more test cases

test/unit-3d-test.cpp

@@ -363,6 +363,39 @@ BOOST_AUTO_TEST_CASE(symm_2bi3_1, *utf::tolerance(0.1f))
 
 // --------------------------------------------------------------------
 
+
+BOOST_AUTO_TEST_CASE(symm_4wvp_1, *utf::tolerance(0.1f))
+{
+	using namespace cif::literals;
+
+	cif::file f(gTestDir / "4wvp.cif.gz");
+
+	auto &db = f.front();
+	cif::mm::structure s(db);
+
+	cif::spacegroup sg(db);
+	cif::cell c(db);
+
+	cif::point p{ -78.722, 98.528,  11.994 };
+	auto a = s.get_residue("A", 10, "").get_atom_by_atom_id("O");
+
+	auto sp1 = cif::symmetry_copy(a.get_location(), sg, c, "2_565"_symop);
+	BOOST_TEST(sp1.m_x == p.m_x);
+	BOOST_TEST(sp1.m_y == p.m_y);
+	BOOST_TEST(sp1.m_z == p.m_z);
+
+
+
+	const auto &[d, sp, so] = cif::closest_symmetry_copy(sg, c, p, a.get_location());
+
+	BOOST_TEST(d < 1);
+
+}
+
+
+
+// --------------------------------------------------------------------
+
 BOOST_AUTO_TEST_CASE(eigen_1, *utf::tolerance(0.1f))
 {
 	cif::symmetric_matrix4x4<float> m;