Merge branch release-2020 into master

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

diff --git a/src/gromacs/mdrun/mimic.cpp b/src/gromacs/mdrun/mimic.cpp
index 0894cfb76168667f9ce36e676aed372a3b207cd2..381b3b27a6e561127e0cb3187d94602887fecd09 100644 (file)
--- a/src/gromacs/mdrun/mimic.cpp
+++ b/src/gromacs/mdrun/mimic.cpp
@@ -60,8 +60,8 @@
 #include "gromacs/domdec/mdsetup.h"
 #include "gromacs/domdec/partition.h"
 #include "gromacs/essentialdynamics/edsam.h"
-#include "gromacs/ewald/pme.h"
 #include "gromacs/ewald/pme_load_balancing.h"
+#include "gromacs/ewald/pme_pp.h"
 #include "gromacs/fileio/trxio.h"
 #include "gromacs/gmxlib/network.h"
 #include "gromacs/gmxlib/nrnb.h"
@@ -300,13 +300,13 @@ void gmx::LegacySimulator::do_mimic()
                  | (shouldCheckNumberOfBondedInteractions ? CGLO_CHECK_NUMBER_OF_BONDED_INTERACTIONS : 0));
         bool   bSumEkinhOld = false;
         t_vcm* vcm          = nullptr;
-        compute_globals(gstat, cr, ir, fr, ekind, state->x.rvec_array(), state->v.rvec_array(),
-                        state->box, state->lambda[efptVDW], mdatoms, nrnb, vcm, nullptr, enerd,
-                        force_vir, shake_vir, total_vir, pres, mu_tot, constr, &nullSignaller,
+        compute_globals(gstat, cr, ir, fr, ekind, makeConstArrayRef(state->x),
+                        makeConstArrayRef(state->v), state->box, state->lambda[efptVDW], mdatoms, nrnb,
+                        vcm, nullptr, enerd, force_vir, shake_vir, total_vir, pres, constr, &nullSignaller,
                         state->box, &totalNumberOfBondedInteractions, &bSumEkinhOld, cglo_flags);
     }
     checkNumberOfBondedInteractions(mdlog, cr, totalNumberOfBondedInteractions, top_global, &top,
-                                    state->x.rvec_array(), state->box,
+                                    makeConstArrayRef(state->x), state->box,
                                     &shouldCheckNumberOfBondedInteractions);
 
     if (MASTER(cr))
@@ -471,7 +471,7 @@ void gmx::LegacySimulator::do_mimic()
             }
             construct_vsites(vsite, as_rvec_array(state->x.data()), ir->delta_t,
                              as_rvec_array(state->v.data()), top.idef.iparams, top.idef.il,
-                             fr->ePBC, fr->bMolPBC, cr, state->box);
+                             fr->pbcType, fr->bMolPBC, cr, state->box);
 
             if (graph != nullptr)
             {
@@ -487,15 +487,15 @@ void gmx::LegacySimulator::do_mimic()
             t_vcm*              vcm              = nullptr;
             SimulationSignaller signaller(&signals, cr, ms, doInterSimSignal, doIntraSimSignal);
 
-            compute_globals(gstat, cr, ir, fr, ekind, state->x.rvec_array(), state->v.rvec_array(),
-                            state->box, state->lambda[efptVDW], mdatoms, nrnb, vcm, wcycle, enerd,
-                            nullptr, nullptr, nullptr, nullptr, mu_tot, constr, &signaller,
-                            state->box, &totalNumberOfBondedInteractions, &bSumEkinhOld,
+            compute_globals(gstat, cr, ir, fr, ekind, makeConstArrayRef(state->x),
+                            makeConstArrayRef(state->v), state->box, state->lambda[efptVDW], mdatoms,
+                            nrnb, vcm, wcycle, enerd, nullptr, nullptr, nullptr, nullptr, constr,
+                            &signaller, state->box, &totalNumberOfBondedInteractions, &bSumEkinhOld,
                             CGLO_GSTAT | CGLO_ENERGY
                                     | (shouldCheckNumberOfBondedInteractions ? CGLO_CHECK_NUMBER_OF_BONDED_INTERACTIONS
                                                                              : 0));
             checkNumberOfBondedInteractions(mdlog, cr, totalNumberOfBondedInteractions, top_global,
-                                            &top, state->x.rvec_array(), state->box,
+                                            &top, makeConstArrayRef(state->x), state->box,
                                             &shouldCheckNumberOfBondedInteractions);
         }