Esempi in C++ (Cpp) per gmx_ana_poscalc_coll_create

Esempio n. 1

File: selectioncollection.cpp Progetto: alexholehouse/gromacs

SelectionCollection::Impl::Impl(gmx_ana_poscalc_coll_t *pcc)
    : _options("selection", "Common selection control"),
      _debugLevel(0), _grps(NULL)
{
    _sc.root      = NULL;
    _sc.nvars     = 0;
    _sc.varstrs   = NULL;
    _sc.top       = NULL;
    gmx_ana_index_clear(&_sc.gall);
    _sc.pcc       = pcc;
    _sc.mempool   = NULL;
    _sc.symtab    = NULL;

    // TODO: This is not exception-safe if any called function throws.
    if (_sc.pcc == NULL)
    {
        int rc = gmx_ana_poscalc_coll_create(&_sc.pcc);
        if (rc != 0)
        {
            // TODO: A more reasonable error
            GMX_THROW(InternalError("Failed to create position calculation collection"));
        }
        _flags.set(Impl::efOwnPositionCollection);
    }
    _gmx_sel_symtab_create(&_sc.symtab);
    gmx_ana_selmethod_register_defaults(_sc.symtab);
}

Esempio n. 2

/*!
 * \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;
}