refactor: Dissolve2 CIF

src/classes/structure.cpp

@@ -76,6 +76,9 @@ int Structure::nAtoms(Atom::Presence withPresence) const
                                                                { return i->isPresence(withPresence); });
 }
 
+// Return atom at index
+StructureAtom *Structure::atomAt(int i) { return atoms_[i].get(); }
+
 // Return atoms
 const std::vector<std::unique_ptr<StructureAtom>> &Structure::atoms() const { return atoms_; }
 std::vector<std::unique_ptr<StructureAtom>> &Structure::atoms() { return atoms_; }

src/classes/structure.h

@@ -92,6 +92,8 @@ class Structure : public Serialisable<>
     void removeAtoms(const std::vector<const StructureAtom *> &atoms);
     // Return the number of atoms
     int nAtoms(Atom::Presence withPresence = Atom::Presence::Any) const;
+    // Return atom at index
+    StructureAtom *atomAt(int i);
     // Return atoms
     const std::vector<std::unique_ptr<StructureAtom>> &atoms() const;
     std::vector<std::unique_ptr<StructureAtom>> &atoms();