Add class ListedForces
[alexxy/gromacs.git] / src / gromacs / mdrun / mimic.cpp
index 0b7e667ff40643fc0438cdf0f62b14d6ef13a064..ef5a04f3d52b26faa98a56812501bdba460c4ad3 100644 (file)
@@ -66,7 +66,7 @@
 #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"
 #include "gromacs/mdtypes/df_history.h"
 #include "gromacs/mdtypes/enerdata.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"
@@ -414,7 +413,7 @@ void gmx::LegacySimulator::do_mimic()
         {
             /* 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,
@@ -431,9 +430,8 @@ void gmx::LegacySimulator::do_mimic()
             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
@@ -528,7 +526,8 @@ void gmx::LegacySimulator::do_mimic()
 
             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))
             {