309 lines
8.2 KiB
C++
309 lines
8.2 KiB
C++
/* ----------------------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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http://lammps.sandia.gov, Sandia National Laboratories
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Steve Plimpton, sjplimp@sandia.gov
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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 "pair_sph_rhosum.h"
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#include "atom.h"
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#include "force.h"
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#include "comm.h"
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#include "neigh_list.h"
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#include "neigh_request.h"
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#include "memory.h"
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#include "error.h"
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#include "neighbor.h"
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#include "update.h"
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#include "domain.h"
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using namespace LAMMPS_NS;
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/* ---------------------------------------------------------------------- */
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PairSPHRhoSum::PairSPHRhoSum(LAMMPS *lmp) : Pair(lmp)
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{
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restartinfo = 0;
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// set comm size needed by this Pair
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comm_forward = 1;
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first = 1;
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}
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/* ---------------------------------------------------------------------- */
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PairSPHRhoSum::~PairSPHRhoSum() {
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if (allocated) {
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memory->destroy(setflag);
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memory->destroy(cutsq);
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memory->destroy(cut);
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}
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}
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/* ----------------------------------------------------------------------
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init specific to this pair style
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------------------------------------------------------------------------- */
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void PairSPHRhoSum::init_style() {
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// need a full neighbor list
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int irequest = neighbor->request(this,instance_me);
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neighbor->requests[irequest]->half = 0;
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neighbor->requests[irequest]->full = 1;
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}
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/* ---------------------------------------------------------------------- */
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void PairSPHRhoSum::compute(int eflag, int vflag) {
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int i, j, ii, jj, jnum, itype, jtype;
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double xtmp, ytmp, ztmp, delx, dely, delz;
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double rsq, imass, h, ih, ihsq;
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int *jlist;
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double wf;
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// neighbor list variables
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int inum, *ilist, *numneigh, **firstneigh;
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ev_init(eflag, vflag);
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double **x = atom->x;
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double *rho = atom->rho;
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int *type = atom->type;
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double *mass = atom->mass;
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// check consistency of pair coefficients
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if (first) {
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for (i = 1; i <= atom->ntypes; i++) {
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for (j = 1; i <= atom->ntypes; i++) {
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if (cutsq[i][j] > 0.0) {
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if (!setflag[i][i] || !setflag[j][j]) {
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if (comm->me == 0) {
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printf(
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"SPH particle types %d and %d interact, but not all of their single particle properties are set.\n",
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i, j);
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}
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}
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}
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}
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}
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first = 0;
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}
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inum = list->inum;
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ilist = list->ilist;
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numneigh = list->numneigh;
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firstneigh = list->firstneigh;
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// recompute density
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// we use a full neighborlist here
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if (nstep != 0) {
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if ((update->ntimestep % nstep) == 0) {
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// initialize density with self-contribution,
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for (ii = 0; ii < inum; ii++) {
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i = ilist[ii];
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itype = type[i];
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imass = mass[itype];
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h = cut[itype][itype];
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if (domain->dimension == 3) {
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/*
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// Lucy kernel, 3d
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wf = 2.0889086280811262819e0 / (h * h * h);
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*/
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// quadric kernel, 3d
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wf = 2.1541870227086614782 / (h * h * h);
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} else {
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/*
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// Lucy kernel, 2d
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wf = 1.5915494309189533576e0 / (h * h);
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*/
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// quadric kernel, 2d
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wf = 1.5915494309189533576e0 / (h * h);
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}
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rho[i] = imass * wf;
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}
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// add density at each atom via kernel function overlap
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for (ii = 0; ii < inum; ii++) {
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i = ilist[ii];
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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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itype = type[i];
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jlist = firstneigh[i];
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jnum = numneigh[i];
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for (jj = 0; jj < jnum; jj++) {
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j = jlist[jj];
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j &= NEIGHMASK;
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jtype = type[j];
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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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if (rsq < cutsq[itype][jtype]) {
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h = cut[itype][jtype];
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ih = 1.0 / h;
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ihsq = ih * ih;
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if (domain->dimension == 3) {
