Make EnergyOutput::addDataAtEnergyStep independent of t_state

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

diff --git a/src/gromacs/mdrun/md.cpp b/src/gromacs/mdrun/md.cpp
index 3d1c95a411a8b2e951db9efa242174ce97623f8c..a97e0eeb75703f174c08ff5c2f848494ff2ad7a5 100644 (file)
--- a/src/gromacs/mdrun/md.cpp
+++ b/src/gromacs/mdrun/md.cpp
@@ -1509,9 +1509,12 @@ void gmx::LegacySimulator::do_md()
             }
             if (bCalcEner)
             {
-                energyOutput.addDataAtEnergyStep(bDoDHDL, bCalcEnerStep, t, mdatoms->tmass, enerd, state,
-                                                 ir->fepvals, ir->expandedvals, lastbox, shake_vir,
-                                                 force_vir, total_vir, pres, ekind, mu_tot, constr);
+                energyOutput.addDataAtEnergyStep(
+                        bDoDHDL, bCalcEnerStep, t, mdatoms->tmass, enerd, ir->fepvals,
+                        ir->expandedvals, lastbox,
+                        PTCouplingArrays{ state->boxv, state->nosehoover_xi, state->nosehoover_vxi,
+                                          state->nhpres_xi, state->nhpres_vxi },
+                        state->fep_state, shake_vir, force_vir, total_vir, pres, ekind, mu_tot, constr);
             }
             else
             {