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33 * Implements functions in evaluate.h.
36 * One of the major bottlenecks for selection performance is that all the
37 * evaluation is carried out for atoms.
38 * There are several cases when the evaluation could be done for residues
39 * or molecules instead, including keywords that select by residue and
40 * cases where residue centers are used as reference positions.
41 * Implementing this would require a mechanism for recognizing whether
42 * something can be evaluated by residue/molecule instead by atom, and
43 * converting selections by residue/molecule into selections by atom
46 * \author Teemu Murtola <teemu.murtola@cbr.su.se>
47 * \ingroup module_selection
55 #include "gromacs/legacyheaders/maths.h"
56 #include "gromacs/legacyheaders/smalloc.h"
57 #include "gromacs/legacyheaders/vec.h"
59 #include "gromacs/selection/indexutil.h"
60 #include "gromacs/selection/poscalc.h"
61 #include "gromacs/selection/selection.h"
62 #include "gromacs/selection/selmethod.h"
63 #include "gromacs/utility/exceptions.h"
64 #include "gromacs/utility/gmxassert.h"
68 #include "selectioncollection-impl.h"
71 using gmx::SelectionTreeElement;
72 using gmx::SelectionTreeElementPointer;
78 * Reserves memory for a selection element from the evaluation memory pool.
80 * This class implements RAII semantics for allocating memory for selection
81 * element values from a selection evaluation memory pool.
83 * \ingroup module_selection
85 class MempoolSelelemReserver
88 //! Constructs a reserver without initial reservation.
89 MempoolSelelemReserver() {}
91 * Constructs a reserver with initial reservation.
93 * \param[in,out] sel Selection element for which to reserve.
94 * \param[in] count Number of values to reserve.
98 MempoolSelelemReserver(const SelectionTreeElementPointer &sel, int count)
102 //! Frees any memory allocated using this reserver.
103 ~MempoolSelelemReserver()
107 sel_->mempoolRelease();
112 * Reserves memory for selection element values using this reserver.
114 * \param[in,out] sel Selection element for which to reserve.
115 * \param[in] count Number of values to reserve.
117 * Allocates space to store \p count output values in \p sel from the
118 * memory pool associated with \p sel, or from the heap if there is no
119 * memory pool. Type of values to allocate is automatically determined
122 void reserve(const SelectionTreeElementPointer &sel, int count)
124 GMX_RELEASE_ASSERT(!sel_,
125 "Can only reserve one element with one instance");
126 sel->mempoolReserve(count);
131 SelectionTreeElementPointer sel_;
135 * Reserves memory for an index group from the evaluation memory pool.
137 * This class implements RAII semantics for allocating memory for an index
138 * group from a selection evaluation memory pool.
140 * \ingroup module_selection
142 class MempoolGroupReserver
146 * Creates a reserver associated with a given memory pool.
148 * \param mp Memory pool from which to reserve memory.
150 explicit MempoolGroupReserver(gmx_sel_mempool_t *mp)
154 //! Frees any memory allocated using this reserver.
155 ~MempoolGroupReserver()
159 _gmx_sel_mempool_free_group(mp_, g_);
164 * Reserves memory for an index group using this reserver.
166 * \param[in,out] g Index group to reserve.
167 * \param[in] count Number of atoms to reserve space for.
169 * Allocates memory from the memory pool to store \p count atoms in
172 void reserve(gmx_ana_index_t *g, int count)
174 GMX_RELEASE_ASSERT(g_ == NULL, "Can only reserve one element with one instance");
175 _gmx_sel_mempool_alloc_group(mp_, g, count);
180 gmx_sel_mempool_t *mp_;
185 * Assigns a temporary value for a selection element.
187 * This class implements RAII semantics for temporarily assigning the value
188 * pointer of a selection element to point to a different location.
190 * \ingroup module_selection
192 class SelelemTemporaryValueAssigner
195 //! Constructs an assigner without an initial assignment.
196 SelelemTemporaryValueAssigner()
197 : old_ptr_(NULL), old_nalloc_(0)
201 * Constructs an assigner with an initial assignment.
203 * \param[in,out] sel Selection element for which to assign.
204 * \param[in] vsource Element to which \p sel values will point to.
208 SelelemTemporaryValueAssigner(const SelectionTreeElementPointer &sel,
209 const SelectionTreeElement &vsource)
211 assign(sel, vsource);
213 //! Undoes any temporary assignment done using this assigner.
