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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@3682 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2010-01-14 19:44:09 +00:00
parent cab0846444
commit 9cecf81520
3 changed files with 22 additions and 14 deletions
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30
src/atom.cpp
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@ -53,7 +53,8 @@ Atom::Atom(LAMMPS *lmp) : Pointers(lmp)
extra_bond_per_atom = 0;
firstgroupname = NULL;
sortfreq = 1000;
sortfreq = 0;
//sortfreq = 1000;
userbinsize = 0.0;
maxbin = maxnext = 0;
binhead = NULL;
@ -353,13 +354,15 @@ void Atom::modify_params(int narg, char **arg)
iarg += 2;
} else if (strcmp(arg[iarg],"first") == 0) {
if (iarg+2 > narg) error->all("Illegal atom_modify command");
if (strcmp(arg[iarg+1],"all") == 0) delete [] firstgroupname;
else {
if (strcmp(arg[iarg+1],"all") == 0) {
delete [] firstgroupname;
firstgroupname = NULL;
} else {
int n = strlen(arg[iarg+1]) + 1;
firstgroupname = new char[n];
strcpy(firstgroupname,arg[iarg+1]);
sortfreq = 0;
}
sortfreq = 0;
iarg += 2;
} else if (strcmp(arg[iarg],"sort") == 0) {
if (iarg+3 > narg) error->all("Illegal atom_modify command");
@ -1360,9 +1363,9 @@ void Atom::sort()
for (i = 0; i < nbins; i++) binhead[i] = -1;
for (i = nlocal-1; i >= 0; i--) {
ix = static_cast<int> ((x[i][0]-bboxlo[0])*bininv);
iy = static_cast<int> ((x[i][1]-bboxlo[1])*bininv);
iz = static_cast<int> ((x[i][2]-bboxlo[2])*bininv);
ix = static_cast<int> ((x[i][0]-bboxlo[0])*bininvx);
iy = static_cast<int> ((x[i][1]-bboxlo[1])*bininvy);
iz = static_cast<int> ((x[i][2]-bboxlo[2])*bininvz);
ix = MAX(ix,0);
iy = MAX(iy,0);
iz = MAX(iz,0);
@ -1439,7 +1442,7 @@ void Atom::setup_sort_bins()
else binsize = 0.5 * neighbor->cutneighmax;
if (binsize == 0.0) error->all("Atom sorting has bin size = 0.0");
bininv = 1.0/binsize;
double bininv = 1.0/binsize;
// nbin xyz = local bins
// bbox lo/hi = bounding box of my sub-domain
@ -1458,10 +1461,15 @@ void Atom::setup_sort_bins()
nbinx = static_cast<int> ((bboxhi[0]-bboxlo[0]) * bininv);
nbiny = static_cast<int> ((bboxhi[1]-bboxlo[1]) * bininv);
nbinz = static_cast<int> ((bboxhi[2]-bboxlo[2]) * bininv);
if (domain->dimension == 2) nbinz = 1;
nbinx = MAX(nbinx,1);
nbinx = MAX(nbiny,1);
nbinx = MAX(nbinz,1);
if (nbinx == 0) nbinx = 1;
if (nbiny == 0) nbiny = 1;
if (nbinz == 0) nbinz = 1;
bininvx = nbinx / (bboxhi[0]-bboxlo[0]);
bininvy = nbiny / (bboxhi[1]-bboxlo[1]);
bininvz = nbinz / (bboxhi[2]-bboxlo[2]);
if (1.0*nbinx*nbiny*nbinz > INT_MAX)
error->one("Too many atom sorting bins");