Introduce plumbing for ObservablesReducer

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

diff --git a/src/gromacs/modularsimulator/constraintelement.h b/src/gromacs/modularsimulator/constraintelement.h
index d5564ba1b5277000c0f71561b88458cb567c2246..c8600dd689ec759ee7329345ef0bce7b61f0ebde 100644 (file)
--- a/src/gromacs/modularsimulator/constraintelement.h
+++ b/src/gromacs/modularsimulator/constraintelement.h
@@ -1,7 +1,7 @@
 /*
  * This file is part of the GROMACS molecular simulation package.
  *
- * Copyright (c) 2019,2020, by the GROMACS development team, led by
+ * Copyright (c) 2019,2020,2021, by the GROMACS development team, led by
  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
  * and including many others, as listed in the AUTHORS file in the
  * top-level source directory and at http://www.gromacs.org.
@@ -56,6 +56,7 @@ class FreeEnergyPerturbationData;
 class GlobalCommunicationHelper;
 class LegacySimulatorData;
 class ModularSimulatorAlgorithmBuilderHelper;
+class ObservablesReducer;
 class StatePropagatorData;
 
 /*! \internal
@@ -115,7 +116,8 @@ 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
      *
      * \return  Pointer to the element to be added. Element needs to have been stored using \c storeElement
      */
@@ -124,7 +126,8 @@ public:
                                                     StatePropagatorData*        statePropagatorData,
                                                     EnergyData*                 energyData,
                                                     FreeEnergyPerturbationData* freeEnergyPerturbationData,
-                                                    GlobalCommunicationHelper* globalCommunicationHelper);
+                                                    GlobalCommunicationHelper* globalCommunicationHelper,
+                                                    ObservablesReducer*        observablesReducer);
 
 private:
     //! The actual constraining computation