214 ~SelelemTemporaryValueAssigner()
218 _gmx_selvalue_setstore_alloc(&sel_->v, old_ptr_, old_nalloc_);
223 * Assigns a temporary value pointer.
225 * \param[in,out] sel Selection element for which to assign.
226 * \param[in] vsource Element to which \p sel values will point to.
228 * Assigns the value pointer in \p sel to point to the values in
229 * \p vsource, i.e., any access/modification to values in \p sel
230 * actually accesses values in \p vsource.
232 void assign(const SelectionTreeElementPointer &sel,
233 const SelectionTreeElement &vsource)
235 GMX_RELEASE_ASSERT(!sel_,
236 "Can only assign one element with one instance");
237 GMX_RELEASE_ASSERT(sel->v.type == vsource.v.type,
238 "Mismatching selection value types");
239 old_ptr_ = sel->v.u.ptr;
240 old_nalloc_ = sel->v.nalloc;
241 _gmx_selvalue_setstore(&sel->v, vsource.v.u.ptr);
246 SelectionTreeElementPointer sel_;
254 * \param[in] fp File handle to receive the output.
255 * \param[in] evalfunc Function pointer to print.
258 _gmx_sel_print_evalfunc_name(FILE *fp, gmx::sel_evalfunc evalfunc)
262 else if (evalfunc == &_gmx_sel_evaluate_root)
264 else if (evalfunc == &_gmx_sel_evaluate_static)
265 fprintf(fp, "static");
266 else if (evalfunc == &_gmx_sel_evaluate_subexpr_simple)
267 fprintf(fp, "subexpr_simple");
268 else if (evalfunc == &_gmx_sel_evaluate_subexpr_staticeval)
269 fprintf(fp, "subexpr_staticeval");
270 else if (evalfunc == &_gmx_sel_evaluate_subexpr)
271 fprintf(fp, "subexpr");
272 else if (evalfunc == &_gmx_sel_evaluate_subexprref_simple)
273 fprintf(fp, "ref_simple");
274 else if (evalfunc == &_gmx_sel_evaluate_subexprref)
276 else if (evalfunc == &_gmx_sel_evaluate_method)
277 fprintf(fp, "method");
278 else if (evalfunc == &_gmx_sel_evaluate_modifier)
280 else if (evalfunc == &_gmx_sel_evaluate_not)
282 else if (evalfunc == &_gmx_sel_evaluate_and)
284 else if (evalfunc == &_gmx_sel_evaluate_or)
286 else if (evalfunc == &_gmx_sel_evaluate_arithmetic)
287 fprintf(fp, "arithmetic");
289 fprintf(fp, "%p", (void*)(evalfunc));
293 * \param[out] data Evaluation data structure to initialize.
294 * \param[in] mp Memory pool for intermediate evaluation values.
295 * \param[in] gall Index group with all the atoms.
296 * \param[in] top Topology structure for evaluation.
297 * \param[in] fr New frame for evaluation.
298 * \param[in] pbc New PBC information for evaluation.
301 _gmx_sel_evaluate_init(gmx_sel_evaluate_t *data,
302 gmx_sel_mempool_t *mp, gmx_ana_index_t *gall,
303 t_topology *top, t_trxframe *fr, t_pbc *pbc)
313 * Recursively initializes the flags for evaluation.
315 * \param[in,out] sel Selection element to clear.
317 * The \ref SEL_INITFRAME flag is set for \ref SEL_EXPRESSION elements whose
318 * method defines the \p init_frame callback (see sel_framefunc()), and
319 * cleared for other elements.
321 * The \ref SEL_EVALFRAME flag is cleared for all elements.
324 init_frame_eval(SelectionTreeElementPointer sel)
328 sel->flags &= ~(SEL_INITFRAME | SEL_EVALFRAME);
329 if (sel->type == SEL_EXPRESSION)
331 if (sel->u.expr.method && sel->u.expr.method->init_frame)
333 sel->flags |= SEL_INITFRAME;
336 if (sel->child && sel->type != SEL_SUBEXPRREF)
338 init_frame_eval(sel->child);
347 SelectionEvaluator::SelectionEvaluator()
352 * \param[in,out] coll The selection collection to evaluate.
353 * \param[in] fr Frame for which the evaluation should be carried out.
354 * \param[in] pbc PBC data, or NULL if no PBC should be used.
355 * \returns 0 on successful evaluation, a non-zero error code on error.
