SpaceGroupTest: Fix systematic absences test

2026-03-06 22:27:55 +01:00
parent f1b172a34c
commit 89e5c3e096
3 changed files with 219 additions and 34 deletions
@@ -69,9 +69,10 @@ namespace {
                    if (h == 0 && k == 0 && l == 0)
                        continue;

+                    bool absent = false;
                    gemmi::Op::Miller hkl{{h, k, l}};
                    if (gops.is_systematically_absent(hkl))
-                        continue;
+                        absent = true;

                    const auto [asu, sign_plus] = rasu.to_asu_sign(hkl, gops);
                    if (!sign_plus)
@@ -86,7 +87,7 @@ namespace {
                        .h = h,
                        .k = k,
                        .l = l,
-                        .I = SyntheticIntensityFromAsu(asu),
+                        .I = absent ? 0.0 : SyntheticIntensityFromAsu(asu),
                        .sigma = 1.0,
                        .d = CalcSyntheticD(h, k, l)
                    });
@@ -110,10 +111,13 @@ TEST_CASE("SearchSpaceGroup detects synthetic space groups") {
        {"P 3 2 1", "P321"},
        {"P 4 2 2", "P422"},
        {"P 4 3 2", "P432"},
+        {"P 43 21 2", "P43212"},
        {"P 6 2 2", "P622"},
        {"C 1 2 1", "C2"},
        {"C 2 2 2", "C222"},
        {"I 4 3 2", "I432"},
+        {"I 21 21 21", "I212121"},
+        {"I 2 1 3", "I213"},
    };

    for (const auto& tc : cases) {
@@ -130,8 +134,11 @@ TEST_CASE("SearchSpaceGroup detects synthetic space groups") {
            opt.min_pairs_per_operator = 20;
            opt.min_total_compared = 80;
            opt.test_systematic_absences = true;
-            opt.max_mean_absent_i_over_sigma = 0.1;
-            opt.max_absent_violations = 0;
+            opt.absence_resolution_bins = 10;
+            opt.min_absent_reflections_per_bin = 5;
+            opt.min_allowed_reflections_per_bin = 10;
+            opt.max_absent_to_allowed_i_over_sigma_ratio = 0.05;
+            opt.max_absent_to_allowed_i_over_sigma_ratio_in_any_bin = 0.10;

            const auto result = SearchSpaceGroup(merged, opt);