add UniqueID label type

If UniqueID label type is chosen, atoms are numbered from zero, in contrast to index, where atoms are human-numbered from unity. UniqueID mode is needed e.g. for chemists working with Orca quantum chemistry software. It is common to specify atoms in Orca input file (e.g., for a forming bond in a TS search), and Orca counts from zero. Signed-off-by: Ivan Mitrichev <[email protected]>
OpenChemistry · Dec 23, 2023 · a22ede8 · a22ede8
1 parent b45dcfd
commit a22ede8
Showing 1 changed file with 5 additions and 1 deletion.
diff --git a/avogadro/qtplugins/label/label.cpp b/avogadro/qtplugins/label/label.cpp
@@ -66,7 +66,8 @@ struct LayerLabel : Core::LayerData
     Index = 0x01,
     Name = 0x02,
     Custom = 0x04,
-    Ordinal = 0x08
+    Ordinal = 0x08,
+    UniqueID = 0x16
   };
   unsigned short atomOptions;
   unsigned short residueOptions;
@@ -327,6 +328,9 @@ void Label::processAtom(const Core::Molecule& molecule,
               std::string(Elements::symbol(atomicNumber) +
                           std::to_string(atomCount[atomicNumber]));
     }
+    if (interface.atomOptions & LayerLabel::LabelOptions::UniqueID) {
+      text += (text == "" ? "" : " / ") + std::to_string(atom.index());
+    }
     if (text != "") {
       const Vector3f pos(atom.position3d().cast<float>());
       Vector3ub color = interface.color;