Add coordIndex to t_pull_coord

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

diff --git a/src/gromacs/mdtypes/pull_params.h b/src/gromacs/mdtypes/pull_params.h
index ab81d886edd9b2e6451914f85122a9c3ce0e4e4d..8e623df1bc1a0d0a84dbff82211e5180e6375549 100644 (file)
--- a/src/gromacs/mdtypes/pull_params.h
+++ b/src/gromacs/mdtypes/pull_params.h
@@ -69,7 +69,7 @@ struct t_pull_group
 };
 
 /*! Maximum number of pull groups that can be used in a pull coordinate */
-static const int c_pullCoordNgroupMax = 6;
+static constexpr int c_pullCoordNgroupMax = 6;
 
 /*! \brief Struct that defines a pull coordinate */
 struct t_pull_coord
@@ -108,6 +108,8 @@ struct t_pull_coord
     real k = 0.0;
     //! Force constant for state B
     real kB = 0.0;
+    //! The index of this coordinate in the list of coordinates
+    int coordIndex = -1;
 };
 
 /*! \brief Struct containing all pull parameters */