Introduce plumbing for ObservablesReducer

[alexxy/gromacs.git] / src / gromacs / modularsimulator / mttk.h

diff --git a/src/gromacs/modularsimulator/mttk.h b/src/gromacs/modularsimulator/mttk.h
index a9549fe3e5aec77b85c0365ff2b92871ca8f3bce..fa03a8dde7fd94f9c3532744a7a49f71b981c04f 100644 (file)
--- a/src/gromacs/modularsimulator/mttk.h
+++ b/src/gromacs/modularsimulator/mttk.h
@@ -319,10 +319,10 @@ public:
      * \param energyData  Pointer to the \c EnergyData object
      * \param freeEnergyPerturbationData  Pointer to the \c FreeEnergyPerturbationData object
      * \param globalCommunicationHelper  Pointer to the \c GlobalCommunicationHelper object
+     * \param observablesReducer  Pointer to the \c ObservablesReducer object
      * \param offset  The step offset at which the thermostat is applied
      * \param scheduleOnInitStep  Whether the element is scheduled on the initial step
      * \param mttkPropagatorConnectionDetails  Reference to the \c MttkPropagatorConnectionDetails object containing propagator tags and offsets
-
      *
      * \return  Pointer to the element to be added. Element needs to have been stored using \c storeElement
      */
@@ -333,6 +333,7 @@ public:
                           EnergyData*                             energyData,
                           FreeEnergyPerturbationData*             freeEnergyPerturbationData,
                           GlobalCommunicationHelper*              globalCommunicationHelper,
+                          ObservablesReducer*                     observablesReducer,
                           Offset                                  offset,
                           ScheduleOnInitStep                      scheduleOnInitStep,
                           const MttkPropagatorConnectionDetails&  mttkPropagatorConnectionDetails);
@@ -397,7 +398,8 @@ public:
      * \param statePropagatorData  Pointer to the \c StatePropagatorData object
      * \param energyData  Pointer to the \c EnergyData object
      * \param freeEnergyPerturbationData  Pointer to the \c FreeEnergyPerturbationData object
-     * \param globalCommunicationHelper  Pointer to the \c GlobalCommunicationHelper object
+     * \param globalCommunicationHelper   Pointer to the \c GlobalCommunicationHelper object
+     * \param observablesReducer          Pointer to the \c ObservablesReducer object
      * \param mttkPropagatorConnectionDetails  Reference to the \c MttkPropagatorConnectionDetails object containing propagator tags and offsets
      *
      * \return  Pointer to the element to be added. Element needs to have been stored using \c storeElement
@@ -409,6 +411,7 @@ public:
                           EnergyData*                             energyData,
                           FreeEnergyPerturbationData*             freeEnergyPerturbationData,
                           GlobalCommunicationHelper*              globalCommunicationHelper,
+                          ObservablesReducer*                     observablesReducer,
                           const MttkPropagatorConnectionDetails&  mttkPropagatorConnectionDetails);
 
 private: