diff --git a/src/DPD-MESO/pair_mdpd_rhosum.cpp b/src/DPD-MESO/pair_mdpd_rhosum.cpp index 4501adf4f4..b44ca94c4e 100644 --- a/src/DPD-MESO/pair_mdpd_rhosum.cpp +++ b/src/DPD-MESO/pair_mdpd_rhosum.cpp @@ -27,7 +27,6 @@ #include "error.h" #include "memory.h" #include "neigh_list.h" -#include "neigh_request.h" #include "neighbor.h" #include @@ -67,9 +66,7 @@ void PairMDPDRhoSum::init_style() error->all(FLERR,"Pair style mdpd/rhosum requires atom attribute rho"); // need a full neighbor list - int irequest = neighbor->request(this,instance_me); - neighbor->requests[irequest]->half = 0; - neighbor->requests[irequest]->full = 1; + neighbor->add_request(this, NeighConst::REQ_FULL); } /* ---------------------------------------------------------------------- */ diff --git a/src/DPD-REACT/fix_rx.cpp b/src/DPD-REACT/fix_rx.cpp index bdc28e743f..f7a84edf09 100644 --- a/src/DPD-REACT/fix_rx.cpp +++ b/src/DPD-REACT/fix_rx.cpp @@ -25,7 +25,6 @@ #include "memory.h" #include "modify.h" #include "neigh_list.h" -#include "neigh_request.h" #include "neighbor.h" #include "pair_dpd_fdt_energy.h" #include "update.h" @@ -595,9 +594,7 @@ void FixRX::init() // need a half neighbor list // built whenever re-neighboring occurs - int irequest = neighbor->request(this,instance_me); - neighbor->requests[irequest]->pair = 0; - neighbor->requests[irequest]->fix = 1; + neighbor->add_request(this); } /* ---------------------------------------------------------------------- */ diff --git a/src/DPD-REACT/pair_dpd_fdt.cpp b/src/DPD-REACT/pair_dpd_fdt.cpp index 1205ddc94c..a39198710d 100644 --- a/src/DPD-REACT/pair_dpd_fdt.cpp +++ b/src/DPD-REACT/pair_dpd_fdt.cpp @@ -314,7 +314,7 @@ void PairDPDfdt::init_style() error->all(FLERR,"Pair dpd/fdt requires ghost atoms store velocity"); splitFDT_flag = false; - neighbor->request(this,instance_me); + neighbor->add_request(this); for (int i = 0; i < modify->nfix; i++) if (utils::strmatch(modify->fix[i]->style,"^shardlow")) { splitFDT_flag = true; diff --git a/src/DPD-REACT/pair_dpd_fdt_energy.cpp b/src/DPD-REACT/pair_dpd_fdt_energy.cpp index 01f9ea19d7..02396a07f1 100644 --- a/src/DPD-REACT/pair_dpd_fdt_energy.cpp +++ b/src/DPD-REACT/pair_dpd_fdt_energy.cpp @@ -407,7 +407,7 @@ void PairDPDfdtEnergy::init_style() error->all(FLERR,"Pair dpd/fdt/energy requires ghost atoms store velocity"); splitFDT_flag = false; - neighbor->request(this,instance_me); + neighbor->add_request(this); for (int i = 0; i < modify->nfix; i++) if (utils::strmatch(modify->fix[i]->style,"^shardlow")) { splitFDT_flag = true; diff --git a/src/DPD-SMOOTH/pair_sdpd_taitwater_isothermal.cpp b/src/DPD-SMOOTH/pair_sdpd_taitwater_isothermal.cpp index 1e797938f9..f5ccb15eac 100644 --- a/src/DPD-SMOOTH/pair_sdpd_taitwater_isothermal.cpp +++ b/src/DPD-SMOOTH/pair_sdpd_taitwater_isothermal.cpp @@ -309,10 +309,9 @@ void PairSDPDTaitwaterIsothermal::coeff (int narg, char **arg) { void PairSDPDTaitwaterIsothermal::init_style() { if ((!atom->rho_flag) || (atom->drho == nullptr)) - error->all(FLERR,"Pair style dpd/taitwater/isothermal requires atom " - "attributes rho and drho"); + error->all(FLERR,"Pair style dpd/taitwater/isothermal requires atom attributes rho and drho"); - neighbor->request(this,instance_me); + neighbor->add_request(this); } /* ---------------------------------------------------------------------- diff --git a/src/DRUDE/pair_coul_tt.cpp b/src/DRUDE/pair_coul_tt.cpp index c3e97b49da..1e3892c414 100644 --- a/src/DRUDE/pair_coul_tt.cpp +++ b/src/DRUDE/pair_coul_tt.cpp @@ -291,7 +291,7 @@ void PairCoulTT::init_style() if (ifix == modify->nfix) error->all(FLERR, "Pair coul/tt requires fix drude"); fix_drude = (FixDrude *) modify->fix[ifix]; - neighbor->request(this,instance_me); + neighbor->add_request(this); } /* ---------------------------------------------------------------------- diff --git a/src/DRUDE/pair_lj_cut_thole_long.cpp b/src/DRUDE/pair_lj_cut_thole_long.cpp index 3cf085a723..53e95c087e 100644 --- a/src/DRUDE/pair_lj_cut_thole_long.cpp +++ b/src/DRUDE/pair_lj_cut_thole_long.cpp @@ -18,21 +18,21 @@ #include "pair_lj_cut_thole_long.h" -#include -#include -#include "fix_drude.h" #include "atom.h" #include "comm.h" +#include "domain.h" +#include "error.h" +#include "fix_drude.h" #include "force.h" #include "kspace.h" -#include "neighbor.h" -#include "neigh_list.h" #include "math_const.h" #include "memory.h" -#include "error.h" - #include "modify.h" -#include "domain.h" +#include "neigh_list.h" +#include "neighbor.h" + +#include +#include using namespace LAMMPS_NS; using namespace MathConst; @@ -366,7 +366,7 @@ void PairLJCutTholeLong::init_style() error->all(FLERR, "Pair style lj/cut/thole/long requires fix drude"); fix_drude = (FixDrude *) modify->fix[ifix]; - neighbor->request(this,instance_me); + neighbor->add_request(this); cut_coulsq = cut_coul * cut_coul; diff --git a/src/DRUDE/pair_thole.cpp b/src/DRUDE/pair_thole.cpp index 97a3f48343..126e611fcf 100644 --- a/src/DRUDE/pair_thole.cpp +++ b/src/DRUDE/pair_thole.cpp @@ -14,20 +14,20 @@ #include "pair_thole.h" -#include -#include #include "atom.h" #include "comm.h" -#include "force.h" -#include "neighbor.h" -#include "neigh_list.h" -#include "memory.h" +#include "domain.h" #include "error.h" - #include "fix.h" #include "fix_drude.h" -#include "domain.h" +#include "force.h" +#include "memory.h" #include "modify.h" +#include "neigh_list.h" +#include "neighbor.h" + +#include +#include using namespace LAMMPS_NS; @@ -260,7 +260,7 @@ void PairThole::init_style() if (ifix == modify->nfix) error->all(FLERR, "Pair thole requires fix drude"); fix_drude = (FixDrude *) modify->fix[ifix]; - neighbor->request(this,instance_me); + neighbor->add_request(this); } /* ---------------------------------------------------------------------- diff --git a/src/EFF/pair_eff_cut.cpp b/src/EFF/pair_eff_cut.cpp index af781b1404..a6a33c4972 100644 --- a/src/EFF/pair_eff_cut.cpp +++ b/src/EFF/pair_eff_cut.cpp @@ -16,23 +16,22 @@ Contributing author: Andres Jaramillo-Botero ------------------------------------------------------------------------- */ - -#include - -#include #include "pair_eff_cut.h" #include "pair_eff_inline.h" -#include "atom.h" -#include "update.h" -#include "min.h" -#include "domain.h" -#include "comm.h" -#include "force.h" -#include "neighbor.h" -#include "neigh_list.h" -#include "memory.h" -#include "error.h" +#include "atom.h" +#include "comm.h" +#include "domain.h" +#include "error.h" +#include "force.h" +#include "memory.h" +#include "min.h" +#include "neigh_list.h" +#include "neighbor.h" +#include "update.h" + +#include +#include using namespace LAMMPS_NS; @@ -889,9 +888,9 @@ void PairEffCut::init_style() if (flagall && !ecp_found) error->all(FLERR,"Need to specify ECP type on pair_style command"); - // need a half neigh list and optionally a granular history neigh list + // need a half neigh list - neighbor->request(this,instance_me); + neighbor->add_request(this); } /* ---------------------------------------------------------------------- diff --git a/src/EXTRA-COMPUTE/compute_ackland_atom.cpp b/src/EXTRA-COMPUTE/compute_ackland_atom.cpp index dc55167dc5..2a16db638f 100644 --- a/src/EXTRA-COMPUTE/compute_ackland_atom.cpp +++ b/src/EXTRA-COMPUTE/compute_ackland_atom.cpp @@ -27,7 +27,6 @@ #include "memory.h" #include "modify.h" #include "neigh_list.h" -#include "neigh_request.h" #include "neighbor.h" #include "pair.h" #include "update.h" @@ -86,12 +85,7 @@ void ComputeAcklandAtom::init() { // need an occasional full neighbor list - int irequest = neighbor->request(this,instance_me); - neighbor->requests[irequest]->pair = 0; - neighbor->requests[irequest]->compute = 1; - neighbor->requests[irequest]->half = 0; - neighbor->requests[irequest]->full = 1; - neighbor->requests[irequest]->occasional = 1; + neighbor->add_request(this, NeighConst::REQ_FULL | NeighConst::REQ_OCCASIONAL); int count = 0; for (int i = 0; i < modify->ncompute; i++) diff --git a/src/EXTRA-COMPUTE/compute_adf.cpp b/src/EXTRA-COMPUTE/compute_adf.cpp index 0cfed0cd80..c33edab502 100644 --- a/src/EXTRA-COMPUTE/compute_adf.cpp +++ b/src/EXTRA-COMPUTE/compute_adf.cpp @@ -336,16 +336,8 @@ void ComputeADF::init() // (until next reneighbor), so it needs to contain atoms further // than maxouter apart, just like a normal neighbor list does - int irequest = neighbor->request(this,instance_me); - neighbor->requests[irequest]->half = 0; - neighbor->requests[irequest]->full = 1; - neighbor->requests[irequest]->pair = 0; - neighbor->requests[irequest]->compute = 1; - neighbor->requests[irequest]->occasional = 1; - if (mycutneigh > 0.0) { - neighbor->requests[irequest]->cut = 1; - neighbor->requests[irequest]->cutoff = mycutneigh; - } + auto req = neighbor->add_request(this, NeighConst::REQ_FULL | NeighConst::REQ_OCCASIONAL); + if (mycutneigh > 0.0) req->set_cutoff(mycutneigh); } /* ---------------------------------------------------------------------- */ diff --git a/src/EXTRA-COMPUTE/compute_ave_sphere_atom.cpp b/src/EXTRA-COMPUTE/compute_ave_sphere_atom.cpp index 7238e7bbf3..d65b5b1d38 100644 --- a/src/EXTRA-COMPUTE/compute_ave_sphere_atom.cpp +++ b/src/EXTRA-COMPUTE/compute_ave_sphere_atom.cpp @@ -17,13 +17,13 @@ #include "comm.h" #include "error.h" #include "force.h" +#include "math_const.h" #include "memory.h" #include "neigh_list.h" #include "neigh_request.h" #include "neighbor.h" #include "pair.h" #include "update.h" -#include "math_const.h" #include @@ -103,16 +103,8 @@ void ComputeAveSphereAtom::init() // need an occasional full neighbor list - int irequest = neighbor->request(this,instance_me); - neighbor->requests[irequest]->pair = 0; - neighbor->requests[irequest]->compute = 1; - neighbor->requests[irequest]->half = 0; - neighbor->requests[irequest]->full = 1; - neighbor->requests[irequest]->occasional = 1; - if (cutflag) { - neighbor->requests[irequest]->cut = 1; - neighbor->requests[irequest]->cutoff = cutoff; - } + auto req = neighbor->add_request(this, NeighConst::REQ_FULL | NeighConst::REQ_OCCASIONAL); + if (cutflag) req->set_cutoff(cutoff); } /* ---------------------------------------------------------------------- */ diff --git a/src/EXTRA-COMPUTE/compute_basal_atom.cpp b/src/EXTRA-COMPUTE/compute_basal_atom.cpp index eacb3cf267..aad949530e 100644 --- a/src/EXTRA-COMPUTE/compute_basal_atom.cpp +++ b/src/EXTRA-COMPUTE/compute_basal_atom.cpp @@ -17,20 +17,21 @@ Copyright (C) 2013 ------------------------------------------------------------------------- */ +#include "compute_basal_atom.h" + +#include "atom.h" +#include "comm.h" +#include "error.h" +#include "force.h" +#include "memory.h" +#include "modify.h" +#include "neigh_list.h" +#include "neighbor.h" +#include "pair.h" +#include "update.h" + #include #include -#include "compute_basal_atom.h" -#include "atom.h" -#include "update.h" -#include "modify.h" -#include "neighbor.h" -#include "neigh_list.h" -#include "neigh_request.h" -#include "force.h" -#include "pair.h" -#include "comm.h" -#include "memory.h" -#include "error.h" using namespace LAMMPS_NS; @@ -70,17 +71,9 @@ void ComputeBasalAtom::init() { // need an occasional full neighbor list - int irequest = neighbor->request(this,instance_me); - neighbor->requests[irequest]->pair = 0; - neighbor->requests[irequest]->compute = 1; - neighbor->requests[irequest]->half = 0; - neighbor->requests[irequest]->full = 1; - neighbor->requests[irequest]->occasional = 1; + neighbor->add_request(this, NeighConst::REQ_FULL | NeighConst::REQ_OCCASIONAL); - int count1 = 0; - for (int i = 0; i < modify->ncompute; i++) - if (strcmp(modify->compute[i]->style,"basal/atom") == 0) count1++; - if (count1 > 1 && comm->me == 0) + if ((modify->get_compute_by_style("basal/atom").size() > 1) && (comm->me == 0)) error->warning(FLERR,"More than one compute basal/atom"); } diff --git a/src/EXTRA-COMPUTE/compute_cnp_atom.cpp b/src/EXTRA-COMPUTE/compute_cnp_atom.cpp index a056b4c991..1f74188c06 100644 --- a/src/EXTRA-COMPUTE/compute_cnp_atom.cpp +++ b/src/EXTRA-COMPUTE/compute_cnp_atom.cpp @@ -24,19 +24,19 @@ #include "compute_cnp_atom.h" -#include -#include #include "atom.h" -#include "update.h" -#include "modify.h" -#include "neighbor.h" -#include "neigh_list.h" -#include "neigh_request.h" -#include "force.h" -#include "pair.h" #include "comm.h" -#include "memory.h" #include "error.h" +#include "force.h" +#include "memory.h" +#include "modify.h" +#include "neigh_list.h" +#include "neighbor.h" +#include "pair.h" +#include "update.h" + +#include +#include using namespace LAMMPS_NS; @@ -111,12 +111,7 @@ void ComputeCNPAtom::init() error->warning(FLERR,"More than one compute cnp/atom defined"); // need an occasional full neighbor list - int irequest = neighbor->request(this,instance_me); - neighbor->requests[irequest]->pair = 0; - neighbor->requests[irequest]->compute = 1; - neighbor->requests[irequest]->half = 0; - neighbor->requests[irequest]->full = 1; - neighbor->requests[irequest]->occasional = 1; + neighbor->add_request(this, NeighConst::REQ_FULL | NeighConst::REQ_OCCASIONAL); } /* ---------------------------------------------------------------------- */ diff --git a/src/EXTRA-COMPUTE/compute_entropy_atom.cpp b/src/EXTRA-COMPUTE/compute_entropy_atom.cpp index ac53bf1e7f..20de069d50 100644 --- a/src/EXTRA-COMPUTE/compute_entropy_atom.cpp +++ b/src/EXTRA-COMPUTE/compute_entropy_atom.cpp @@ -27,7 +27,6 @@ #include "memory.h" #include "modify.h" #include "neigh_list.h" -#include "neigh_request.h" #include "neighbor.h" #include "pair.h" #include "update.h" @@ -110,8 +109,7 @@ ComputeEntropyAtom::~ComputeEntropyAtom() void ComputeEntropyAtom::init() { if (force->pair == nullptr) - error->all(FLERR,"Compute entropy/atom requires a pair style be" - " defined"); + error->all(FLERR,"Compute entropy/atom requires a pair style be defined"); if ((cutoff+cutoff2) > (force->pair->cutforce + neighbor->skin)) { @@ -126,23 +124,16 @@ void ComputeEntropyAtom::init() if (count > 1 && comm->me == 0) error->warning(FLERR,"More than one compute entropy/atom"); - // Request neighbor list - int irequest = neighbor->request(this,instance_me); - neighbor->requests[irequest]->pair = 0; - neighbor->requests[irequest]->compute = 1; - neighbor->requests[irequest]->half = 0; - neighbor->requests[irequest]->full = 1; + // Request a full neighbor list + int list_flags = NeighConst::REQ_FULL; if (avg_flag) { - // need a full neighbor list with neighbors of the ghost atoms - neighbor->requests[irequest]->occasional = 0; - neighbor->requests[irequest]->ghost = 1; + // need neighbors of the ghost atoms + list_flags |= NeighConst::REQ_GHOST; } else { - // need a regular full neighbor list - // can build it occasionally - neighbor->requests[irequest]->occasional = 1; - neighbor->requests[irequest]->ghost = 0; + // may build it occasionally + list_flags |= NeighConst::REQ_OCCASIONAL; } - + neighbor->add_request(this, list_flags); } /* ---------------------------------------------------------------------- */ diff --git a/src/EXTRA-COMPUTE/compute_hexorder_atom.cpp b/src/EXTRA-COMPUTE/compute_hexorder_atom.cpp index 4fd4dc34a0..c2ccb3ca47 100644 --- a/src/EXTRA-COMPUTE/compute_hexorder_atom.cpp +++ b/src/EXTRA-COMPUTE/compute_hexorder_atom.cpp @@ -17,21 +17,22 @@ ------------------------------------------------------------------------- */ #include "compute_hexorder_atom.h" -#include -#include -#include + #include "atom.h" -#include "update.h" -#include "modify.h" -#include "neighbor.h" -#include "neigh_list.h" -#include "neigh_request.h" -#include "force.h" -#include "pair.h" #include "comm.h" -#include "memory.h" #include "error.h" +#include "force.h" #include "math_const.h" +#include "memory.h" +#include "modify.h" +#include "neigh_list.h" +#include "neighbor.h" +#include "pair.h" +#include "update.h" + +#include +#include +#include #ifdef DBL_EPSILON #define MY_EPSILON (10.0*DBL_EPSILON) @@ -109,22 +110,13 @@ void ComputeHexOrderAtom::init() error->all(FLERR,"Compute hexorder/atom requires a pair style be defined"); if (cutsq == 0.0) cutsq = force->pair->cutforce * force->pair->cutforce; else if (sqrt(cutsq) > force->pair->cutforce) - error->all(FLERR, - "Compute hexorder/atom cutoff is longer than pairwise cutoff"); + error->all(FLERR, "Compute hexorder/atom cutoff is longer than pairwise cutoff"); // need an occasional full neighbor list - int irequest = neighbor->request(this,instance_me); - neighbor->requests[irequest]->pair = 0; - neighbor->requests[irequest]->compute = 1; - neighbor->requests[irequest]->half = 0; - neighbor->requests[irequest]->full = 1; - neighbor->requests[irequest]->occasional = 1; + neighbor->add_request(this, NeighConst::REQ_FULL | NeighConst::REQ_OCCASIONAL); - int count = 0; - for (int i = 0; i < modify->ncompute; i++) - if (strcmp(modify->compute[i]->style,"hexorder/atom") == 0) count++; - if (count > 1 && comm->me == 0) + if ((modify->get_compute_by_style("hexorder/atom").size() > 1) && (comm->me == 0)) error->warning(FLERR,"More than one compute hexorder/atom"); } diff --git a/src/EXTRA-COMPUTE/compute_hma.cpp b/src/EXTRA-COMPUTE/compute_hma.cpp index 7c7a9d6226..23dbb07aa8 100644 --- a/src/EXTRA-COMPUTE/compute_hma.cpp +++ b/src/EXTRA-COMPUTE/compute_hma.cpp @@ -62,7 +62,6 @@ https://doi.org/10.1103/PhysRevE.92.043303 #include "memory.h" #include "modify.h" #include "neigh_list.h" -#include "neigh_request.h" #include "neighbor.h" #include "pair.h" #include "update.h" @@ -178,10 +177,7 @@ void ComputeHMA::init() { error->all(FLERR,"Pair style does not support compute hma cv"); } - int irequest = neighbor->request(this,instance_me); - neighbor->requests[irequest]->pair = 0; - neighbor->requests[irequest]->compute = 1; - neighbor->requests[irequest]->occasional = 1; + neighbor->add_request(this, NeighConst::REQ_OCCASIONAL); } void ComputeHMA::init_list(int /* id */, NeighList *ptr) diff --git a/src/EXTRA-COMPUTE/compute_stress_cartesian.cpp b/src/EXTRA-COMPUTE/compute_stress_cartesian.cpp index c9d8513622..92405d046a 100644 --- a/src/EXTRA-COMPUTE/compute_stress_cartesian.cpp +++ b/src/EXTRA-COMPUTE/compute_stress_cartesian.cpp @@ -22,7 +22,6 @@ #include "memory.h" #include "modify.h" #include "neigh_list.h" -#include "neigh_request.h" #include "neighbor.h" #include "pair.h" @@ -181,10 +180,7 @@ void ComputeStressCartesian::init() error->all(FLERR, "Pair style does not support compute stress/cartesian"); // need an occasional half neighbor list. - int irequest = neighbor->request(this, instance_me); - neighbor->requests[irequest]->pair = 0; - neighbor->requests[irequest]->compute = 1; - neighbor->requests[irequest]->occasional = 1; + neighbor->add_request(this, NeighConst::REQ_OCCASIONAL); } /* ---------------------------------------------------------------------- */ diff --git a/src/EXTRA-COMPUTE/compute_stress_cylinder.cpp b/src/EXTRA-COMPUTE/compute_stress_cylinder.cpp index c829871ccd..e4c246b469 100644 --- a/src/EXTRA-COMPUTE/compute_stress_cylinder.cpp +++ b/src/EXTRA-COMPUTE/compute_stress_cylinder.cpp @@ -23,7 +23,6 @@ #include "memory.h" #include "modify.h" #include "neigh_list.h" -#include "neigh_request.h" #include "neighbor.h" #include "pair.h" #include "update.h" @@ -214,10 +213,7 @@ void ComputeStressCylinder::init() } // need an occasional half neighbor list - int irequest = neighbor->request(this, instance_me); - neighbor->requests[irequest]->pair = 0; - neighbor->requests[irequest]->compute = 1; - neighbor->requests[irequest]->occasional = 1; + neighbor->add_request(this, NeighConst::REQ_OCCASIONAL); for (int zzz = 0; zzz < nzbins; zzz++) binz[zzz] = (((double) zzz) + 0.5) * bin_width + zlo; } diff --git a/src/EXTRA-COMPUTE/compute_stress_mop.cpp b/src/EXTRA-COMPUTE/compute_stress_mop.cpp index ad98374201..883321bf2b 100644 --- a/src/EXTRA-COMPUTE/compute_stress_mop.cpp +++ b/src/EXTRA-COMPUTE/compute_stress_mop.cpp @@ -18,20 +18,19 @@ #include "compute_stress_mop.h" +#include "atom.h" +#include "domain.h" +#include "error.h" +#include "force.h" +#include "memory.h" +#include "neigh_list.h" +#include "neighbor.h" +#include "pair.h" +#include "update.h" + #include #include -#include "atom.h" -#include "update.h" -#include "domain.h" -#include "neighbor.h" -#include "force.h" -#include "pair.h" -#include "neigh_request.h" -#include "neigh_list.h" -#include "error.h" -#include "memory.h" - using namespace LAMMPS_NS; enum{X,Y,Z}; @@ -199,10 +198,7 @@ void ComputeStressMop::init() } // need an occasional half neighbor list - int irequest = neighbor->request((void *) this); - neighbor->requests[irequest]->pair = 0; - neighbor->requests[irequest]->compute = 1; - neighbor->requests[irequest]->occasional = 1; + neighbor->add_request(this, NeighConst::REQ_OCCASIONAL); } /* ---------------------------------------------------------------------- */ diff --git a/src/EXTRA-COMPUTE/compute_stress_mop_profile.cpp b/src/EXTRA-COMPUTE/compute_stress_mop_profile.cpp index 9f70cfb723..fc01903aa1 100644 --- a/src/EXTRA-COMPUTE/compute_stress_mop_profile.cpp +++ b/src/EXTRA-COMPUTE/compute_stress_mop_profile.cpp @@ -18,20 +18,19 @@ #include "compute_stress_mop_profile.h" -#include -#include - #include "atom.h" #include "update.h" #include "domain.h" #include "neighbor.h" #include "force.h" #include "pair.h" -#include "neigh_request.h" #include "neigh_list.h" #include "error.h" #include "memory.h" +#include +#include + using namespace LAMMPS_NS; enum{X,Y,Z}; @@ -200,10 +199,7 @@ void ComputeStressMopProfile::init() // need an occasional half neighbor list - int irequest = neighbor->request((void *) this); - neighbor->requests[irequest]->pair = 0; - neighbor->requests[irequest]->compute = 1; - neighbor->requests[irequest]->occasional = 1; + neighbor->add_request(this, NeighConst::REQ_OCCASIONAL); } /* ---------------------------------------------------------------------- */ diff --git a/src/EXTRA-COMPUTE/compute_stress_spherical.cpp b/src/EXTRA-COMPUTE/compute_stress_spherical.cpp index 4f4570048f..7988f856df 100644 --- a/src/EXTRA-COMPUTE/compute_stress_spherical.cpp +++ b/src/EXTRA-COMPUTE/compute_stress_spherical.cpp @@ -142,10 +142,7 @@ void ComputeStressSpherical::init() for (int bin = 0; bin < nbins; bin++) invV[bin] = 0.75 / (MY_PI * (cube((bin + 1) * bin_width) - cube(bin * bin_width))); - int irequest = neighbor->request(this, instance_me); - neighbor->requests[irequest]->pair = 0; - neighbor->requests[irequest]->compute = 1; - neighbor->requests[irequest]->occasional = 1; + neighbor->add_request(this, NeighConst::REQ_OCCASIONAL); } /* ---------------------------------------------------------------------- */ diff --git a/src/EXTRA-FIX/fix_electron_stopping.cpp b/src/EXTRA-FIX/fix_electron_stopping.cpp index 5bb3831d46..a61cedcf27 100644 --- a/src/EXTRA-FIX/fix_electron_stopping.cpp +++ b/src/EXTRA-FIX/fix_electron_stopping.cpp @@ -27,7 +27,6 @@ #include "force.h" #include "memory.h" #include "neigh_list.h" -#include "neigh_request.h" #include "neighbor.h" #include "potential_file_reader.h" #include "region.h" @@ -139,12 +138,7 @@ void FixElectronStopping::init() SeLoss = 0.0; // need an occasional full neighbor list - int irequest = neighbor->request(this, instance_me); - neighbor->requests[irequest]->pair = 0; - neighbor->requests[irequest]->fix = 1; - neighbor->requests[irequest]->half = 0; - neighbor->requests[irequest]->full = 1; - neighbor->requests[irequest]->occasional = 1; + neighbor->add_request(this, NeighConst::REQ_FULL | NeighConst::REQ_OCCASIONAL); } /* ---------------------------------------------------------------------- */ diff --git a/src/compute_rdf.cpp b/src/compute_rdf.cpp index dd3c8f5103..a5068b5acd 100644 --- a/src/compute_rdf.cpp +++ b/src/compute_rdf.cpp @@ -204,10 +204,8 @@ void ComputeRDF::init() // (until next reneighbor), so it needs to contain atoms further // than cutoff_user apart, just like a normal neighbor list does - if (cutflag) - neighbor->add_request(this,NeighConst::REQ_OCCASIONAL)->set_cutoff(mycutneigh); - else - neighbor->add_request(this,NeighConst::REQ_OCCASIONAL); + auto req = neighbor->add_request(this, NeighConst::REQ_OCCASIONAL); + if (cutflag) req->set_cutoff(mycutneigh); } /* ---------------------------------------------------------------------- */