v1.0.0-rc.177 (#87)

* jfjoch_broker: Faster live Rugnux analysis, with the GPU indexers prepared at the start of a collection and kept between collections; Rugnux no longer writes `.ccp4` maps (the map coefficients are in `<prefix>_maps.mtz`).

Reviewed-on: #87
Co-authored-by: Filip Leonarski <filip.leonarski@psi.ch>

tests/ModelValidationTest.cpp

@@ -574,10 +574,9 @@ TEST_CASE("ModelValidation_FindsTheDatasDescriptionOfTheLattice", "[ModelValidat
     const auto moved = ValidateAgainstModel(obs, data_cell, ReadModel(other_setting), logger, data_sg,
                                             /*probe_indexing_ambiguity=*/false, 1, 1.0);
     REQUIRE(moved.ok);
-    // The maps come back in memory: their coefficients always, the maps themselves only when asked for.
+    // The map coefficients come back in memory.
     REQUIRE(moved.maps);
     CHECK(moved.maps->coefficients.columns.size() == 12);
-    CHECK_FALSE(moved.maps->map_2fofc);
     logger.Info("Change of basis test: took {} out of {}, R-work {:.4f}",
                 moved.change_of_basis_op.triplet(), moved.setting_as_read, moved.r_work);
     CHECK_FALSE(moved.change_of_basis_op == gemmi::Op::identity());
@@ -864,6 +863,41 @@ TEST_CASE("ModelValidation_CCModelFollowsTheSignalByShell", "[ModelValidation]")
     std::filesystem::remove(path);
 }
 
+// A warm-up (WarmUpModelValidation) only loads what the GPU loads on first use: the validation after it,
+// which waits for it, gives what it gives without one.
+TEST_CASE("ModelValidation_WarmUpChangesNothing", "[ModelValidation]") {
+    Logger logger("ModelValidation_WarmUpChangesNothing");
+
+    const auto path = WriteTemp("warm_up_test.pdb", ClusterPdb().c_str());
+    auto obs = ModelReferenceIntensities(ReadModel(path), {}, {}, 2.5, logger);
+    REQUIRE(obs.size() > 1000);
+    std::mt19937 rng(20261019);
+    std::normal_distribution<double> normal(0.0, 1.0);
+    for (size_t i = 0; i < obs.size(); i++) {
+        obs[i].I = static_cast<float>(obs[i].I * (1.0 + 0.1 * normal(rng)));
+        obs[i].F = std::sqrt(std::max(0.0f, obs[i].I));
+        obs[i].rfree_flag = (i % 20) == 0;
+    }
+    const UnitCell cell{.a = 30, .b = 34, .c = 38, .alpha = 90, .beta = 90, .gamma = 90};
+    const auto model = std::make_shared<const RugnuxModel>(ReadModel(path));
+    const gemmi::SpaceGroup *sg = gemmi::find_spacegroup_by_name("P 21 21 21");
+
+    const auto cold = ValidateAgainstModel(obs, cell, *model, logger, sg, false, 4);
+    WarmUpModelValidation(model, 4, logger);
+    const auto warm = ValidateAgainstModel(obs, cell, *model, logger, sg, false, 4);
+
+    REQUIRE(cold.ok);
+    REQUIRE(warm.ok);
+    CHECK(warm.r_work == cold.r_work);
+    CHECK(warm.r_free == cold.r_free);
+    CHECK(warm.rigid_body_angle_deg == cold.rigid_body_angle_deg);
+    CHECK(warm.null_r_work_mean == cold.null_r_work_mean);
+    CHECK(warm.null_r_work_sd == cold.null_r_work_sd);
+    CHECK(warm.r_work_sigma == cold.r_work_sigma);
+
+    std::filesystem::remove(path);
+}
+
 // The model path's structure factors come from FFTW; they must be gemmi's own transform to float
 // precision, in the same layout, so prepare_asu_data() reads the same reflections from either.