Refactor gmx_group_t to SimulationAtomGroups

[alexxy/gromacs.git] / src / gromacs / mimic / utilities.cpp

diff --git a/src/gromacs/mimic/utilities.cpp b/src/gromacs/mimic/utilities.cpp
index b16480a14e2d8f56328ae0b8e0b255e831e38b95..eaf6b4c136551cd8fc60b72389743d3c45d49210 100644 (file)
--- a/src/gromacs/mimic/utilities.cpp
+++ b/src/gromacs/mimic/utilities.cpp
@@ -41,9 +41,9 @@
 
 std::vector<int> genQmmmIndices(const gmx_mtop_t &mtop)
 {
-    std::vector<int> output;
-    int              global_at = 0;
-    unsigned char   *grpnr     = mtop.groups.grpnr[egcQMMM];
+    std::vector<int>       output;
+    int                    global_at = 0;
+    const unsigned char   *grpnr     = mtop.groups.groupNumbers[SimulationAtomGroupType::QuantumMechanics].data();
     for (const gmx_molblock_t &molb : mtop.molblock)
     {
         for (int mol = 0; mol < molb.nmol; ++mol)