combine translate and rotate in a single call

include/cif++/Structure.hpp

@@ -162,6 +162,9 @@ class Atom
 	/// \brief Rotate the position of this atom by \a q
 	void rotate(Quaternion q);
 
+	/// \brief Translate and rotate the position of this atom by \a t and \a q
+	void translateAndRotate(Point t, Quaternion q);
+
 	// for direct access to underlying data, be careful!
 	const cif::Row getRow() const			{ return mImpl->mRow; }
 	const cif::Row getRowAniso() const;
@@ -603,6 +606,9 @@ class Structure
 	/// \brief Rotate the coordinates of all atoms in the structure by \a q
 	void rotate(Quaternion t);
 
+	/// \brief Translate and rotate the coordinates of all atoms in the structure by \a t and \a q
+	void translateAndRotate(Point t, Quaternion q);
+
 	const std::vector<Residue> &getNonPolymers() const { return mNonPolymers; }
 	const std::vector<Residue> &getBranchResidues() const { return mBranchResidues; }
 

src/Structure.cpp

@@ -295,12 +295,9 @@ void Atom::AtomImpl::moveTo(const Point &p)
 
 	if (not mClone)
 	{
-		// set_property("Cartn_x", std::to_string(p.getX()));
-		// set_property("Cartn_y", std::to_string(p.getY()));
-		// set_property("Cartn_z", std::to_string(p.getZ()));
-		mRow.assign("Cartn_x", std::to_string(p.getX()), true);
-		mRow.assign("Cartn_y", std::to_string(p.getY()), true);
-		mRow.assign("Cartn_z", std::to_string(p.getZ()), true);
+		mRow.assign("Cartn_x", std::to_string(p.getX()), false, false);
+		mRow.assign("Cartn_y", std::to_string(p.getY()), false, false);
+		mRow.assign("Cartn_z", std::to_string(p.getZ()), false, false);
 	}
 
 	mLocation = p;
@@ -453,6 +450,14 @@ void Atom::rotate(Quaternion q)
 	location(loc);
 }
 
+void Atom::translateAndRotate(Point t, Quaternion q)
+{
+	auto loc = location();
+	loc += t;
+	loc.rotate(q);
+	location(loc);
+}
+
 bool Atom::operator==(const Atom &rhs) const
 {
 	return mImpl == rhs.mImpl or
@@ -2186,4 +2191,10 @@ void Structure::rotate(Quaternion q)
 		a.rotate(q);
 }
 
+void Structure::translateAndRotate(Point t, Quaternion q)
+{
+	for (auto &a : mAtoms)
+		a.translateAndRotate(t, q);
+}
+
 } // namespace mmcif