DETECTED= TRUE\n") != std::string::npos);
-    CHECK(weak.find("PSEUDO_TRANSLATION") == std::string::npos);
-    CHECK(weak.find("weak - below the 20% that matters for molecular replacement") != std::string::npos);
+    CHECK(weak.find("\nPATHOLOGY_FLAGS= PSEUDO_TRANSLATION\n") != std::string::npos);
+    CHECK(weak.find("significant but weak; check whether molecular replacement needs it declared") != std::string::npos);
 }
 
 TEST_CASE("ResultReport_GeometryNotConverged", "[Diagnostics]") {
@@ -982,7 +981,7 @@ TEST_CASE("ResultReport_Mosaicity", "[Diagnostics]") {
     CHECK(text.find("Mosaicity          0.091 deg") != std::string::npos);
 }
 
-TEST_CASE("ResultReport_SupercellDemoted", "[Diagnostics]") {
+TEST_CASE("ResultReport_SupercellCheck", "[Diagnostics]") {
     DiffractionExperiment x(DetJF(1));
     ProcessResult result;
     result.consensus_cell = UnitCell{.a = 50.0f, .b = 60.0f, .c = 70.0f,
@@ -997,11 +996,12 @@ TEST_CASE("ResultReport_SupercellDemoted", "[Diagnostics]") {
     sc.doubled_cell = UnitCell{.a = 50.0f, .b = 60.0f, .c = 140.0f, .alpha = 90.0f, .beta = 90.0f, .gamma = 90.0f};
     result.supercell = sc;
 
-    // Possible, as correct sub-cells also read: stated, not warned about.
+    // A weak rocking part, as a real doubled cell can show: a prompt to check, worded as one.
     auto text = RenderResultReport("p", "in.h5", x, result);
     CHECK(text.find("\nSUPERCELL_POSSIBLE= TRUE\n") != std::string::npos);
-    CHECK(text.find("\nPATHOLOGY_FLAGS= NONE\n") != std::string::npos);
-    CHECK(text.find("weak Bragg-like intensity in class 0 0 1") != std::string::npos);
+    CHECK(text.find("\nPATHOLOGY_FLAGS= SUPERCELL_POSSIBLE\n") != std::string::npos);
+    CHECK(text.find("POSSIBLE, check - class 0 0 1") != std::string::npos);
+    CHECK(text.find("WARNING: Check the cell") != std::string::npos);
     CHECK(text.find("may put spots there") == std::string::npos);
 
     // Further domains of the crystal can put spots on the half-integer nodes, and the line says so.
@@ -1013,12 +1013,13 @@ TEST_CASE("ResultReport_SupercellDemoted", "[Diagnostics]") {
     result.leftover_lattices = census;
     text = RenderResultReport("p", "in.h5", x, result);
     CHECK(text.find("the further lattice domains found may put spots there") != std::string::npos);
+    CHECK(text.find("spots of the further lattice domains found landing on those positions") != std::string::npos);
 
-    // A rocking part no correct sub-cell reached is a condition.
-    result.supercell->rock_pct = 29.0;
+    // Not measured to rock: no indication.
+    result.supercell->rock_pct = 1.0;
     text = RenderResultReport("p", "in.h5", x, result);
-    CHECK(text.find("\nPATHOLOGY_FLAGS= SUPERCELL_POSSIBLE\n") != std::string::npos);
-    CHECK(text.find("POSSIBLE - class 0 0 1 rocks like Bragg reflections (29.0%)") != std::string::npos);
+    CHECK(text.find("Supercell          no indication") != std::string::npos);
+    CHECK(text.find("\nPATHOLOGY_FLAGS= NONE\n") != std::string::npos);
 }
 
 TEST_CASE("ResultReport_TwinningOutsidePhysicalRange", "[Diagnostics]") {
@@ -1099,23 +1100,31 @@ TEST_CASE("ResultReport_PowderAndIce", "[Diagnostics]") {
     CHECK(text.find("ICE_RINGS_DETECTED") == std::string::npos);
 
     result.powder.rings_q_recipA = {1.61f, 1.71f, 1.82f};
-    result.powder.spot_fraction = 0.20f;
+    result.powder.spot_fraction = 0.04f;
+    result.powder.ice_ring_count = 2;
+    result.powder.ice_spot_fraction = 0.03f;
+    result.powder.non_ice_spot_fraction = 0.01f;
     result.ice_ring_score = 2.69f;
     result.ice_spot_ratio = 1.08f;
     result.ice_rings_detected = true;
     result.ice_flagged_fraction = 0.257;
     text = RenderResultReport("p", "in.h5", x, result);
-    CHECK(text.find("Powder             3 rings holding 20% of the spots found") != std::string::npos);
+    CHECK(text.find("Powder             3 rings holding 4% of the spots found - 2 ice (3%), 1 other (1%)") != std::string::npos);
     CHECK(text.find("\nICE_RINGS_DETECTED= TRUE\n") != std::string::npos);
     CHECK(text.find("\nICE_REFLECTIONS_ON_RINGS_PCT= 25.7\n") != std::string::npos);
     CHECK(text.find("Ice                rings DETECTED: the 25.7% of the reflections") != std::string::npos);
-    CHECK(text.find("POWDER_RINGS ") == std::string::npos);
-    CHECK(text.find("\nPATHOLOGY_FLAGS= NONE\n") != std::string::npos);
+    // The merge found ice: a prompt to check the ice shells, and not a powder warning.
+    CHECK(text.find("\nPATHOLOGY_FLAGS= ICE_RINGS\n") != std::string::npos);
 
-    // Most of the spots on rings is a condition.
-    result.powder.spot_fraction = 0.74f;
+    // Rings that are not ice are a separate prompt, in their own words.
+    result.ice_rings_detected = false;
+    result.powder.non_ice_spot_fraction = 0.20f;
     text = RenderResultReport("p", "in.h5", x, result);
     CHECK(text.find("\nPATHOLOGY_FLAGS= POWDER_RINGS\n") != std::string::npos);
+    CHECK(text.find("Powder rings that are not ice: 1 rings hold 20%") != std::string::npos);
+    result.powder.ice_spot_fraction = 0.30f;
+    text = RenderResultReport("p", "in.h5", x, result);
+    CHECK(text.find("\nPATHOLOGY_FLAGS= ICE_RINGS POWDER_RINGS\n") != std::string::npos);
 }
 
 TEST_CASE("ResultReport_SweepGapsMaterial", "[Diagnostics]") {