Hello,
Does anyone know which lines need to be changed in the gmx_hbond.c code to
determine which donor-hydrogen-acceptor indices exist at each timestep?
In other words, I would like to export lines 1483 to 1505 (see below) for every
timeslice where a hydrogen bond is located (lines 2069 to 2073):
------begin line 1483----------
if (bTwo)
fprintf(fp,"[ hbonds_%s-%s ]\n",grpnames[0],grpnames[1]);
else
fprintf(fp,"[ hbonds_%s ]\n",grpnames[0]);
for(i=0; (i<hb->d.nrd); i++) {
ddd = hb->d.don[i];
for(k=0; (k<hb->a.nra); k++) {
aaa = hb->a.acc[k];
for(m=0; (m<hb->d.nhydro[i]); m++) {
if (hb->hbmap[i][k] && ISHB(hb->hbmap[i][k]->history[m])) {
hhh = hb->d.hydro[i][m];
sprintf(ds,"%s",mkatomname(atoms,ddd));
sprintf(hs,"%s",mkatomname(atoms,hhh));
sprintf(as,"%s",mkatomname(atoms,aaa));
fprintf(fp,"%6u %6u %6u\n",ddd+1,hhh+1,aaa+1);
if (fplog)
fprintf(fplog,"%12s %12s %12s\n",ds,hs,as);
}
}
}
}
--------end line 1505------------
--------begin line 2069----------
for(i=0; (i<nframes); i++) {
fprintf(fp,"%10g %10d %10d\n",hb->time[i],hb->nhb[i],hb->ndist[i]);
aver_nhb += hb->nhb[i];
aver_dist += hb->ndist[i];
}
--------end line 2073------------
Thanks in advance for your help,
Yolanda
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