Added another rotate/translate method to mmcif::Structure

include/cif++/Structure.hpp

@@ -165,6 +165,9 @@ class Atom
 	/// \brief Translate and rotate the position of this atom by \a t and \a q
 	void translateAndRotate(Point t, Quaternion q);
 
+	/// \brief Translate, rotate and translate again the coordinates this atom by \a t1 , \a q and \a t2
+	void translateRotateAndTranslate(Point t1, Quaternion q, Point t2);
+
 	// for direct access to underlying data, be careful!
 	const cif::Row getRow() const			{ return mImpl->mRow; }
 	const cif::Row getRowAniso() const;
@@ -609,6 +612,9 @@ class Structure
 	/// \brief Translate and rotate the coordinates of all atoms in the structure by \a t and \a q
 	void translateAndRotate(Point t, Quaternion q);
 
+	/// \brief Translate, rotate and translate again the coordinates of all atoms in the structure by \a t1 , \a q and \a t2
+	void translateRotateAndTranslate(Point t1, Quaternion q, Point t2);
+
 	const std::vector<Residue> &getNonPolymers() const { return mNonPolymers; }
 	const std::vector<Residue> &getBranchResidues() const { return mBranchResidues; }
 

src/Structure.cpp

@@ -458,6 +458,15 @@ void Atom::translateAndRotate(Point t, Quaternion q)
 	location(loc);
 }
 
+void Atom::translateRotateAndTranslate(Point t1, Quaternion q, Point t2)
+{
+	auto loc = location();
+	loc += t1;
+	loc.rotate(q);
+	loc += t2;
+	location(loc);
+}
+
 bool Atom::operator==(const Atom &rhs) const
 {
 	return mImpl == rhs.mImpl or
@@ -2198,4 +2207,10 @@ void Structure::translateAndRotate(Point t, Quaternion q)
 		a.translateAndRotate(t, q);
 }
 
+void Structure::translateRotateAndTranslate(Point t1, Quaternion q, Point t2)
+{
+	for (auto &a : mAtoms)
+		a.translateRotateAndTranslate(t1, q, t2);
+}
+
 } // namespace mmcif

test/structure-test.cpp

@@ -179,3 +179,23 @@ _struct_asym.details                       ?
 				<< structure.getFile().data() << std::endl;
 	}
 }
+
+// // --------------------------------------------------------------------
+
+// BOOST_AUTO_TEST_CASE(test_load_1)
+// {
+// 	mmcif::File cf(gTestDir / "5v3g.cif.gz");
+// 	mmcif::Structure s(cf);
+
+// 	for (auto &poly : s.polymers())
+// 	{
+// 		std::cout << std::string(80, '=') << std::endl;
+// 		for (auto &res : poly)
+// 		{
+// 			std::cout << res << std::endl;
+
+// 			for (auto &atom : res.atoms())
+// 				std::cout << "  " << atom << std::endl;
+// 		}
+// 	}
+// }