bool bRest;
char warn_buf[STRLEN];
- if (debug)
- {
- fprintf(debug, "Starting numbering %d groups of type %d\n", ng, gtype);
- }
-
title = gtypes[gtype];
snew(cbuf, natoms);
{
grps->nm_ind[grps->nr++] = gid;
}
- if (debug)
- {
- fprintf(debug, "Found gid %d for group %s\n", gid, ptrs[i]);
- }
/* Now go over the atoms in the group */
for (j = block->index[gid]; (j < block->index[gid+1]); j++)
/* Correct for VCM removal according to the fraction of each VCM
* group present in this TC group.
*/
- nrdf_uc = nrdf_tc[i];
- if (debug)
- {
- fprintf(debug, "T-group[%d] nrdf_uc = %g\n", i, nrdf_uc);
- }
+ nrdf_uc = nrdf_tc[i];
nrdf_tc[i] = 0;
for (j = 0; j < groups->grps[egcVCM].nr+1; j++)
{
nrdf_tc[i] += nrdf_uc*((double)na_vcm[j]/(double)na_tot)*
(nrdf_vcm[j] - nrdf_vcm_sub[j])/nrdf_vcm[j];
}
- if (debug)
- {
- fprintf(debug, " nrdf_vcm[%d] = %g, nrdf = %g\n",
- j, nrdf_vcm[j], nrdf_tc[i]);
- }
}
}
}