diff --git a/src/AWPMD/pair_awpmd_cut.cpp b/src/AWPMD/pair_awpmd_cut.cpp index 15cd316f12..0c95801421 100644 --- a/src/AWPMD/pair_awpmd_cut.cpp +++ b/src/AWPMD/pair_awpmd_cut.cpp @@ -26,7 +26,6 @@ #include "memory.h" #include "min.h" #include "neigh_list.h" -#include "neigh_request.h" #include "neighbor.h" #include "update.h" @@ -513,45 +512,18 @@ void PairAWPMDCut::init_style() if (!atom->q_flag || !atom->spin_flag || !atom->eradius_flag || !atom->erforce_flag ) // TO DO: adjust this to match approximation used - error->all(FLERR,"Pair awpmd/cut requires atom attributes " - "q, spin, eradius, erforce"); - - /* - if (vflag_atom) { // can't compute virial per atom - //warning-> - error->all(FLERR,"Pair style awpmd can't compute per atom virials"); - }*/ + error->all(FLERR,"Pair awpmd/cut requires atom attributes q, spin, eradius, erforce"); // add hook to minimizer for eradius and erforce if (update->whichflag == 2) int ignore = update->minimize->request(this,1,0.01); - // make sure to use the appropriate timestep when using real units - - /*if (update->whichflag == 1) { - if (force->qqr2e == 332.06371 && update->dt == 1.0) - error->all(FLERR,"You must lower the default real units timestep for pEFF "); - }*/ - - // need a half neigh list and optionally a granular history neigh list - - //int irequest = neighbor->request(this,instance_me); - - //if (atom->tag_enable == 0) - // error->all(FLERR,"Pair style reax requires atom IDs"); - - //if (force->newton_pair == 0) - //error->all(FLERR,"Pair style awpmd requires newton pair on"); - - //if (strcmp(update->unit_style,"real") != 0 && comm->me == 0) - //error->warning(FLERR,"Not using real units with pair reax"); - - int irequest = neighbor->request(this,instance_me); - neighbor->requests[irequest]->newton = 2; + neighbor->add_request(this, NeighConst::REQ_NEWTON_OFF); if (force->e_mass==0. || force->hhmrr2e==0. || force->mvh2r==0.) - error->all(FLERR,"Pair style awpmd requires e_mass and conversions hhmrr2e, mvh2r to be properly set for unit system"); + error->all(FLERR,"Pair style awpmd requires e_mass and conversions " + "hhmrr2e, mvh2r to be properly set for unit system"); wpmd->me=force->e_mass; wpmd->h2_me=force->hhmrr2e/force->e_mass; diff --git a/src/DPD-REACT/fix_shardlow.cpp b/src/DPD-REACT/fix_shardlow.cpp index e6368676d3..02a8af888e 100644 --- a/src/DPD-REACT/fix_shardlow.cpp +++ b/src/DPD-REACT/fix_shardlow.cpp @@ -45,7 +45,6 @@ #include "memory.h" #include "modify.h" #include "neigh_list.h" -#include "neigh_request.h" #include "neighbor.h" #include "npair.h" #include "npair_half_bin_newton_ssa.h" @@ -134,12 +133,8 @@ int FixShardlow::setmask() void FixShardlow::init() { - int irequest = neighbor->request(this,instance_me); - neighbor->requests[irequest]->pair = 0; - neighbor->requests[irequest]->fix = 1; - neighbor->requests[irequest]->ghost = 1; - neighbor->requests[irequest]->ssa = 1; - neighbor->requests[irequest]->newton = 1; // SSA requires newton on + // SSA requires newton on + neighbor->add_request(this, NeighConst::REQ_GHOST|NeighConst::REQ_NEWTON_ON|NeighConst::REQ_SSA); } /* ---------------------------------------------------------------------- */ diff --git a/src/OPENMP/pair_reaxff_omp.cpp