Make EnergyOutput::addDataAtEnergyStep independent of t_state

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

diff --git a/src/gromacs/mdrun/rerun.cpp b/src/gromacs/mdrun/rerun.cpp
index 12dcb98b7b49845d389be1122d11e95f6a7df52f..8230157ded92d002fd10ea995d2f99484102e7b0 100644 (file)
--- a/src/gromacs/mdrun/rerun.cpp
+++ b/src/gromacs/mdrun/rerun.cpp
@@ -594,10 +594,12 @@ void gmx::LegacySimulator::do_rerun()
         if (MASTER(cr))
         {
             const bool bCalcEnerStep = true;
-            energyOutput.addDataAtEnergyStep(doFreeEnergyPerturbation, bCalcEnerStep, t,
-                                             mdatoms->tmass, enerd, state, ir->fepvals,
-                                             ir->expandedvals, state->box, shake_vir, force_vir,
-                                             total_vir, pres, ekind, mu_tot, constr);
+            energyOutput.addDataAtEnergyStep(
+                    doFreeEnergyPerturbation, bCalcEnerStep, t, mdatoms->tmass, enerd, ir->fepvals,
+                    ir->expandedvals, state->box,
+                    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);
 
             const bool do_ene = true;
             const bool do_log = true;