* \param[in,out] sc Selection collection data.
*
* The evaluation group of each \ref SEL_ROOT element corresponding to a
- * selection in \p sc is set to NULL. The evaluation grop for \ref SEL_ROOT
+ * selection in \p sc is set to NULL. The evaluation group for \ref SEL_ROOT
* elements corresponding to subexpressions that need full evaluation is set
* to \c sc->gall.
*/
{
child->cdata->evaluate = &_gmx_sel_evaluate_static;
/* The cgrp has only been allocated if it originated from an
- * external index group. In that case, we need special handling
- * to preserve the name of the group and to not leak memory.
+ * external index group.
* If cgrp has been set in make_static(), it is not allocated,
* and hence we can overwrite it safely. */
if (child->u.cgrp.nalloc_index > 0)
}
+/********************************************************************
+ * REQUIRED ATOMS ANALYSIS
+ ********************************************************************/
+
+/*! \brief
+ * Finds the highest atom index required to evaluate a selection subtree.
+ *
+ * \param[in] sel Root of the selection subtree to process.
+ * \param[in,out] maxAtomIndex The highest atom index required to evaluate the
+ * subtree. The existing value is never decreased, so multiple calls with
+ * the same parameter will compute the maximum over several subtrees.
+ *
+ * For evaluation that starts from a \ref SEL_ROOT element with a fixed group,
+ * children will never extend the evaluation group except for method parameter
+ * evaluation (which have their own root element), so it is sufficient to check
+ * the root. However, children of \ref SEL_EXPRESSION elements (i.e., the
+ * method parameters) may have been independently evaluated to a static group
+ * that no longer has a separate root, so those need to be checked as well.
+ *
+ * Position calculations are not considered here, but are analyzed through the
+ * position calculation collection in the main compilation method.
+ */
+static void
+init_required_atoms(const SelectionTreeElementPointer &sel, int *maxAtomIndex)
+{
+ // Process children.
+ if (sel->type != SEL_SUBEXPRREF)
+ {
+ SelectionTreeElementPointer child = sel->child;
+ while (child)
+ {
+ init_required_atoms(child, maxAtomIndex);
+ child = child->next;
+ }
+ }
+
+ if (sel->type == SEL_ROOT
+ || (sel->type == SEL_CONST && sel->v.type == GROUP_VALUE))
+ {
+ if (sel->u.cgrp.isize > 0)
+ {
+ *maxAtomIndex =
+ std::max(*maxAtomIndex, gmx_ana_index_get_max_index(&sel->u.cgrp));
+ }
+ }
+}
+
+
/********************************************************************
* FINAL SUBEXPRESSION OPTIMIZATION
********************************************************************/
coll->printTree(stderr, false);
}
- /* Initialize evaluation groups, position calculations for methods, perform
- * some final optimization, and free the memory allocated for the
- * compilation. */
+ // Initialize evaluation groups, maximum atom index needed for evaluation,
+ // position calculations for methods, perform some final optimization, and
+ // free the memory allocated for the compilation.
+ coll->impl_->maxAtomIndex_ = 0;
/* By default, use whole residues/molecules. */
flags = POS_COMPLWHOLE;
PositionCalculationCollection::typeFromEnum(coll->impl_->rpost_.c_str(),
{
init_root_item(item, &sc->gall);
postprocess_item_subexpressions(item);
+ init_required_atoms(item, &coll->impl_->maxAtomIndex_);
init_item_comg(item, &sc->pcc, post, flags);
free_item_compilerdata(item);
item = item->next;
}
+ coll->impl_->maxAtomIndex_ =
+ std::max(coll->impl_->maxAtomIndex_,
+ sc->pcc.getHighestRequiredAtomIndex());
/* Allocate memory for the evaluation memory pool. */
_gmx_sel_mempool_reserve(sc->mempool, 0);