// SPDX-FileCopyrightText: 2026 Filip Leonarski, Paul Scherrer Institute // SPDX-License-Identifier: GPL-3.0-only #include #include #include #include #include "../image_analysis/scale_merge/RfreeFlags.h" namespace { MergedReflection Refl(int h, int k, int l, float d) { MergedReflection r; r.h = h; r.k = k; r.l = l; r.d = d; r.I = 100.0f; r.sigma = 10.0f; return r; } // A spread of reflections with a monotone, mate-consistent d (mates share |hkl|). std::vector Grid(int hmin, int hmax) { std::vector v; for (int h = hmin; h <= hmax; ++h) for (int k = 0; k <= 15; ++k) for (int l = 0; l <= 15; ++l) { if (h == 0 && k == 0 && l == 0) continue; v.push_back(Refl(h, k, l, 60.0f / (1 + h * h + k * k + l * l))); } return v; } double FreeFraction(const std::vector& v) { int n = 0; for (const auto& r : v) n += r.rfree_flag; return static_cast(n) / v.size(); } } TEST_CASE("R-free flags are deterministic and hit the requested fraction", "[rfree]") { auto a = Grid(-15, 15); auto b = a; AssignRfreeFlags(a, 1, 0.05); AssignRfreeFlags(b, 1, 0.05); REQUIRE(a.size() == b.size()); for (size_t i = 0; i < a.size(); ++i) CHECK(a[i].rfree_flag == b[i].rfree_flag); // pure function of the reflection const double frac = FreeFraction(a); CHECK(frac > 0.03); CHECK(frac < 0.08); } TEST_CASE("R-free flags never split a Friedel/Bijvoet pair", "[rfree]") { // Anomalous representation: I(+) and I(-) are separate rows with the same |hkl|. std::vector v; for (int h = 1; h <= 12; ++h) for (int k = 0; k <= 12; ++k) for (int l = 0; l <= 12; ++l) { const float d = 60.0f / (1 + h * h + k * k + l * l); v.push_back(Refl(h, k, l, d)); v.push_back(Refl(-h, -k, -l, d)); } AssignRfreeFlags(v, 1, 0.10); // P1 -> only Friedel relates the mates std::map, bool> flag; for (const auto& r : v) flag[{r.h, r.k, r.l}] = r.rfree_flag; int pairs = 0, split = 0; for (const auto& r : v) { auto it = flag.find({-r.h, -r.k, -r.l}); if (it != flag.end()) { ++pairs; if (it->second != r.rfree_flag) ++split; } } CHECK(pairs > 0); CHECK(split == 0); } TEST_CASE("R-free flags are shared across symmetry equivalents", "[rfree]") { // In P4 (Laue 4/m) (h,k,l) and (-k,h,l) are equivalent and must share a flag. std::vector v; for (int h = -10; h <= 10; ++h) for (int k = -10; k <= 10; ++k) for (int l = 0; l <= 10; ++l) { if (h == 0 && k == 0 && l == 0) continue; v.push_back(Refl(h, k, l, 60.0f / (1 + h * h + k * k + l * l))); } AssignRfreeFlags(v, 75, 0.10); // P4 std::map, bool> flag; for (const auto& r : v) flag[{r.h, r.k, r.l}] = r.rfree_flag; int checked = 0; for (const auto& r : v) { auto it = flag.find({-r.k, r.h, r.l}); // the 4-fold image if (it != flag.end()) { CHECK(it->second == r.rfree_flag); ++checked; } } CHECK(checked > 0); } TEST_CASE("R-free flags are stratified across resolution shells", "[rfree]") { // Reflections in three well-separated resolution bands: each band must get some free flags, // i.e. the free set is not clumped into one shell. std::vector v; for (int i = 0; i < 1000; ++i) { v.push_back(Refl(1 + i, 2, 3, 8.0f)); // low res v.push_back(Refl(2, 1 + i, 3, 4.0f)); // mid res v.push_back(Refl(2, 3, 1 + i, 2.0f)); // high res } AssignRfreeFlags(v, 1, 0.10); int lo = 0, mid = 0, hi = 0; for (const auto& r : v) { if (!r.rfree_flag) continue; if (r.d > 6.0f) ++lo; else if (r.d > 3.0f) ++mid; else ++hi; } CHECK(lo > 0); CHECK(mid > 0); CHECK(hi > 0); } TEST_CASE("R-free fraction of zero flags nothing", "[rfree]") { auto v = Grid(1, 6); AssignRfreeFlags(v, 1, 0.0); for (const auto& r : v) CHECK(!r.rfree_flag); }