diff --git a/tests/XtalOptimizerTest.cpp b/tests/XtalOptimizerTest.cpp index 188e6d31..5301ab55 100644 --- a/tests/XtalOptimizerTest.cpp +++ b/tests/XtalOptimizerTest.cpp @@ -31,7 +31,7 @@ TEST_CASE("XtalOptimizer") { spots.push_back(SpotToSave{refl.predicted_x, refl.predicted_y}); } - XtalOptimizerData xtal_opt; + XtalOptimizerData xtal_opt{}; xtal_opt.latt = CrystalLattice(40.2,39.4,80.2, 90,91, 89); xtal_opt.geom.BeamX_pxl(1010).BeamY_pxl(995).DetectorDistance_mm(200) .PoniRot1_rad(0.01).PoniRot2_rad(0.02); @@ -84,7 +84,7 @@ TEST_CASE("XtalOptimizer_NoBeamCenter") { spots.push_back(SpotToSave{refl.predicted_x, refl.predicted_y}); } - XtalOptimizerData xtal_opt; + XtalOptimizerData xtal_opt{}; xtal_opt.latt = CrystalLattice(40.2,49.4,80.2, 90,94, 89); xtal_opt.geom.BeamX_pxl(999.8).BeamY_pxl(1000.2).DetectorDistance_mm(200) .PoniRot1_rad(0.01).PoniRot2_rad(0.02); @@ -136,7 +136,7 @@ TEST_CASE("XtalOptimizer_orthorombic") { auto refl = prediction.GetReflections().at(i); spots.push_back(SpotToSave{refl.predicted_x, refl.predicted_y}); } - XtalOptimizerData xtal_opt; + XtalOptimizerData xtal_opt{}; xtal_opt.latt = CrystalLattice(40.2,49.6,80.3, 90,91, 89); xtal_opt.geom.BeamX_pxl(1005).BeamY_pxl(997).DetectorDistance_mm(200) .PoniRot1_rad(0.01).PoniRot2_rad(0.02); @@ -187,11 +187,12 @@ TEST_CASE("XtalOptimizer_triclinic") { auto refl = prediction.GetReflections().at(i); spots.push_back(SpotToSave{refl.predicted_x, refl.predicted_y}); } - XtalOptimizerData xtal_opt; + XtalOptimizerData xtal_opt{}; xtal_opt.latt = CrystalLattice(40.1,54.9,121, 95,97, 99.5); xtal_opt.geom.BeamX_pxl(997).BeamY_pxl(1005).DetectorDistance_mm(200) .PoniRot1_rad(0.01).PoniRot2_rad(0.02); xtal_opt.crystal_system = gemmi::CrystalSystem::Triclinic; + xtal_opt.max_time = 1.0; auto start = std::chrono::high_resolution_clock::now(); REQUIRE(XtalOptimizer(xtal_opt, spots)); auto end = std::chrono::high_resolution_clock::now(); @@ -239,7 +240,7 @@ TEST_CASE("XtalOptimizer_tetragonal") { spots.push_back(SpotToSave{refl.predicted_x, refl.predicted_y}); } - XtalOptimizerData xtal_opt; + XtalOptimizerData xtal_opt{}; xtal_opt.latt = CrystalLattice(40.6,39.3,80.5, 90,91, 89); xtal_opt.geom.BeamX_pxl(1010).BeamY_pxl(995).DetectorDistance_mm(200) .PoniRot1_rad(0.01).PoniRot2_rad(0.02); @@ -290,7 +291,7 @@ TEST_CASE("XtalOptimizer_hexagonal") { spots.push_back(SpotToSave{refl.predicted_x, refl.predicted_y}); } - XtalOptimizerData xtal_opt; + XtalOptimizerData xtal_opt{}; xtal_opt.latt = CrystalLattice(39.5,39.8,70.1, 90,90, 119.5); xtal_opt.geom.BeamX_pxl(1007).BeamY_pxl(990).DetectorDistance_mm(200) .PoniRot1_rad(0.01).PoniRot2_rad(0.02); @@ -343,7 +344,7 @@ TEST_CASE("XtalOptimizer_hexagonal_unconstrained") { spots.push_back(SpotToSave{refl.predicted_x, refl.predicted_y}); } - XtalOptimizerData xtal_opt; + XtalOptimizerData xtal_opt{}; xtal_opt.latt = CrystalLattice(39.9,39.8,70.1, 90,90, 120); xtal_opt.geom.BeamX_pxl(1002).BeamY_pxl(998).DetectorDistance_mm(200) .PoniRot1_rad(0.01).PoniRot2_rad(0.02); @@ -399,7 +400,7 @@ TEST_CASE("XtalOptimizer_cubic") { spots.push_back(SpotToSave{refl.predicted_x, refl.predicted_y}); } - XtalOptimizerData xtal_opt; + XtalOptimizerData xtal_opt{}; xtal_opt.latt = CrystalLattice(Coord(39,0,0), Coord(0, 39.5 / sqrt(2), -40.5 / sqrt(2)), Coord(0, 39.2 / sqrt(2), 39.7 / sqrt(2))); @@ -454,7 +455,7 @@ TEST_CASE("XtalOptimizer_monoclinic") { spots.push_back(SpotToSave{refl.predicted_x, refl.predicted_y}); } - XtalOptimizerData xtal_opt; + XtalOptimizerData xtal_opt{}; xtal_opt.latt = CrystalLattice(49.5, 60.5, 69.8, 90, 113.5, 90); xtal_opt.geom.BeamX_pxl(1007).BeamY_pxl(990).DetectorDistance_mm(200) .PoniRot1_rad(0.01).PoniRot2_rad(0.02); @@ -595,7 +596,7 @@ TEST_CASE("XtalOptimizer_rotation") { } // Seed slightly perturbed geometry and lattice; provide rotation axis for refinement - XtalOptimizerData xtal_opt; + XtalOptimizerData xtal_opt{}; xtal_opt.latt = CrystalLattice(39.7f, 50.6f, 79.6f, 90.0f, 94.5f, 90.5f); xtal_opt.geom.BeamX_pxl(1003).BeamY_pxl(997).DetectorDistance_mm(203.0) .PoniRot1_rad(0.01).PoniRot2_rad(0.02); @@ -679,7 +680,7 @@ TEST_CASE("XtalOptimizer_refine_rotation_axis") { } // Seed slightly perturbed geometry and lattice; provide rotation axis for refinement - XtalOptimizerData xtal_opt; + XtalOptimizerData xtal_opt{}; xtal_opt.latt = CrystalLattice(39.7f, 50.6f, 79.6f, 90.0f, 94.5f, 90.5f); xtal_opt.geom.BeamX_pxl(1003).BeamY_pxl(997).DetectorDistance_mm(200.0) .PoniRot1_rad(0.01).PoniRot2_rad(0.02);