Make EnergyOutput::addDataAtEnergyStep independent of t_state

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

diff --git a/src/gromacs/mdrun/mimic.cpp b/src/gromacs/mdrun/mimic.cpp
index e6c924c2eb3b8f70a1e79400f556a750da40a533..edd2814e5897fa0d2e91a01ee0be2eb2408c6eea 100644 (file)
--- a/src/gromacs/mdrun/mimic.cpp
+++ b/src/gromacs/mdrun/mimic.cpp
@@ -515,10 +515,12 @@ void gmx::LegacySimulator::do_mimic()
         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;