Refactor gmx_group_t to SimulationAtomGroups

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

diff --git a/src/gromacs/mdlib/compute_io.cpp b/src/gromacs/mdlib/compute_io.cpp
index 4849bcfe288dcbc685ee379198f2d7d72cc73576..33607bc1af97ca03f4e23220893eb4fc47681432 100644 (file)
--- a/src/gromacs/mdlib/compute_io.cpp
+++ b/src/gromacs/mdlib/compute_io.cpp
@@ -58,7 +58,7 @@ static int div_nsteps(int nsteps, int nst)
     }
 }
 
-double compute_io(const t_inputrec *ir, int natoms, const gmx_groups_t *groups,
+double compute_io(const t_inputrec *ir, int natoms, const SimulationGroups &groups,
                   int nrener, int nrepl)
 {
 
@@ -73,9 +73,10 @@ double compute_io(const t_inputrec *ir, int natoms, const gmx_groups_t *groups,
     nstxtc = div_nsteps(nsteps, ir->nstxout_compressed);
     if (ir->nstxout_compressed > 0)
     {
-        for (i = 0; i < natoms; i++)
+        for (int i = 0; i < natoms; i++)
         {
-            if (groups->grpnr[egcCompressedX] == nullptr || groups->grpnr[egcCompressedX][i] == 0)
+            if (groups.groupNumbers[SimulationAtomGroupType::CompressedPositionOutput].empty() ||
+                groups.groupNumbers[SimulationAtomGroupType::CompressedPositionOutput][i] == 0)
             {
                 nxtcatoms++;
             }