void set_constraints(struct gmx_constr *constr,
gmx_localtop_t *top,t_inputrec *ir,
t_mdatoms *md,gmx_domdec_t *dd)
{
t_idef *idef;
int ncons;
if (constr->ncon_tot > 0) {
idef = &top->idef;
ncons = idef->il[F_CONSTR].nr/3;
/* With DD we might also need to call LINCS with ncons=0 for communicating
* coordinates to other nodes that do have constraints.
*/
if (ir->eConstrAlg == econtLINCS) {
set_lincs(idef,md,EI_DYNAMICS(ir->eI),dd,constr->lincsd);
}
if (ir->eConstrAlg == econtSHAKE) {
if (dd) {
make_shake_sblock_dd(constr,&idef->il[F_CONSTR],&top->cgs,dd);
} else {
make_shake_sblock_pd(constr,idef,md);
}
if (ncons > constr->lagr_nalloc) {
constr->lagr_nalloc = over_alloc_dd(ncons);
srenew(constr->lagr,constr->lagr_nalloc);
}
}
}
/* Make a selection of the local atoms for essential dynamics */
if (constr->ed && dd) {
dd_make_local_ed_indices(dd,constr->ed,md);
}
}
void set_constraints(struct gmx_constr *constr,
gmx_localtop_t *top,t_inputrec *ir,
t_mdatoms *md,t_commrec *cr)
{
t_idef *idef;
int ncons;
t_ilist *settle;
int iO,iH;
idef = &top->idef;
if (constr->ncon_tot > 0)
{
/* We are using the local topology,
* so there are only F_CONSTR constraints.
*/
ncons = idef->il[F_CONSTR].nr/3;
/* With DD we might also need to call LINCS with ncons=0 for
* communicating coordinates to other nodes that do have constraints.
*/
if (ir->eConstrAlg == econtLINCS)
{
set_lincs(idef,md,EI_DYNAMICS(ir->eI),cr,constr->lincsd);
}
if (ir->eConstrAlg == econtSHAKE)
{
if (cr->dd)
{
make_shake_sblock_dd(constr,&idef->il[F_CONSTR],&top->cgs,cr->dd);
}
else
{
make_shake_sblock_pd(constr,idef,md);
}
if (ncons > constr->lagr_nalloc)
{
constr->lagr_nalloc = over_alloc_dd(ncons);
srenew(constr->lagr,constr->lagr_nalloc);
}
constr->shaked = shake_init();
}
}
if (idef->il[F_SETTLE].nr > 0 && constr->settled == NULL)
{
settle = &idef->il[F_SETTLE];
iO = settle->iatoms[1];
iH = settle->iatoms[1]+1;
constr->settled =
settle_init(md->massT[iO],md->massT[iH],
md->invmass[iO],md->invmass[iH],
idef->iparams[settle->iatoms[0]].settle.doh,
idef->iparams[settle->iatoms[0]].settle.dhh);
}
/* Make a selection of the local atoms for essential dynamics */
if (constr->ed && cr->dd)
{
dd_make_local_ed_indices(cr->dd,constr->ed,md);
}
}