b/src/OPENMP/pair_reaxff_omp.cpp index 1f320f76fc..53b473253b 100644 --- a/src/OPENMP/pair_reaxff_omp.cpp +++ b/src/OPENMP/pair_reaxff_omp.cpp @@ -45,7 +45,6 @@ #include "memory.h" #include "modify.h" #include "neigh_list.h" -#include "neigh_request.h" #include "neighbor.h" #include "update.h" @@ -127,9 +126,7 @@ void PairReaxFFOMP::init_style() // need a half neighbor list w/ Newton off and ghost neighbors // built whenever re-neighboring occurs - int irequest = neighbor->request(this,instance_me); - neighbor->requests[irequest]->newton = 2; - neighbor->requests[irequest]->ghost = 1; + neighbor->add_request(this, NeighConst::REQ_GHOST | NeighConst::REQ_NEWTON_OFF); cutmax = MAX3(api->control->nonb_cut, api->control->hbond_cut, api->control->bond_cut); if ((cutmax < 2.0*api->control->bond_cut) && (comm->me == 0)) diff --git a/src/REAXFF/fix_qeq_reaxff.cpp b/src/REAXFF/fix_qeq_reaxff.cpp index db5d5100ba..c2469ee9eb 100644 --- a/src/REAXFF/fix_qeq_reaxff.cpp +++ b/src/REAXFF/fix_qeq_reaxff.cpp @@ -32,7 +32,6 @@ #include "memory.h" #include "modify.h" #include "neigh_list.h" -#include "neigh_request.h" #include "neighbor.h" #include "pair.h" #include "region.h" @@ -419,10 +418,7 @@ void FixQEqReaxFF::init() // we need a half neighbor list w/ Newton off // built whenever re-neighboring occurs - int irequest = neighbor->request(this,instance_me); - neighbor->requests[irequest]->pair = 0; - neighbor->requests[irequest]->fix = 1; - neighbor->requests[irequest]->newton = 2; + neighbor->add_request(this, NeighConst::REQ_NEWTON_OFF); init_shielding(); init_taper(); diff --git a/src/REAXFF/pair_reaxff.cpp b/src/REAXFF/pair_reaxff.cpp index 991b6f0a30..94646fd8a7 100644 --- a/src/REAXFF/pair_reaxff.cpp +++ b/src/REAXFF/pair_reaxff.cpp @@ -33,7 +33,6 @@ #include "memory.h" #include "modify.h" #include "neigh_list.h" -#include "neigh_request.h" #include "neighbor.h" #include "update.h" #include "fix_acks2_reaxff.h" @@ -366,9 +365,7 @@ void PairReaxFF::init_style() // need a half neighbor list w/ Newton off and ghost neighbors // built whenever re-neighboring occurs - int irequest = neighbor->request(this,instance_me); - neighbor->requests[irequest]->newton = 2; - neighbor->requests[irequest]->ghost = 1; + neighbor->add_request(this, NeighConst::REQ_GHOST | NeighConst::REQ_NEWTON_OFF); cutmax = MAX3(api->control->nonb_cut, api->control->hbond_cut, api->control->bond_cut); if ((cutmax < 2.0*api->control->bond_cut) && (comm->me == 0)) diff --git a/src/neigh_request.cpp b/src/neigh_request.cpp index eeb10f78d4..c374861792 100644 --- a/src/neigh_request.cpp +++ b/src/neigh_request.cpp @@ -273,6 +273,7 @@ void NeighRequest::apply_flags(int flags) if (flags & REQ_OCCASIONAL) { occasional = 1; } if (flags & REQ_RESPA_INOUT) { respainner = respaouter = 1; } if (flags & REQ_RESPA_ALL) { respainner = respamiddle = respaouter = 1; } + if (flags & REQ_SSA) { ssa = 1; } // clang-format on } diff --git a/src/neighbor.h b/src/neighbor.h index 0a470a8f04..2ac25a6bcf 100644 --- a/src/neighbor.h +++ b/src/neighbor.h @@ -331,6 +331,7 @@ namespace NeighConst { REQ_RESPA_ALL = 1 << 6, REQ_NEWTON_ON = 1 << 8, REQ_NEWTON_OFF = 1 << 9, + REQ_SSA = 1 << 10, }; } // namespace NeighConst