void init_domdec_constraints(gmx_domdec_t *dd,
gmx_mtop_t *mtop,
gmx_constr_t constr)
{
gmx_domdec_constraints_t *dc;
gmx_molblock_t *molb;
int mb,ncon,c,a;
if (debug)
{
fprintf(debug,"Begin init_domdec_constraints\n");
}
snew(dd->constraints,1);
dc = dd->constraints;
snew(dc->molb_con_offset,mtop->nmolblock);
snew(dc->molb_ncon_mol,mtop->nmolblock);
ncon = 0;
for(mb=0; mb<mtop->nmolblock; mb++)
{
molb = &mtop->molblock[mb];
dc->molb_con_offset[mb] = ncon;
dc->molb_ncon_mol[mb] =
mtop->moltype[molb->type].ilist[F_CONSTR].nr/3 +
mtop->moltype[molb->type].ilist[F_CONSTRNC].nr/3;
ncon += molb->nmol*dc->molb_ncon_mol[mb];
}
if (ncon > 0)
{
snew(dc->gc_req,ncon);
for(c=0; c<ncon; c++)
{
dc->gc_req[c] = 0;
}
}
/* Use a hash table for the global to local index.
* The number of keys is a rough estimate, it will be optimized later.
*/
dc->ga2la = gmx_hash_init(min(mtop->natoms/20,
mtop->natoms/(2*dd->nnodes)));
dc->nthread = gmx_omp_nthreads_get(emntDomdec);
snew(dc->ils,dc->nthread);
dd->constraint_comm = specat_comm_init(dc->nthread);
}
void init_domdec_vsites(gmx_domdec_t *dd, int n_intercg_vsite)
{
if (debug)
{
fprintf(debug, "Begin init_domdec_vsites\n");
}
/* Use a hash table for the global to local index.
* The number of keys is a rough estimate, it will be optimized later.
*/
dd->ga2la_vsite = gmx_hash_init(std::min(n_intercg_vsite/20,
n_intercg_vsite/(2*dd->nnodes)));
dd->vsite_comm = specat_comm_init(1);
}