Use ArrayRefs instead of mdatoms in gmx_nb_free_energy_kernel signature

[alexxy/gromacs.git] / src / gromacs / nbnxm / kerneldispatch.cpp

diff --git a/src/gromacs/nbnxm/kerneldispatch.cpp b/src/gromacs/nbnxm/kerneldispatch.cpp
index e40f04f8bba01545ada1630fd217fe3d23e6eb24..0bfa57b9926e060dc2917df15e8244d1c62a6f72 100644 (file)
--- a/src/gromacs/nbnxm/kerneldispatch.cpp
+++ b/src/gromacs/nbnxm/kerneldispatch.cpp
@@ -497,7 +497,10 @@ void nonbonded_verlet_t::dispatchFreeEnergyKernel(gmx::InteractionLocality
                                                   const t_forcerec&              fr,
                                                   gmx::ArrayRef<const gmx::RVec> coords,
                                                   gmx::ForceWithShiftForces* forceWithShiftForces,
-                                                  const t_mdatoms&           mdatoms,
+                                                  gmx::ArrayRef<const real>  chargeA,
+                                                  gmx::ArrayRef<const real>  chargeB,
+                                                  gmx::ArrayRef<const int>   typeA,
+                                                  gmx::ArrayRef<const int>   typeB,
                                                   t_lambda*                  fepvals,
                                                   gmx::ArrayRef<const real>  lambda,
                                                   gmx_enerdata_t*            enerd,
@@ -550,7 +553,10 @@ void nonbonded_verlet_t::dispatchFreeEnergyKernel(gmx::InteractionLocality
                                       coords,
                                       forceWithShiftForces,
                                       fr,
-                                      mdatoms,
+                                      chargeA,
+                                      chargeB,
+                                      typeA,
+                                      typeB,
                                       kernelFlags,
                                       kernelLambda,
                                       kernelDvdl,
@@ -608,7 +614,10 @@ void nonbonded_verlet_t::dispatchFreeEnergyKernel(gmx::InteractionLocality
                                               coords,
                                               forceWithShiftForces,
                                               fr,
-                                              mdatoms,
+                                              chargeA,
+                                              chargeB,
+                                              typeA,
+                                              typeB,
                                               kernelFlags,
                                               kernelLambda,
                                               kernelDvdl,