Use ListOfLists in gmx_mtop_t and gmx_localtop_t

[alexxy/gromacs.git] / src / gromacs / mdlib / perf_est.cpp

diff --git a/src/gromacs/mdlib/perf_est.cpp b/src/gromacs/mdlib/perf_est.cpp
index c93de7f1051e1d0f321699dce161a9e4a25f73a5..b2b061061fa0bd0af50130b08992fc919bdeb5cf 100644 (file)
--- a/src/gromacs/mdlib/perf_est.cpp
+++ b/src/gromacs/mdlib/perf_est.cpp
@@ -233,7 +233,7 @@ void count_bonded_distances(const gmx_mtop_t& mtop, const t_inputrec& ir, double
         }
         if (bExcl)
         {
-            ndtot_c += molb.nmol * (molt->excls.nra - molt->atoms.nr) / 2.;
+            ndtot_c += molb.nmol * (molt->excls.numElements() - molt->atoms.nr) / 2.;
         }
     }