/*!
* \param[in,out] d Trajectory analysis data structure.
* \param[in] type Type of covered fractions to calculate.
* \returns 0 on success, a non-zero error code on error.
*
* By default, covered fractions are not calculated.
* If this function is called, the covered fraction calculation is
* initialize to calculate the fractions of type \p type for each selection.
* The function must be called after gmx_ana_init_selections() has been
* called.
*
* For more fine-grained control of the calculation, you can use
* gmx_ana_selection_init_coverfrac(): if you initialize some selections
* this function to something else than CFRAC_NONE before calling
* gmx_ana_init_coverfrac(), these settings are not overwritten.
*
* You only need to call this function if your program needs to have
* information about the covered fractions, e.g., for normalization.
*
* \see gmx_ana_selection_init_coverfrac()
*/
int
gmx_ana_init_coverfrac(gmx_ana_traj_t *d, e_coverfrac_t type)
{
int g;
if (type == CFRAC_NONE)
{
return 0;
}
for (g = 0; g < d->ngrps; ++g)
{
if (d->sel[g]->cfractype == CFRAC_NONE)
{
gmx_ana_selection_init_coverfrac(d->sel[g], type);
}
}
return 0;
}
/*!
* \param[in,out] sc Selection collection to append to.
* \param sel Selection to append to \p sc (can be NULL, in which
* case nothing is done).
* \param last Last selection in \p sc, or NULL if not present or not
* known.
* \returns The last selection in \p sc after the append.
*
* Appends \p sel after the last root element in \p sc, and returns either
* \p sel (if it was non-NULL) or the last element in \p sc (if \p sel was
* NULL).
*/
t_selelem *
_gmx_sel_append_selection(gmx_ana_selcollection_t *sc, t_selelem *sel,
t_selelem *last)
{
if (last)
{
last->next = sel;
}
else
{
if (sc->root)
{
last = sc->root;
while (last->next)
{
last = last->next;
}
last->next = sel;
}
else
{
sc->root = sel;
}
}
if (sel)
{
last = sel;
/* Add the new selection to the collection if it is not a variable. */
if (sel->child->type != SEL_SUBEXPR)
{
int i;
sc->nr++;
srenew(sc->sel, sc->nr);
i = sc->nr - 1;
snew(sc->sel[i], 1);
if (sel->child->type == SEL_CONST)
{
gmx_ana_pos_copy(&sc->sel[i]->p, sel->child->v.u.p, TRUE);
sc->sel[i]->bDynamic = FALSE;
}
else
{
t_selelem *child;
child = sel->child;
child->flags &= ~SEL_ALLOCVAL;
_gmx_selvalue_setstore(&child->v, &sc->sel[i]->p);
/* We should also skip any modifiers to determine the dynamic
* status. */
while (child->type == SEL_MODIFIER)
{
child = child->child;
}
/* For variable references, we should skip the
* SEL_SUBEXPRREF and SEL_SUBEXPR elements. */
if (child->type == SEL_SUBEXPRREF)
{
child = child->child->child;
}
sc->sel[i]->bDynamic = (child->child->flags & SEL_DYNAMIC);
}
/* The group will be set after compilation */
sc->sel[i]->g = NULL;
sc->sel[i]->selelem = sel;
gmx_ana_selection_init_coverfrac(sc->sel[i], CFRAC_NONE);
}
}
return last;
}