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/*
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// Lucy kernel, 3d
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r = sqrt(rsq);
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wf = (h - r) * ihsq;
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wf = 2.0889086280811262819e0 * (h + 3. * r) * wf * wf * wf * ih;
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*/
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// quadric kernel, 3d
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wf = 1.0 - rsq * ihsq;
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wf = wf * wf;
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wf = wf * wf;
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wf = 2.1541870227086614782e0 * wf * ihsq * ih;
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} else {
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// Lucy kernel, 2d
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//r = sqrt(rsq);
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//wf = (h - r) * ihsq;
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//wf = 1.5915494309189533576e0 * (h + 3. * r) * wf * wf * wf;
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// quadric kernel, 2d
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wf = 1.0 - rsq * ihsq;
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wf = wf * wf;
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wf = wf * wf;
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wf = 1.5915494309189533576e0 * wf * ihsq;
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}
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rho[i] += mass[jtype] * wf;
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}
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}
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}
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}
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}
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// communicate densities
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comm->forward_comm_pair(this);
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}
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/* ----------------------------------------------------------------------
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allocate all arrays
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------------------------------------------------------------------------- */
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void PairSPHRhoSum::allocate() {
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allocated = 1;
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int n = atom->ntypes;
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memory->create(setflag, n + 1, n + 1, "pair:setflag");
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for (int i = 1; i <= n; i++)
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for (int j = i; j <= n; j++)
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setflag[i][j] = 0;
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memory->create(cutsq, n + 1, n + 1, "pair:cutsq");
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memory->create(cut, n + 1, n + 1, "pair:cut");
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}
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/* ----------------------------------------------------------------------
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global settings
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------------------------------------------------------------------------- */
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void PairSPHRhoSum::settings(int narg, char **arg) {
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if (narg != 1)
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error->all(FLERR,
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"Illegal number of arguments for pair_style sph/rhosum");
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nstep = force->inumeric(FLERR,arg[0]);
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}
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/* ----------------------------------------------------------------------
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set coeffs for one or more type pairs
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------------------------------------------------------------------------- */
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void PairSPHRhoSum::coeff(int narg, char **arg) {
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if (narg != 3)
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error->all(FLERR,"Incorrect number of args for sph/rhosum coefficients");
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if (!allocated)
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allocate();
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int ilo, ihi, jlo, jhi;
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force->bounds(FLERR,arg[0], atom->ntypes, ilo, ihi);
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force->bounds(FLERR,arg[1], atom->ntypes, jlo, jhi);
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double cut_one = force->numeric(FLERR,arg[2]);
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int count = 0;
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for (int i = ilo; i <= ihi; i++) {
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for (int j = MAX(jlo,i); j <= jhi; j++) {
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//printf("setting cut[%d][%d] = %f\n", i, j, cut_one);
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cut[i][j] = cut_one;
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setflag[i][j] = 1;
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count++;
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}
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}
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if (count == 0)
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error->all(FLERR,"Incorrect args for pair coefficients");
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}
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/* ----------------------------------------------------------------------
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init for one type pair i,j and corresponding j,i
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------------------------------------------------------------------------- */
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double PairSPHRhoSum::init_one(int i, int j) {
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if (setflag[i][j] == 0) {
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error->all(FLERR,"All pair sph/rhosum coeffs are not set");
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}
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cut[j][i] = cut[i][j];
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return cut[i][j];
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}
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/* ---------------------------------------------------------------------- */
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double PairSPHRhoSum::single(int /*i*/, int /*j*/, int /*itype*/, int /*jtype*/, double /*rsq*/,
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double /*factor_coul*/, double /*factor_lj*/, double &fforce) {
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fforce = 0.0;
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return 0.0;
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}
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/* ---------------------------------------------------------------------- */
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int PairSPHRhoSum::pack_forward_comm(int n, int *list, double *buf,
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int /*pbc_flag*/, int * /*pbc*/) {
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int i, j, m;
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double *rho = atom->rho;
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m = 0;
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for (i = 0; i < n; i++) {
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j = list[i];
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buf[m++] = rho[j];
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}
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return m;
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}
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/* ---------------------------------------------------------------------- */
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void PairSPHRhoSum::unpack_forward_comm(int n, int first, double *buf) {
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int i, m, last;
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double *rho = atom->rho;
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m = 0;
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last = first + n;
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for (i = first; i < last; i++)
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rho[i] = buf[m++];
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}
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