Add class ListedForces

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

diff --git a/src/gromacs/mdrun/rerun.cpp b/src/gromacs/mdrun/rerun.cpp
index 5a66c06a4d174d7fc41d036ae4104b6d893b3a3c..164c5082384cd6d192a94af153d8249f01c73194 100644 (file)
--- a/src/gromacs/mdrun/rerun.cpp
+++ b/src/gromacs/mdrun/rerun.cpp
@@ -65,7 +65,7 @@
 #include "gromacs/gmxlib/network.h"
 #include "gromacs/gmxlib/nrnb.h"
 #include "gromacs/gpu_utils/gpu_utils.h"
-#include "gromacs/listed_forces/manage_threading.h"
+#include "gromacs/listed_forces/listed_forces.h"
 #include "gromacs/math/functions.h"
 #include "gromacs/math/utilities.h"
 #include "gromacs/math/vec.h"
@@ -102,7 +102,6 @@
 #include "gromacs/mdtypes/commrec.h"
 #include "gromacs/mdtypes/df_history.h"
 #include "gromacs/mdtypes/energyhistory.h"
-#include "gromacs/mdtypes/fcdata.h"
 #include "gromacs/mdtypes/forcerec.h"
 #include "gromacs/mdtypes/group.h"
 #include "gromacs/mdtypes/inputrec.h"
@@ -522,7 +521,7 @@ void gmx::LegacySimulator::do_rerun()
         {
             /* Now is the time to relax the shells */
             relax_shell_flexcon(fplog, cr, ms, mdrunOptions.verbose, enforcedRotation, step, ir,
-                                imdSession, pull_work, bNS, force_flags, &top, constr, enerd, fcd,
+                                imdSession, pull_work, bNS, force_flags, &top, constr, enerd,
                                 state->natoms, state->x.arrayRefWithPadding(),
                                 state->v.arrayRefWithPadding(), state->box, state->lambda, &state->hist,
                                 f.arrayRefWithPadding(), force_vir, mdatoms, nrnb, wcycle, shellfc,
@@ -539,9 +538,8 @@ void gmx::LegacySimulator::do_rerun()
             gmx_edsam* ed  = nullptr;
             do_force(fplog, cr, ms, ir, awh, enforcedRotation, imdSession, pull_work, step, nrnb,
                      wcycle, &top, state->box, state->x.arrayRefWithPadding(), &state->hist,
-                     f.arrayRefWithPadding(), force_vir, mdatoms, enerd, fcd, state->lambda, fr,
-                     runScheduleWork, vsite, mu_tot, t, ed, GMX_FORCE_NS | force_flags,
-                     ddBalanceRegionHandler);
+                     f.arrayRefWithPadding(), force_vir, mdatoms, enerd, state->lambda, fr, runScheduleWork,
+                     vsite, mu_tot, t, ed, GMX_FORCE_NS | force_flags, ddBalanceRegionHandler);
         }
 
         /* Now we have the energies and forces corresponding to the
@@ -614,7 +612,8 @@ void gmx::LegacySimulator::do_rerun()
 
             EnergyOutput::printAnnealingTemperatures(do_log ? fplog : nullptr, groups, &(ir->opts));
             energyOutput.printStepToEnergyFile(mdoutf_get_fp_ene(outf), do_ene, do_dr, do_or,
-                                               do_log ? fplog : nullptr, step, t, fcd, awh);
+                                               do_log ? fplog : nullptr, step, t,
+                                               &fr->listedForces->fcdata(), awh);
 
             if (do_per_step(step, ir->nstlog))
             {