Remove mdatoms from pairs in listed forces

[alexxy/gromacs.git] / src / gromacs / listed_forces / listed_forces.cpp

diff --git a/src/gromacs/listed_forces/listed_forces.cpp b/src/gromacs/listed_forces/listed_forces.cpp
index a35e58911cbda26533b7de417c3206291df4045a..d8511e56b434c7d9567409a8d25c620432b78a3e 100644 (file)
--- a/src/gromacs/listed_forces/listed_forces.cpp
+++ b/src/gromacs/listed_forces/listed_forces.cpp
@@ -512,7 +512,11 @@ real calc_one_bond(int                           thread,
                  pbc,
                  lambda.data(),
                  dvdl.data(),
-                 md,
+                 gmx::arrayRefFromArray(md->chargeA, md->nr),
+                 gmx::arrayRefFromArray(md->chargeB, md->nr),
+                 md->bPerturbed ? gmx::arrayRefFromArray(md->bPerturbed, md->nr) : gmx::ArrayRef<bool>(),
+                 gmx::arrayRefFromArray(md->cENER, md->nr),
+                 md->nPerturbed,
                  fr,
                  havePerturbedInteractions,
                  stepWork,