224 lines
7.0 KiB
C++
224 lines
7.0 KiB
C++
// clang-format off
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/* ----------------------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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https://www.lammps.org/, Sandia National Laboratories
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LAMMPS development team: developers@lammps.org
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Copyright (2003) Sandia Corporation. Under the terms of Contract
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DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
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certain rights in this software. This software is distributed under
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the GNU General Public License.
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See the README file in the top-level LAMMPS directory.
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------------------------------------------------------------------------- */
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#include "npair_skip_respa.h"
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#include "atom.h"
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#include "error.h"
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#include "my_page.h"
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#include "neigh_list.h"
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#include "neigh_request.h"
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using namespace LAMMPS_NS;
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/* ---------------------------------------------------------------------- */
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template<int TRIM>
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NPairSkipRespaTemp<TRIM>::NPairSkipRespaTemp(LAMMPS *lmp) : NPair(lmp) {}
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/* ----------------------------------------------------------------------
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build skip list for subset of types from parent list
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iskip and ijskip flag which atom types and type pairs to skip
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this is for respa lists, copy the inner/middle values from parent
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------------------------------------------------------------------------- */
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template<int TRIM>
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void NPairSkipRespaTemp<TRIM>::build(NeighList *list)
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{
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int i, j, ii, jj, n, itype, jtype, jnum, joriginal, n_inner, n_middle;
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int *neighptr, *jlist, *neighptr_inner, *neighptr_middle;
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int *type = atom->type;
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tagint *molecule = atom->molecule;
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int *ilist = list->ilist;
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int *numneigh = list->numneigh;
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int **firstneigh = list->firstneigh;
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MyPage<int> *ipage = list->ipage;
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int molskip = list->molskip;
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int *ilist_skip = list->listskip->ilist;
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int *numneigh_skip = list->listskip->numneigh;
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int **firstneigh_skip = list->listskip->firstneigh;
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int inum_skip = list->listskip->inum;
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int *iskip = list->iskip;
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int **ijskip = list->ijskip;
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int *ilist_inner = list->ilist_inner;
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int *numneigh_inner = list->numneigh_inner;
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int **firstneigh_inner = list->firstneigh_inner;
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MyPage<int> *ipage_inner = list->ipage_inner;
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int *numneigh_inner_skip = list->listskip->numneigh_inner;
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int **firstneigh_inner_skip = list->listskip->firstneigh_inner;
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int *ilist_middle, *numneigh_middle, **firstneigh_middle;
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MyPage<int> *ipage_middle;
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int *numneigh_middle_skip, **firstneigh_middle_skip;
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int respamiddle = list->respamiddle;
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if (respamiddle) {
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ilist_middle = list->ilist_middle;
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numneigh_middle = list->numneigh_middle;
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firstneigh_middle = list->firstneigh_middle;
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ipage_middle = list->ipage_middle;
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numneigh_middle_skip = list->listskip->numneigh_middle;
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firstneigh_middle_skip = list->listskip->firstneigh_middle;
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}
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int inum = 0;
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ipage->reset();
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ipage_inner->reset();
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if (respamiddle) ipage_middle->reset();
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double **x = atom->x;
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double xtmp, ytmp, ztmp;
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double delx, dely, delz, rsq;
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double cutsq_custom = cutoff_custom * cutoff_custom;
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// loop over atoms in other list
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// skip I atom entirely if iskip is set for type[I]
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// skip I,J pair if ijskip is set for type[I],type[J]
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for (ii = 0; ii < inum_skip; ii++) {
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i = ilist_skip[ii];
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itype = type[i];
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if (!molskip && iskip[itype]) continue;
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if (TRIM) {
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xtmp = x[i][0];
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ytmp = x[i][1];
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ztmp = x[i][2];
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}
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n = n_inner = 0;
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neighptr = ipage->vget();
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neighptr_inner = ipage_inner->vget();
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if (respamiddle) {
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n_middle = 0;
