Don't bother calculating dipole moments for empty or 1-atom mols

Signed-off-by: Geoff Hutchison <[email protected]>
ghutchis · Dec 6, 2024 · 96abbe8 · 96abbe8
1 parent aacaa48
commit 96abbe8
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diff --git a/avogadro/calc/chargemanager.cpp b/avogadro/calc/chargemanager.cpp
@@ -164,6 +164,10 @@ Vector3 ChargeManager::dipoleMoment(const std::string& identifier,
     return Vector3(0.0, 0.0, 0.0);
   }
 
+  if (molecule.atomCount() < 2) {
+    return Vector3(0.0, 0.0, 0.0);
+  }
+
   const auto id = m_identifiers[lowerId];
   const ChargeModel* model = m_models[id];
   return model->dipoleMoment(molecule);

diff --git a/avogadro/calc/chargemodel.cpp b/avogadro/calc/chargemodel.cpp
@@ -23,6 +23,9 @@ constexpr double M_PI = 3.14159265358979323846;
 
 Vector3 ChargeModel::dipoleMoment(const Molecule& mol) const
 {
+  if (mol.atomCount() < 2)
+    return Vector3(0.0, 0.0, 0.0);
+
   // default is to get the set of partial atomic charges
   // (some models might do something more sophisticated)
   const MatrixX charges = partialCharges(mol);