utils: fix rotation_params function and add test.

maintainer: fix shape test and vec_rotate test.

samples/visualization_constraints.py

@@ -52,6 +52,7 @@
     system,
     background_color=[1, 1, 1],
     drag_enabled=True,
+    quality_constraints=200,
     rasterize_resolution=50.0,
     rasterize_pointsize=5,
     camera_position=[150, 25, 25],
@@ -104,7 +105,7 @@
 elif args.shape == "HollowConicalFrustum":
     system.constraints.add(shape=espressomd.shapes.HollowConicalFrustum(
         r1=12, r2=8, length=15.0, thickness=3,
-        axis=[0.0, 0.0, 1.0], center=[25, 25, 25], direction=1),
+        axis=[0.0, 1.0, 1.0], center=[25, 25, 25], direction=1),
         particle_type=0, penetrable=True)
 
 else:

src/shapes/unit_tests/HollowConicalFrustum_test.cpp

@@ -33,6 +33,8 @@ BOOST_AUTO_TEST_CASE(dist_function) {
   constexpr double R1 = 2.0;
   constexpr double R2 = 3.0;
 
+  constexpr double eps = 100 * std::numeric_limits<double>::epsilon();
+
   {
     Shapes::HollowConicalFrustum c;
     c.set_r1(R1);
@@ -45,24 +47,24 @@ BOOST_AUTO_TEST_CASE(dist_function) {
     double dist;
 
     c.calculate_dist(pos, dist, vec);
-    BOOST_TEST(dist == 2.0, boost::test_tools::tolerance(1e-7));
-    BOOST_TEST(dist == vec.norm(), boost::test_tools::tolerance(1e-7));
+    BOOST_CHECK_CLOSE(dist, 2.0, eps);
+    BOOST_CHECK_CLOSE(dist, vec.norm(), eps);
 
     pos = {{R1, 0.0, L / 2.0}};
     c.calculate_dist(pos, dist, vec);
-    BOOST_TEST(dist == 0.0, boost::test_tools::tolerance(1e-7));
-    BOOST_TEST(dist == vec.norm(), boost::test_tools::tolerance(1e-7));
+    BOOST_CHECK_SMALL(dist, eps);
+    BOOST_CHECK_CLOSE(dist, vec.norm(), eps);
 
     pos = {{3.0, 0.0, -L / 2.0}};
     c.calculate_dist(pos, dist, vec);
-    BOOST_TEST(dist == 0.0, boost::test_tools::tolerance(1e-7));
-    BOOST_TEST(dist == vec.norm(), boost::test_tools::tolerance(1e-7));
+    BOOST_CHECK_SMALL(dist, eps);
+    BOOST_CHECK_CLOSE(dist, vec.norm(), eps);
 
     c.set_thickness(1.0);
     c.set_r2(R1);
     pos = {{R1 + 1.0, 0.0, L / 2.0}};
     c.calculate_dist(pos, dist, vec);
-    BOOST_TEST(dist == .5, boost::test_tools::tolerance(1e-7));
+    BOOST_CHECK_CLOSE(dist, .5, eps);
   }
   {
     Shapes::HollowConicalFrustum c;
@@ -76,17 +78,17 @@ BOOST_AUTO_TEST_CASE(dist_function) {
     double dist;
 
     c.calculate_dist(pos, dist, vec);
-    BOOST_TEST(dist == 2.0, boost::test_tools::tolerance(1e-7));
-    BOOST_TEST(dist == vec.norm(), boost::test_tools::tolerance(1e-7));
+    BOOST_CHECK_CLOSE(dist, 2.0, eps);
+    BOOST_CHECK_CLOSE(dist, vec.norm(), eps);
 
     pos = {{L / 2.0, R1, 0.0}};
     c.calculate_dist(pos, dist, vec);
-    BOOST_TEST(dist == 0.0, boost::test_tools::tolerance(1e-7));
-    BOOST_TEST(dist == vec.norm(), boost::test_tools::tolerance(1e-7));
+    BOOST_CHECK_SMALL(dist, eps);
+    BOOST_CHECK_CLOSE(dist, vec.norm(), eps);
 
     pos = {{-L / 2.0, R2, 0.0}};
     c.calculate_dist(pos, dist, vec);
-    BOOST_TEST(dist == 0.0, boost::test_tools::tolerance(1e-7));
-    BOOST_TEST(dist == vec.norm(), boost::test_tools::tolerance(1e-7));
+    BOOST_CHECK_SMALL(dist, eps);
+    BOOST_CHECK_CLOSE(dist, vec.norm(), eps);
   }
 }

src/utils/include/utils/math/vec_rotate.hpp

@@ -60,7 +60,7 @@ inline Vector3d vec_rotate(const Vector3d &axis, double alpha,
 inline std::tuple<double, Vector3d>
 rotation_params(Vector3d const &vec, Vector3d const &target_vec) {
   auto const theta =
-      std::acos(vec * target_vec) / (vec.norm() * target_vec.norm());
+      std::acos(vec * target_vec / (vec.norm() * target_vec.norm()));
   auto const rotation_axis = Utils::vector_product(vec, target_vec).normalize();
   return std::make_tuple(theta, rotation_axis);
 }

src/utils/tests/vec_rotate_test.cpp

@@ -19,7 +19,8 @@
 #define BOOST_TEST_DYN_LINK
 #include <boost/test/unit_test.hpp>
 
-#include "utils/math/vec_rotate.hpp"
+#include <utils/constants.hpp>
+#include <utils/math/vec_rotate.hpp>
 using Utils::vec_rotate;
 
 #include <cmath>
@@ -45,3 +46,15 @@ BOOST_AUTO_TEST_CASE(rotation) {
 
   BOOST_CHECK(rel_diff < std::numeric_limits<double>::epsilon());
 }
+
+BOOST_AUTO_TEST_CASE(rotation_params) {
+  Utils::Vector3d v1 = {1.0, 0.0, 0.0};
+  Utils::Vector3d v2 = {1.0, 1.0, 0.0};
+
+  double angle;
+  Utils::Vector3d rotation_axis;
+  std::tie(angle, rotation_axis) = Utils::rotation_params(v1, v2);
+  BOOST_CHECK_CLOSE(angle, Utils::pi() / 4.0, 1e-7);
+  BOOST_CHECK_SMALL((rotation_axis * v1), 1e-7);
+  BOOST_CHECK_SMALL((rotation_axis * v2), 1e-7);
+}