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neighptr_middle = ipage_middle->vget();
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}
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// loop over parent outer rRESPA list
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jlist = firstneigh_skip[i];
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jnum = numneigh_skip[i];
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for (jj = 0; jj < jnum; jj++) {
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joriginal = jlist[jj];
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j = joriginal & NEIGHMASK;
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jtype = type[j];
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if (!molskip && ijskip[itype][jtype]) continue;
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if ((molskip == NeighRequest::INTRA) && (molecule[i] != molecule[j])) continue;
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if ((molskip == NeighRequest::INTER) && (molecule[i] == molecule[j])) continue;
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if (TRIM) {
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delx = xtmp - x[j][0];
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dely = ytmp - x[j][1];
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delz = ztmp - x[j][2];
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rsq = delx * delx + dely * dely + delz * delz;
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double cutsq_trim = (cutsq_custom > 0.0) ? cutsq_custom : cutneighsq[itype][jtype];
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if (rsq > cutsq_trim) continue;
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}
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neighptr[n++] = joriginal;
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}
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// loop over parent inner rRESPA list
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jlist = firstneigh_inner_skip[i];
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jnum = numneigh_inner_skip[i];
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for (jj = 0; jj < jnum; jj++) {
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joriginal = jlist[jj];
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j = joriginal & NEIGHMASK;
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jtype = type[j];
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if (!molskip && ijskip[itype][jtype]) continue;
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if ((molskip == NeighRequest::INTRA) && (molecule[i] != molecule[j])) continue;
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if ((molskip == NeighRequest::INTER) && (molecule[i] == molecule[j])) continue;
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if (TRIM) {
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delx = xtmp - x[j][0];
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dely = ytmp - x[j][1];
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delz = ztmp - x[j][2];
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rsq = delx * delx + dely * dely + delz * delz;
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double cutsq_trim = (cutsq_custom > 0.0) ? cutsq_custom : cut_inner_sq;
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if (rsq > cutsq_trim) continue;
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}
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neighptr_inner[n_inner++] = joriginal;
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}
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// loop over parent middle rRESPA list
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if (respamiddle) {
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jlist = firstneigh_middle_skip[i];
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jnum = numneigh_middle_skip[i];
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for (jj = 0; jj < jnum; jj++) {
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joriginal = jlist[jj];
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j = joriginal & NEIGHMASK;
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jtype = type[j];
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if (!molskip && ijskip[itype][jtype]) continue;
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if ((molskip == NeighRequest::INTRA) && (molecule[i] != molecule[j])) continue;
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if ((molskip == NeighRequest::INTER) && (molecule[i] == molecule[j])) continue;
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if (TRIM) {
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delx = xtmp - x[j][0];
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dely = ytmp - x[j][1];
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delz = ztmp - x[j][2];
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rsq = delx * delx + dely * dely + delz * delz;
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double cutsq_trim = (cutsq_custom > 0.0) ? cutsq_custom : cut_middle_sq;
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if (rsq > cutsq_trim) continue;
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}
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neighptr_middle[n_middle++] = joriginal;
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}
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}
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ilist[inum] = i;
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firstneigh[i] = neighptr;
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numneigh[i] = n;
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ipage->vgot(n);
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if (ipage->status()) error->one(FLERR, Error::NOLASTLINE, "Neighbor list overflow, boost neigh_modify one" + utils::errorurl(36));
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ilist_inner[inum] = i;
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firstneigh_inner[i] = neighptr_inner;
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numneigh_inner[i] = n_inner;
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ipage_inner->vgot(n);
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if (ipage_inner->status()) error->one(FLERR, Error::NOLASTLINE, "Neighbor list overflow, boost neigh_modify one" + utils::errorurl(36));
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if (respamiddle) {
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ilist_middle[inum] = i;
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firstneigh_middle[i] = neighptr_middle;
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numneigh_middle[i] = n_middle;
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ipage_middle->vgot(n);
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if (ipage_middle->status()) error->one(FLERR, Error::NOLASTLINE, "Neighbor list overflow, boost neigh_modify one" + utils::errorurl(36));
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}
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inum++;
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}
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list->inum = inum;
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list->inum_inner = inum;
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if (respamiddle) list->inum_middle = inum;
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}
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namespace LAMMPS_NS {
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template class NPairSkipRespaTemp<0>;
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template class NPairSkipRespaTemp<1>;
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}
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