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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5896 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2011-04-05 19:10:43 +00:00
parent eecbb7e1e5
commit eb7d288360
97 changed files with 537 additions and 788 deletions
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16
src/compute_rdf.cpp
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@ -178,6 +178,7 @@ void ComputeRDF::compute_array()
int i,j,m,ii,jj,inum,jnum,itype,jtype,ipair,jpair,ibin,ihisto;
double xtmp,ytmp,ztmp,delx,dely,delz,r;
int *ilist,*jlist,*numneigh,**firstneigh;
double factor_lj,factor_coul;
invoked_array = update->ntimestep;
@ -199,8 +200,6 @@ void ComputeRDF::compute_array()
// tally the RDF
// both atom i and j must be in fix group
// itype,jtype must have been specified by user
// weighting factor must be != 0.0 for this pair
// could be 0 and still be in neigh list for long-range Coulombics
// consider I,J as one interaction even if neighbor pair is stored on 2 procs
// tally I,J pair each time I is central atom, and each time J is central
@ -226,12 +225,15 @@ void ComputeRDF::compute_array()
for (jj = 0; jj < jnum; jj++) {
j = jlist[jj];
factor_lj = special_lj[sbmask(j)];
factor_coul = special_coul[sbmask(j)];
j &= NEIGHMASK;
if (j >= nall) {
if (special_coul[j/nall] == 0.0 && special_lj[j/nall] == 0.0)
continue;
j %= nall;
}
// if both weighting factors are 0, skip this pair
// could be 0 and still be in neigh list for long-range Coulombics
// want consistency with non-charged pairs which wouldn't be in list
if (factor_lj == 0.0 && factor_coul == 0.0) continue;
if (!(mask[j] & groupbit)) continue;
jtype = type[j];