static bool step_man(t_manager *man, int *nat)
{
static int ncount = 0;
static bool bWarn = false;
bool bEof;
const char *warn;
if (!man->natom)
{
fprintf(stderr, "Not initiated yet!");
exit(1);
}
bEof = read_next_x(man->oenv, man->status, &man->time, man->x, man->box);
*nat = man->natom;
if (ncount == man->nSkip)
{
switch (man->molw->boxtype)
{
case esbTri:
put_atoms_in_triclinic_unitcell(ecenterDEF, man->box, man->natom, man->x);
break;
case esbTrunc:
warn = put_atoms_in_compact_unitcell(man->molw->ePBC, ecenterDEF, man->box,
man->natom, man->x);
if (warn && !bWarn)
{
fprintf(stderr, "\n%s\n", warn);
bWarn = true;
}
break;
case esbRect:
case esbNone:
default:
break;
}
if (man->bPbc)
{
gmx_rmpbc(man->gpbc, man->natom, man->box, man->x);
reset_mols(&(man->top.mols), man->box, man->x);
}
ncount = 0;
}
else
{
if (man->nSkip > 0)
{
ncount++;
return step_man(man, nat);
}
}
return bEof;
}
static bool step_man(t_manager *man, int *nat)
{
static int ncount = 0;
bool bEof;
if (!man->natom)
{
std::fprintf(stderr, "Not initiated yet!");
std::exit(1);
}
bEof = read_next_x(man->oenv, man->status, &man->time, man->x, man->box);
*nat = man->natom;
if (ncount == man->nSkip)
{
auto atomsArrayRef = gmx::arrayRefFromArray(reinterpret_cast<gmx::RVec *>(man->x), man->natom);
switch (man->molw->boxtype)
{
case esbTri:
put_atoms_in_triclinic_unitcell(ecenterDEF, man->box, atomsArrayRef);
break;
case esbTrunc:
put_atoms_in_compact_unitcell(man->molw->ePBC, ecenterDEF, man->box,
atomsArrayRef);
break;
case esbRect:
case esbNone:
default:
break;
}
if (man->bPbc)
{
gmx_rmpbc(man->gpbc, man->natom, man->box, man->x);
reset_mols(&(man->top.mols), man->box, man->x);
}
ncount = 0;
}
else
{
if (man->nSkip > 0)
{
ncount++;
return step_man(man, nat);
}
}
return bEof;
}
