Refactor gmx_group_t to SimulationAtomGroups

[alexxy/gromacs.git] / src / gromacs / gmxpreprocess / topio.cpp

diff --git a/src/gromacs/gmxpreprocess/topio.cpp b/src/gromacs/gmxpreprocess/topio.cpp
index ca630939fff2dff1a009d7f29e5b743f6749ef88..05178c595660f67d064a7b78ce0ad0aafe11d588 100644 (file)
--- a/src/gromacs/gmxpreprocess/topio.cpp
+++ b/src/gromacs/gmxpreprocess/topio.cpp
@@ -1313,7 +1313,7 @@ void generate_qmexcl(gmx_mtop_t *sys, t_inputrec *ir, warninp *wi, GmxQmmmMode q
     int              index_offset = 0;
     int              qm_nr        = 0;
 
-    grpnr = sys->groups.grpnr[egcQMMM];
+    grpnr = sys->groups.groupNumbers[SimulationAtomGroupType::QuantumMechanics].data();
 
     for (size_t mb = 0; mb < sys->molblock.size(); mb++)
     {