Use ArrayRefs instead of mdatoms in gmx_nb_free_energy_kernel signature

[alexxy/gromacs.git] / src / gromacs / nbnxm / nbnxm.h

diff --git a/src/gromacs/nbnxm/nbnxm.h b/src/gromacs/nbnxm/nbnxm.h
index 37f09824e7ca74f3d1ef56937677d61985d3c615..bbfe22453d53b78f3986fdf4677eb4b7805fa414 100644 (file)
--- a/src/gromacs/nbnxm/nbnxm.h
+++ b/src/gromacs/nbnxm/nbnxm.h
@@ -135,7 +135,6 @@ class PairSearch;
 class PairlistSets;
 struct t_commrec;
 struct t_lambda;
-struct t_mdatoms;
 struct t_nrnb;
 struct t_forcerec;
 struct t_inputrec;
@@ -371,7 +370,10 @@ public:
                                   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,