t_pbc *set_pbc_dd(t_pbc *pbc, int ePBC,
const ivec domdecCells,
gmx_bool bSingleDir, const matrix box)
{
if (ePBC == epbcNONE)
{
pbc->ePBC = ePBC;
return NULL;
}
if (nullptr == domdecCells)
{
low_set_pbc(pbc, ePBC, NULL, box);
}
else
{
if (ePBC == epbcSCREW && domdecCells[XX] > 1)
{
/* The rotation has been taken care of during coordinate communication */
ePBC = epbcXYZ;
}
ivec usePBC;
int npbcdim = 0;
for (int i = 0; i < DIM; i++)
{
usePBC[i] = 0;
if (domdecCells[i] <= (bSingleDir ? 1 : 2) &&
!(ePBC == epbcXY && i == ZZ))
{
usePBC[i] = 1;
npbcdim++;
}
}
if (npbcdim > 0)
{
low_set_pbc(pbc, ePBC, usePBC, box);
}
else
{
pbc->ePBC = epbcNONE;
}
}
return (pbc->ePBC != epbcNONE ? pbc : NULL);
}
t_pbc *set_pbc_dd(t_pbc *pbc,int ePBC,
gmx_domdec_t *dd,gmx_bool bSingleDir,matrix box)
{
ivec nc2;
int npbcdim,i;
if (dd == NULL) {
npbcdim = DIM;
} else {
if (ePBC == epbcSCREW && dd->nc[XX] > 1) {
/* The rotation has been taken care of during coordinate communication */
ePBC = epbcXYZ;
}
npbcdim = 0;
for(i=0; i<DIM; i++) {
if (dd->nc[i] <= (bSingleDir ? 1 : 2)) {
nc2[i] = 1;
if (!(ePBC == epbcXY && i == ZZ))
npbcdim++;
} else {
nc2[i] = dd->nc[i];
}
}
}
if (npbcdim > 0)
low_set_pbc(pbc,ePBC,npbcdim<DIM ? &nc2 : NULL,box);
return (npbcdim > 0 ? pbc : NULL);
}
void set_pbc(t_pbc *pbc,int ePBC,matrix box)
{
if (ePBC == -1)
ePBC = guess_ePBC(box);
low_set_pbc(pbc,ePBC,NULL,box);
}
void set_pbc(t_pbc *pbc, int ePBC, const matrix box)
{
if (ePBC == -1)
{
ePBC = guess_ePBC(box);
}
low_set_pbc(pbc, ePBC, NULL, box);
}
