v1.0.0-rc.179 (#90)

* Rugnux: Stills processing needs only the unit cell and space group beyond what the file records - detector distance, beam centre, tilt, panel placement, saturation level, gain and polarisation plane are found from the images - and is up to twice as fast.
* Rugnux: Stills can be indexed without a GPU, with a CPU implementation of the fast-feedback indexer (macOS, computers without a GPU).
* Rugnux: Rotation and stills data are integrated in the detector's own units with one gain model, improving data from CCD detectors.
* Web frontend: The Rugnux live page shows the placed model with its electron density and anomalous difference map in a Mol* viewer.

Reviewed-on: #90
Co-authored-by: Filip Leonarski <filip.leonarski@psi.ch>

tests/ModelValidationTest.cpp

@@ -596,6 +596,51 @@ TEST_CASE("ModelValidation_FindsTheDatasDescriptionOfTheLattice", "[ModelValidat
     std::filesystem::remove(other_setting);
 }
 
+TEST_CASE("ModelValidation_MapCoefficientsCarryTheAnomalousMap", "[ModelValidation]") {
+    Logger logger("ModelValidation_MapCoefficientsCarryTheAnomalousMap");
+    const auto data_model = WriteTemp("anom_coef_test.pdb", ClusterPdb().c_str());
+    auto obs = ModelReferenceIntensities(ReadModel(data_model), {}, {}, 2.5, logger);
+    REQUIRE(obs.size() > 500);
+    for (size_t i = 0; i < obs.size(); i++) {
+        obs[i].F = std::sqrt(std::max(0.0f, obs[i].I));
+        obs[i].rfree_flag = (i % 20) == 0;
+    }
+    const UnitCell data_cell{.a = 30, .b = 34, .c = 38, .alpha = 90, .beta = 90, .gamma = 90};
+    const gemmi::SpaceGroup *data_sg = gemmi::find_spacegroup_by_name("P 21 21 21");
+
+    // Without the Bijvoet split: no anomalous columns.
+    const auto plain = ValidateAgainstModel(obs, data_cell, ReadModel(data_model), logger, data_sg, false, 1, 1.0);
+    REQUIRE(plain.ok);
+    REQUIRE(plain.maps);
+    CHECK(plain.maps->coefficients.columns.size() == 12);
+
+    // With it: ANOM / PHANOM beside the others, missing on the reflections without a pair.
+    for (size_t i = 0; i < obs.size(); i++)
+        if (i % 3 != 0) {
+            obs[i].F_plus = obs[i].F * 1.02f;
+            obs[i].F_minus = obs[i].F * 0.98f;
+        }
+    const auto anom = ValidateAgainstModel(obs, data_cell, ReadModel(data_model), logger, data_sg, false, 1, 1.0);
+    REQUIRE(anom.ok);
+    REQUIRE(anom.maps);
+    const auto &columns = anom.maps->coefficients.columns;
+    REQUIRE(columns.size() == 14);
+    CHECK(columns[12].label == "ANOM");
+    CHECK(columns[13].label == "PHANOM");
+    size_t present = 0;
+    for (size_t i = 0; i < columns[12].values.size(); i++)
+        if (std::isfinite(columns[12].values[i])) {
+            ++present;
+            CHECK(columns[13].values[i] >= 0.0f);
+            CHECK(columns[13].values[i] < 360.0f);
+        }
+    CHECK(present > 0);
+    CHECK(present < columns[12].values.size());
+    CHECK(static_cast<int>(present) == anom.anomalous_pairs);
+
+    std::filesystem::remove(data_model);
+}
+
 // An alternative indexing is settled by relabelling the DATA into the model's indexing, not by moving
 // the model into the data's: that is what puts every dataset of one crystal form in one convention.
 // Only where a reference has already fixed the data's indexing is the model moved instead.