static void write_nblist(FILE *out,gmx_domdec_t *dd,t_nblist *nblist,int nDNL)
{
int i,nii,ii,j,zi,zj0,zj1,aj,zj,nj;
int ca1[DD_MAXZONE],np[DD_MAXZONE];
gmx_domdec_zones_t *dd_zones;
if (nblist->nri > 0) {
fprintf(out,"il_name: %s Solvent opt: %s\n",
nrnb_str(nblist->il_code),
enlist_names[nblist->enlist]);
fprintf(out,"nri: %d npair: %d\n",nblist->nri,nblist->nrj);
if (dd) {
dd_zones = domdec_zones(dd);
for(zi=0; zi<dd_zones->n; zi++)
ca1[zi] = dd->cgindex[dd_zones->cg_range[zi+1]];
i = 0;
for(zi=0; zi<dd_zones->nizone; zi++) {
zj0 = dd_zones->izone[zi].j0;
zj1 = dd_zones->izone[zi].j1;
for(zj=zj0; zj<zj1; zj++)
np[zj] = 0;
while(i < nblist->nri && nblist->iinr[i] < ca1[zi]) {
for(j=nblist->jindex[i]; (j<nblist->jindex[i+1]); j++) {
aj = nblist->jjnr[j];
zj = zj0;
while (aj >= ca1[zj])
zj++;
np[zj]++;
}
i++;
}
fprintf(out,"DD zone %d:",zi);
for(zj=zj0; zj<zj1; zj++)
fprintf(out," %d %d",zj,np[zj]);
fprintf(out,"\n");
}
}
if (nDNL >= 2) {
for(i=0; i<nblist->nri; i++) {
nii = 1;
if (nDNL >= 3 && nblist->enlist != enlistATOM_ATOM)
nii = 3;
nj = nblist->jindex[i+1] - nblist->jindex[i];
fprintf(out,"i: %d shift: %d gid: %d nj: %d\n",
ddglatnr(dd,nblist->iinr[i]),
nblist->shift[i],nblist->gid[i],nj);
for(ii=0; ii<nii; ii++) {
for(j=nblist->jindex[i]; (j<nblist->jindex[i+1]); j++) {
fprintf(out," i: %5d j: %5d\n",
ddglatnr(dd,nblist->iinr[i]+ii),
ddglatnr(dd,nblist->jjnr[j]));
}
}
}
}
fflush(out);
}
}
static void write_nblist(FILE *out, gmx_domdec_t *dd, t_nblist *nblist, int nDNL)
{
int i, nii, ii, j, zi, zj0, zj1, aj, zj, nj;
int ca1[DD_MAXZONE], np[DD_MAXZONE];
gmx_domdec_zones_t *dd_zones;
if (nblist->nri > 0)
{
fprintf(out, "ielec: %d, ivdw: %d, type: %d, Solvent opt: %s\n",
nblist->ielec, nblist->ivdw, nblist->type,
gmx_nblist_geometry_names[nblist->igeometry]);
fprintf(out, "nri: %d npair: %d\n", nblist->nri, nblist->nrj);
if (dd)
{
dd_zones = domdec_zones(dd);
for (zi = 0; zi < dd_zones->n; zi++)
{
ca1[zi] = dd->cgindex[dd_zones->cg_range[zi+1]];
}
i = 0;
for (zi = 0; zi < dd_zones->nizone; zi++)
{
zj0 = dd_zones->izone[zi].j0;
zj1 = dd_zones->izone[zi].j1;
for (zj = zj0; zj < zj1; zj++)
{
np[zj] = 0;
}
while (i < nblist->nri && nblist->iinr[i] < ca1[zi])
{
for (j = nblist->jindex[i]; (j < nblist->jindex[i+1]); j++)
{
aj = nblist->jjnr[j];
zj = zj0;
while (aj >= ca1[zj])
{
zj++;
}
np[zj]++;
}
i++;
}
fprintf(out, "DD zone %d:", zi);
for (zj = zj0; zj < zj1; zj++)
{
fprintf(out, " %d %d", zj, np[zj]);
}
fprintf(out, "\n");
}
}
if (nDNL >= 2)
{
for (i = 0; i < nblist->nri; i++)
{
nii = 1;
if (nDNL >= 3 && nblist->igeometry != GMX_NBLIST_GEOMETRY_PARTICLE_PARTICLE)
{
nii = 3;
}
nj = nblist->jindex[i+1] - nblist->jindex[i];
fprintf(out, "i: %d shift: %d gid: %d nj: %d\n",
ddglatnr(dd, nblist->iinr[i]),
nblist->shift[i], nblist->gid[i], nj);
for (ii = 0; ii < nii; ii++)
{
for (j = nblist->jindex[i]; (j < nblist->jindex[i+1]); j++)
{
fprintf(out, " i: %5d j: %5d\n",
ddglatnr(dd, nblist->iinr[i]+ii),
ddglatnr(dd, nblist->jjnr[j]));
}
}
}
}
fflush(out);
}
}
