Internal parameter storage for IMDModules

[alexxy/gromacs.git] / src / gromacs / mdtypes / inputrec.h

diff --git a/src/gromacs/mdtypes/inputrec.h b/src/gromacs/mdtypes/inputrec.h
index 48b3fda5de83f35bb1b08d5f42e774d974dfe1a2..dc24fc035b194f3894dc1eaacdf52a8498d669b6 100644 (file)
--- a/src/gromacs/mdtypes/inputrec.h
+++ b/src/gromacs/mdtypes/inputrec.h
@@ -587,6 +587,9 @@ struct t_inputrec // NOLINT (clang-analyzer-optin.performance.Padding)
 
     //! KVT object that contains input parameters converted to the new style.
     gmx::KeyValueTreeObject *params;
+
+    //! KVT for storing simulation parameters that are not part of the mdp file.
+    std::unique_ptr<gmx::KeyValueTreeObject>  internalParameters;
 };
 
 int ir_optimal_nstcalcenergy(const t_inputrec *ir);