Merge branch 'dev'

Author: krab1k

src/formats/cif.cpp

@@ -168,6 +168,7 @@ static void generate_mmcif_from_atom_and_bond_data(const MoleculeSet &ms, const
         "id",
         "type_symbol",
         "label_atom_id",
+        "label_alt_id",
         "label_comp_id",
         "label_seq_id",
         "label_asym_id",
@@ -205,7 +206,8 @@ static void generate_mmcif_from_atom_and_bond_data(const MoleculeSet &ms, const
             const std::string group_PDB = atom.hetatm() ? "HETATM" : "ATOM";
             const std::string id = std::format("{}", atom.index() + 1);
             const std::string type_symbol = atom.element().symbol();
-            const std::string& label_atom_id = id;
+            const std::string& label_atom_id = type_symbol;
+            const std::string label_alt_id = ".";
             const std::string label_comp_id = atom.residue();
             const std::string label_seq_id = std::format("{}", atom.residue_id());
             const std::string label_asym_id = atom.chain_id().empty() ? "." : atom.chain_id();
@@ -218,6 +220,7 @@ static void generate_mmcif_from_atom_and_bond_data(const MoleculeSet &ms, const
                 id,
                 type_symbol,
                 label_atom_id,
+                label_alt_id,
                 label_comp_id,
                 label_seq_id,
                 label_asym_id,