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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@937 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2007-10-03 16:22:30 +00:00
parent 92ff097469
commit 9be7620ace
96 changed files with 3347 additions and 3735 deletions
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27
src/pair_morse.cpp
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@ -18,9 +18,8 @@
#include "atom.h"
#include "comm.h"
#include "force.h"
#include "update.h"
#include "neigh_list.h"
#include "memory.h"
#include "neighbor.h"
#include "error.h"
using namespace LAMMPS_NS;
@ -53,36 +52,40 @@ PairMorse::~PairMorse()
void PairMorse::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,dr,dexp,fforce,factor_lj,phi;
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 {