Add back all the energy terms for further debugging

Signed-off-by: Geoff Hutchison <geoff.hutchison@gmail.com>
OpenChemistry · Feb 17, 2025 · 671d346 · 671d346
1 parent 2dabadc
commit 671d346
Showing 1 changed file with 3 additions and 3 deletions.
diff --git a/avogadro/calc/uff.cpp b/avogadro/calc/uff.cpp
@@ -916,11 +916,11 @@ Real UFF::value(const Eigen::VectorXd& x)
   // angle component
   energy += d->angleEnergies(x);
   // torsion component
-  // energy += d->torsionEnergies(x);
+  energy += d->torsionEnergies(x);
   // out-of-plane component
-  // energy += d->oopEnergies(x);
+  energy += d->oopEnergies(x);
   // van der Waals component
-  // energy += d->vdwEnergies(x);
+  energy += d->vdwEnergies(x);
   // UFF doesn't have electrostatics
   return energy;
 }