Introduce plumbing for ObservablesReducer

[alexxy/gromacs.git] / src / gromacs / mdrun / runner.cpp

diff --git a/src/gromacs/mdrun/runner.cpp b/src/gromacs/mdrun/runner.cpp
index 765398cca5c780195292b3646a5aeb36d80f29f5..09964ee8b7c9b42f56c07c5042a01fe151cd30ac 100644 (file)
--- a/src/gromacs/mdrun/runner.cpp
+++ b/src/gromacs/mdrun/runner.cpp
@@ -128,6 +128,7 @@
 #include "gromacs/mdtypes/mdatom.h"
 #include "gromacs/mdtypes/mdrunoptions.h"
 #include "gromacs/mdtypes/observableshistory.h"
+#include "gromacs/mdtypes/observablesreducer.h"
 #include "gromacs/mdtypes/simulation_workload.h"
 #include "gromacs/mdtypes/state.h"
 #include "gromacs/mdtypes/state_propagator_data_gpu.h"
@@ -1034,6 +1035,8 @@ int Mdrunner::mdrunner()
                                                               doEssentialDynamics,
                                                               membedHolder.doMembed());
 
+    ObservablesReducerBuilder observablesReducerBuilder;
+
     // Build restraints.
     // TODO: hide restraint implementation details from Mdrunner.
     // There is nothing unique about restraints at this point as far as the
@@ -2016,7 +2019,7 @@ int Mdrunner::mdrunner()
         simulatorBuilder.add(SimulatorConfig(mdrunOptions, startingBehavior, &runScheduleWork));
 
 
-        simulatorBuilder.add(SimulatorEnv(fplog, cr, ms, mdlog, oenv));
+        simulatorBuilder.add(SimulatorEnv(fplog, cr, ms, mdlog, oenv, &observablesReducerBuilder));
         simulatorBuilder.add(Profiling(&nrnb, walltime_accounting, wcycle.get()));
         simulatorBuilder.add(ConstraintsParam(
                 constr.get(), enforcedRotation ? enforcedRotation->getLegacyEnfrot() : nullptr, vsite.get()));