/*!
* \param d Trajectory analysis data to free.
*/
void
gmx_ana_traj_free(gmx_ana_traj_t *d)
{
int i;
if (d->top)
{
done_top(d->top);
sfree(d->top);
}
if (d->fr)
{
/* Gromacs does not seem to have a function for freeing frame data */
sfree(d->fr->x);
sfree(d->fr->v);
sfree(d->fr->f);
sfree(d->fr);
}
sfree(d->xtop);
sfree(d->sel);
gmx_ana_selcollection_free(d->sc);
gmx_ana_poscalc_coll_free(d->pcc);
sfree(d->grpnames);
sfree(d);
}
/*!
* \param[out] data Trajectory analysis data structure poitner to initialize.
* \param[in] flags Combination of flags (see \ref analysis_flags).
* \returns 0 on success.
*/
int
gmx_ana_traj_create(gmx_ana_traj_t **data, unsigned long flags)
{
gmx_ana_traj_t *d;
int rc;
snew(d, 1);
d->nrefgrps = 0;
d->nanagrps = 1;
d->frflags = TRX_NEED_X;
d->bRmPBC = TRUE;
d->bPBC = TRUE;
d->trjfile = NULL;
d->topfile = NULL;
d->ndxfile = NULL;
d->selfile = NULL;
d->selection = NULL;
d->top = NULL;
d->bTop = FALSE;
d->xtop = NULL;
d->ePBC = -1;
d->fr = NULL;
d->nframes = 0;
d->ngrps = 0;
d->sel = NULL;
d->grpnames = NULL;
d->flags = flags;
d->topfile_notnull = NULL;
rc = gmx_ana_poscalc_coll_create(&d->pcc);
if (rc != 0)
{
sfree(d);
*data = NULL;
return rc;
}
rc = gmx_ana_selcollection_create(&d->sc, d->pcc);
if (rc != 0)
{
gmx_ana_poscalc_coll_free(d->pcc);
sfree(d);
*data = NULL;
return rc;
}
d->status = -1;
*data = d;
return 0;
}
SelectionCollection::Impl::~Impl()
{
_gmx_selelem_free_chain(_sc.root);
SelectionList::const_iterator isel;
for (isel = _sc.sel.begin(); isel != _sc.sel.end(); ++isel)
{
delete *isel;
}
for (int i = 0; i < _sc.nvars; ++i)
{
sfree(_sc.varstrs[i]);
}
sfree(_sc.varstrs);
gmx_ana_index_deinit(&_sc.gall);
if (_sc.mempool)
{
_gmx_sel_mempool_destroy(_sc.mempool);
}
if (hasFlag(efOwnPositionCollection))
{
gmx_ana_poscalc_coll_free(_sc.pcc);
}
clearSymbolTable();
}
