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jfjoch_test: Fix XtalOptimizer test
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This commit is contained in:
leonarski_f
2026-04-25 15:13:22 +02:00
parent e7fcaaa03f
commit d21b03a29c
1 changed files with 12 additions and 11 deletions
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tests/XtalOptimizerTest.cpp
+12 -11
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@@ -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);