Commit 1cb7d1d4 authored by sjplimp's avatar sjplimp
Browse files

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@927 f3b2605a-c512-4ea7-a41b-209d697bcdaa
parent 2539c404
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+16 −13
Original line number Diff line number Diff line
@@ -23,8 +23,7 @@
#include "atom.h"
#include "comm.h"
#include "force.h"
#include "neighbor.h"
#include "update.h"
#include "neigh_list.h"
#include "memory.h"
#include "error.h"

@@ -69,38 +68,42 @@ PairColloid::~PairColloid()

void PairColloid::compute(int eflag, int vflag)
{
  int i,j,k,numneigh,itype,jtype;
  int i,j,ii,jj,inum,jnum,itype,jtype;
  double xtmp,ytmp,ztmp,delx,dely,delz;
  double rsq,r,fforce,forcelj,factor_lj,phi;
  double r2inv,r6inv,c1,c2,fR,dUR,dUA;
  double K[9],h[4],g[4];
  int *neighs;
  double **f;
  int *ilist,*jlist,*numneigh,**firstneigh;

  eng_vdwl = 0.0;
  if (vflag) for (i = 0; i < 6; i++) virial[i] = 0.0;

  if (vflag == 2) f = update->f_pair;
  else f = atom->f;
  double **x = atom->x;
  double **f = atom->f;
  int *type = atom->type;
  int nlocal = atom->nlocal;
  int nall = atom->nlocal + atom->nghost;
  double *special_lj = force->special_lj;
  int newton_pair = force->newton_pair;

  inum = list->inum;
  ilist = list->ilist;
  numneigh = list->numneigh;
  firstneigh = list->firstneigh;
  
  // loop over neighbors of my atoms

  for (i = 0; i < nlocal; ++i) {
  for (ii = 0; ii < inum; ii++) {
    i = ilist[ii];
    xtmp = x[i][0];
    ytmp = x[i][1];
    ztmp = x[i][2];
    itype = type[i];
    neighs = neighbor->firstneigh[i];
    numneigh = neighbor->numneigh[i];
    jlist = firstneigh[i];
    jnum = numneigh[i];

    for (k = 0; k < numneigh; k++) {
      j = neighs[k];
    for (jj = 0; jj < jnum; jj++) {
      j = jlist[jj];

      if (j < nall) factor_lj = 1.0;
      else {