Replace t_grps with std::vector

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

diff --git a/src/gromacs/mdlib/vcm.cpp b/src/gromacs/mdlib/vcm.cpp
index c21afd2ec5f5d8c3d7e02f7c65700354b45a69b0..1388d1ebb457c43d5559ad96ac079de01383904f 100644 (file)
--- a/src/gromacs/mdlib/vcm.cpp
+++ b/src/gromacs/mdlib/vcm.cpp
@@ -68,7 +68,7 @@ t_vcm::t_vcm(const SimulationGroups &groups, const t_inputrec &ir)
 
     if (mode != ecmNO)
     {
-        nr = groups.groups[SimulationAtomGroupType::MassCenterVelocityRemoval].nr;
+        nr = groups.groups[SimulationAtomGroupType::MassCenterVelocityRemoval].size();
         /* Allocate one extra for a possible rest group */
         size = nr + 1;
         /* We need vcm->nr+1 elements per thread, but to avoid cache
@@ -93,7 +93,7 @@ t_vcm::t_vcm(const SimulationGroups &groups, const t_inputrec &ir)
         for (int g = 0; (g < nr); g++)
         {
             group_ndf[g]  = ir.opts.nrdf[g];
-            group_name[g] = *groups.groupNames[groups.groups[SimulationAtomGroupType::MassCenterVelocityRemoval].nm_ind[g]];
+            group_name[g] = *groups.groupNames[groups.groups[SimulationAtomGroupType::MassCenterVelocityRemoval][g]];
 
         }