/*!
* \param[out] pos Position data structure to initialize.
* \param[in] x Position vector to use.
*/
void
gmx_ana_pos_init_const(gmx_ana_pos_t *pos, rvec x)
{
gmx_ana_pos_clear(pos);
pos->nr = 1;
snew(pos->x, 1);
snew(pos->v, 1);
snew(pos->f, 1);
pos->nalloc_x = 1;
copy_rvec(x, pos->x[0]);
clear_rvec(pos->v[0]);
clear_rvec(pos->f[0]);
gmx_ana_indexmap_init(&pos->m, NULL, NULL, INDEX_UNKNOWN);
}
SelectionData::SelectionData(SelectionTreeElement *elem,
const char *selstr)
: name_(elem->name()), selectionText_(selstr),
rootElement_(*elem), coveredFractionType_(CFRAC_NONE),
coveredFraction_(1.0), averageCoveredFraction_(1.0),
bDynamic_(false), bDynamicCoveredFraction_(false)
{
gmx_ana_pos_clear(&rawPositions_);
if (elem->child->type == SEL_CONST)
{
// TODO: This is not exception-safe if any called function throws.
gmx_ana_pos_copy(&rawPositions_, elem->child->v.u.p, true);
}
else
{
SelectionTreeElementPointer child = elem->child;
child->flags &= ~SEL_ALLOCVAL;
_gmx_selvalue_setstore(&child->v, &rawPositions_);
/* We should also skip any modifiers to determine the dynamic
* status. */
while (child->type == SEL_MODIFIER)
{
child = child->child;
if (child->type == SEL_SUBEXPRREF)
{
child = child->child;
/* Because most subexpression elements are created
* during compilation, we need to check for them
* explicitly here.
*/
if (child->type == SEL_SUBEXPR)
{
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;
}
bDynamic_ = (child->child->flags & SEL_DYNAMIC);
}
initCoveredFraction(CFRAC_NONE);
}
/*!
* \param[in,out] val Value structure to allocate.
* \param[in] n Maximum number of values needed.
* \returns Zero on success.
*
* Reserves memory for the values within \p val to store at least \p n values,
* of the type specified in the \p val structure.
*
* If the type is \ref POS_VALUE or \ref GROUP_VALUE, memory is reserved for
* the data structures, but no memory is reserved inside these newly allocated
* data structures.
* Similarly, for \ref STR_VALUE values, the pointers are set to NULL.
* For other values, the memory is uninitialized.
*/
int
_gmx_selvalue_reserve(gmx_ana_selvalue_t *val, int n)
{
int i;
if (val->nalloc == -1)
{
return 0;
}
if (!val->u.ptr || val->nalloc < n)
{
switch (val->type)
{
case INT_VALUE: srenew(val->u.i, n); break;
case REAL_VALUE: srenew(val->u.r, n); break;
case STR_VALUE:
srenew(val->u.s, n);
for (i = val->nalloc; i < n; ++i)
{
val->u.s[i] = NULL;
}
break;
case POS_VALUE:
srenew(val->u.p, n);
for (i = val->nalloc; i < n; ++i)
{
gmx_ana_pos_clear(&val->u.p[i]);
}
break;
case GROUP_VALUE:
srenew(val->u.g, n);
for (i = val->nalloc; i < n; ++i)
{
gmx_ana_index_clear(&val->u.g[i]);
}
break;
case NO_VALUE: break;
}
val->nalloc = n;
}
return 0;
}
