Use ObservablesReducer for LINCS RMSD computation

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

diff --git a/src/gromacs/mdrun/md.cpp b/src/gromacs/mdrun/md.cpp
index 7a649b7b4a085e4c8b94e279649167b3939e31dc..970bcd6781830a386e2e6e14424c7674b8bee7b9 100644 (file)
--- a/src/gromacs/mdrun/md.cpp
+++ b/src/gromacs/mdrun/md.cpp
@@ -661,7 +661,6 @@ void gmx::LegacySimulator::do_md()
                         shake_vir,
                         total_vir,
                         pres,
-                        gmx::ArrayRef<real>{},
                         &nullSignaller,
                         state->box,
                         &bSumEkinhOld,
@@ -708,7 +707,6 @@ void gmx::LegacySimulator::do_md()
                         shake_vir,
                         total_vir,
                         pres,
-                        gmx::ArrayRef<real>{},
                         &nullSignaller,
                         state->box,
                         &bSumEkinhOld,
@@ -1052,7 +1050,6 @@ void gmx::LegacySimulator::do_md()
                             nullptr,
                             nullptr,
                             nullptr,
-                            gmx::ArrayRef<real>{},
                             &nullSignaller,
                             state->box,
                             &bSumEkinhOld,
@@ -1662,35 +1659,32 @@ void gmx::LegacySimulator::do_md()
                 bool                doIntraSimSignal = true;
                 SimulationSignaller signaller(&signals, cr, ms, doInterSimSignal, doIntraSimSignal);
 
-                compute_globals(
-                        gstat,
-                        cr,
-                        ir,
-                        fr,
-                        ekind,
-                        makeConstArrayRef(state->x),
-                        makeConstArrayRef(state->v),
-                        state->box,
-                        md,
-                        nrnb,
-                        &vcm,
-                        wcycle,
-                        enerd,
-                        force_vir,
-                        shake_vir,
-                        total_vir,
-                        pres,
-                        (!EI_VV(ir->eI) && bCalcEner && constr != nullptr) ? constr->rmsdData()
-                                                                           : gmx::ArrayRef<real>{},
-                        &signaller,
-                        lastbox,
-                        &bSumEkinhOld,
-                        (bGStat ? CGLO_GSTAT : 0) | (!EI_VV(ir->eI) && bCalcEner ? CGLO_ENERGY : 0)
-                                | (!EI_VV(ir->eI) && bStopCM ? CGLO_STOPCM : 0)
-                                | (!EI_VV(ir->eI) ? CGLO_TEMPERATURE : 0)
-                                | (!EI_VV(ir->eI) ? CGLO_PRESSURE : 0) | CGLO_CONSTRAINT,
-                        step,
-                        &observablesReducer);
+                compute_globals(gstat,
+                                cr,
+                                ir,
+                                fr,
+                                ekind,
+                                makeConstArrayRef(state->x),
+                                makeConstArrayRef(state->v),
+                                state->box,
+                                md,
+                                nrnb,
+                                &vcm,
+                                wcycle,
+                                enerd,
+                                force_vir,
+                                shake_vir,
+                                total_vir,
+                                pres,
+                                &signaller,
+                                lastbox,
+                                &bSumEkinhOld,
+                                (bGStat ? CGLO_GSTAT : 0) | (!EI_VV(ir->eI) && bCalcEner ? CGLO_ENERGY : 0)
+                                        | (!EI_VV(ir->eI) && bStopCM ? CGLO_STOPCM : 0)
+                                        | (!EI_VV(ir->eI) ? CGLO_TEMPERATURE : 0)
+                                        | (!EI_VV(ir->eI) ? CGLO_PRESSURE : 0) | CGLO_CONSTRAINT,
+                                step,
+                                &observablesReducer);
                 if (!EI_VV(ir->eI) && bStopCM)
                 {
                     process_and_stopcm_grp(