Adding energy output field for density fitting

[alexxy/gromacs.git] / src / gromacs / applied_forces / densityfittingforceprovider.cpp

diff --git a/src/gromacs/applied_forces/densityfittingforceprovider.cpp b/src/gromacs/applied_forces/densityfittingforceprovider.cpp
index 43f556032edafcc63adce6a6cf1a155054138dfb..57ccd175cc86dbb0523b07346f7be15c248f05df 100644 (file)
--- a/src/gromacs/applied_forces/densityfittingforceprovider.cpp
+++ b/src/gromacs/applied_forces/densityfittingforceprovider.cpp
@@ -224,7 +224,7 @@ void DensityFittingForceProvider::Impl::calculateForces(const ForceProviderInput
     // calculate corresponding potential energy
     const float similarity  = measure_.similarity(gaussTransform_.constView());
     const real  energy      = -similarity * parameters_.forceConstant_;
-    forceProviderOutput->enerd_.term[F_COM_PULL] += energy;
+    forceProviderOutput->enerd_.term[F_DENSITYFITTING] += energy;
 }
 
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