Move total bonded count to LocalTopologyChecker

[alexxy/gromacs.git] / src / gromacs / domdec / localtopologychecker.h

diff --git a/src/gromacs/domdec/localtopologychecker.h b/src/gromacs/domdec/localtopologychecker.h
index d2026222231769893911bedf296197dffd17f543..69b3a2e3bdfd21e964881ae9afe128ea7915c2ae 100644 (file)
--- a/src/gromacs/domdec/localtopologychecker.h
+++ b/src/gromacs/domdec/localtopologychecker.h
@@ -68,6 +68,8 @@ namespace gmx
 struct LocalTopologyChecker
 {
 public:
+    //! Constructor
+    LocalTopologyChecker(const gmx_mtop_t& mtop, bool useUpdateGroups);
     /*! \brief Data to help check local topology construction
      *
      * Partitioning could incorrectly miss a bonded interaction.
@@ -93,6 +95,8 @@ public:
      * removed when it is again time to check after a new
      * partition. */
     std::optional<int> numBondedInteractionsOverAllDomains;
+    //! The number of bonded interactions computed from the full system topology
+    int expectedNumGlobalBondedInteractions = 0;
     /*! \} */
 };