Reimplement constant acceleration groups

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

diff --git a/src/gromacs/mdrun/shellfc.cpp b/src/gromacs/mdrun/shellfc.cpp
index 0b630b6a5292a234de64df43505c9933df9ca8dd..7657596888178a4f4b6e4cb6ebaab1a9b8cd84af 100644 (file)
--- a/src/gromacs/mdrun/shellfc.cpp
+++ b/src/gromacs/mdrun/shellfc.cpp
@@ -287,7 +287,7 @@ gmx_shellfc_t* init_shell_flexcon(FILE*             fplog,
                   "not supported in combination with shell particles.\nPlease make a new tpr file.",
                   nstcalcenergy);
     }
-    if (usingDomainDecomposition)
+    if (nshell > 0 && usingDomainDecomposition)
     {
         gmx_fatal(
                 FARGS,
@@ -540,7 +540,7 @@ void gmx::make_local_shells(const t_commrec* cr, const t_mdatoms& md, gmx_shellf
     int           a0, a1;
     gmx_domdec_t* dd = nullptr;
 
-    if (DOMAINDECOMP(cr))
+    if (haveDDAtomOrdering(*cr))
     {
         dd = cr->dd;
         a0 = 0;
@@ -558,7 +558,7 @@ void gmx::make_local_shells(const t_commrec* cr, const t_mdatoms& md, gmx_shellf
 
     std::vector<t_shell>& shells = shfc->shells;
     shells.clear();
-    auto ptype = md.ptype;
+    auto* ptype = md.ptype;
     for (int i = a0; i < a1; i++)
     {
         if (ptype[i] == ParticleType::Shell)
@@ -833,7 +833,7 @@ static void init_adir(gmx_shellfc_t*            shfc,
     double dt, w_dt;
     int    n, d;
 
-    if (DOMAINDECOMP(cr))
+    if (haveDDAtomOrdering(*cr))
     {
         n = dd_ac1;
     }
@@ -848,11 +848,11 @@ static void init_adir(gmx_shellfc_t*            shfc,
     rvec* x_old = as_rvec_array(xOld.paddedArrayRef().data());
     rvec* x     = as_rvec_array(xCurrent.paddedArrayRef().data());
 
-    auto ptype   = md.ptype;
-    auto invmass = gmx::arrayRefFromArray(md.invmass, md.nr);
-    dt           = ir->delta_t;
+    auto* ptype   = md.ptype;
+    auto  invmass = gmx::arrayRefFromArray(md.invmass, md.nr);
+    dt            = ir->delta_t;
 
-    /* Does NOT work with freeze groups (yet) */
+    /* Does NOT work with freeze or acceleration groups (yet) */
     for (n = 0; n < end; n++)
     {
         w_dt = invmass[n] * dt;
@@ -956,8 +956,9 @@ void relax_shell_flexcon(FILE*                         fplog,
                          gmx::ForceBuffersView*        f,
                          tensor                        force_vir,
                          const t_mdatoms&              md,
+                         CpuPpLongRangeNonbondeds*     longRangeNonbondeds,
                          t_nrnb*                       nrnb,
-                         gmx_wallcycle_t               wcycle,
+                         gmx_wallcycle*                wcycle,
                          gmx_shellfc_t*                shfc,
                          t_forcerec*                   fr,
                          gmx::MdrunScheduleWorkload*   runScheduleWork,
@@ -982,7 +983,7 @@ void relax_shell_flexcon(FILE*                         fplog,
     ArrayRef<t_shell> shells       = shfc->shells;
     const int         nflexcon     = shfc->nflexcon;
 
-    if (DOMAINDECOMP(cr))
+    if (haveDDAtomOrdering(*cr))
     {
         nat = dd_natoms_vsite(*cr->dd);
         if (nflexcon > 0)
@@ -1018,13 +1019,14 @@ void relax_shell_flexcon(FILE*                         fplog,
     ArrayRef<RVec> x = xPadded.unpaddedArrayRef();
     ArrayRef<RVec> v = vPadded.unpaddedArrayRef();
 
-    if (bDoNS && inputrec->pbcType != PbcType::No && !DOMAINDECOMP(cr))
+    if (bDoNS && inputrec->pbcType != PbcType::No && !haveDDAtomOrdering(*cr))
     {
         /* This is the only time where the coordinates are used
          * before do_force is called, which normally puts all
          * charge groups in the box.
          */
-        put_atoms_in_box_omp(fr->pbcType, box, x.subArray(0, md.homenr), gmx_omp_nthreads_get(emntDefault));
+        put_atoms_in_box_omp(
+                fr->pbcType, box, x.subArray(0, md.homenr), gmx_omp_nthreads_get(ModuleMultiThread::Default));
     }
 
     if (nflexcon)
@@ -1083,6 +1085,7 @@ void relax_shell_flexcon(FILE*                         fplog,
              mu_tot,
              t,
              nullptr,
+             longRangeNonbondeds,
              (bDoNS ? GMX_FORCE_NS : 0) | shellfc_flags,
              ddBalanceRegionHandler);
 
@@ -1223,6 +1226,7 @@ void relax_shell_flexcon(FILE*                         fplog,
                  mu_tot,
                  t,
                  nullptr,
+                 longRangeNonbondeds,
                  shellfc_flags,
                  ddBalanceRegionHandler);
         accumulatePotentialEnergies(enerd, lambda, inputrec->fepvals.get());