357 * This functions sets the global variables for topology, frame and PBC,
358 * clears some information in the selection to initialize the evaluation
359 * for a new frame, and evaluates \p sel and all the selections pointed by
360 * the \p next pointers of \p sel.
362 * This is the only function that user code should call if they want to
363 * evaluate a selection for a new frame.
366 SelectionEvaluator::evaluate(SelectionCollection *coll,
367 t_trxframe *fr, t_pbc *pbc)
369 gmx_ana_selcollection_t *sc = &coll->impl_->sc_;
370 gmx_sel_evaluate_t data;
372 _gmx_sel_evaluate_init(&data, sc->mempool, &sc->gall, sc->top, fr, pbc);
373 init_frame_eval(sc->root);
374 SelectionTreeElementPointer sel = sc->root;
377 /* Clear the evaluation group of subexpressions */
378 if (sel->child && sel->child->type == SEL_SUBEXPR)
380 sel->child->u.cgrp.isize = 0;
381 /* Not strictly necessary, because the value will be overwritten
382 * during first evaluation of the subexpression anyways, but we
383 * clear the group for clarity. Note that this is _not_ done during
384 * compilation because of some additional complexities involved
385 * (see compiler.c), so it should not be relied upon in
386 * _gmx_sel_evaluate_subexpr(). */
387 if (sel->child->v.type == GROUP_VALUE)
389 sel->child->v.u.g->isize = 0;
394 sel->evaluate(&data, sel, NULL);
398 /* Update selection information */
399 SelectionDataList::const_iterator isel;
400 for (isel = sc->sel.begin(); isel != sc->sel.end(); ++isel)
402 internal::SelectionData &sel = **isel;
403 sel.refreshMassesAndCharges();
404 sel.updateCoveredFractionForFrame();
409 * \param[in,out] coll The selection collection to evaluate.
410 * \param[in] nframes Total number of frames.
413 SelectionEvaluator::evaluateFinal(SelectionCollection *coll, int nframes)
415 gmx_ana_selcollection_t *sc = &coll->impl_->sc_;
417 SelectionDataList::const_iterator isel;
418 for (isel = sc->sel.begin(); isel != sc->sel.end(); ++isel)
420 internal::SelectionData &sel = **isel;
421 sel.restoreOriginalPositions();
422 sel.computeAverageCoveredFraction(nframes);
429 * \param[in] data Data for the current frame.
430 * \param[in] sel Selection element being evaluated.
431 * \param[in] g Group for which \p sel should be evaluated.
432 * \returns 0 on success, a non-zero error code on error.
434 * Evaluates each child of \p sel in \p g.
437 _gmx_sel_evaluate_children(gmx_sel_evaluate_t *data,
438 const SelectionTreeElementPointer &sel,
441 SelectionTreeElementPointer child = sel->child;
446 child->evaluate(data, child, g);
453 * \param[in] data Data for the current frame.
454 * \param[in] sel Selection element being evaluated.
455 * \param[in] g Group for which \p sel should be evaluated
456 * (not used, can be NULL).
457 * \returns 0 on success, a non-zero error code on error.
459 * Evaluates the first child element in the group defined by \p sel->u.cgrp.
460 * If \p sel->u.cgrp is empty, nothing is done.
461 * The value of \p sel is not touched (root elements do not evaluate to
464 * This function can be used as gmx::SelectionTreeElement::evaluate for
465 * \ref SEL_ROOT elements.
468 _gmx_sel_evaluate_root(gmx_sel_evaluate_t *data,
469 const SelectionTreeElementPointer &sel,
472 if (sel->u.cgrp.isize == 0 || !sel->child->evaluate)
477 sel->child->evaluate(data, sel->child,
478 sel->u.cgrp.isize < 0 ? NULL : &sel->u.cgrp);
482 * \param[in] data Data for the current frame.
483 * \param[in] sel Selection element being evaluated.
484 * \param[in] g Group for which \p sel should be evaluated.
485 * \returns 0 for success.
487 * Sets the value of \p sel to the intersection of \p g and \p sel->u.cgrp.
489 * This function can be used as gmx::SelectionTreeElement::evaluate for
490 * \ref SEL_CONST elements with value type \ref GROUP_VALUE.
493 _gmx_sel_evaluate_static(gmx_sel_evaluate_t *data,
494 const SelectionTreeElementPointer &sel,
497 gmx_ana_index_intersection(sel->v.u.g, &sel->u.cgrp, g);
501 /*********************************************************************
502 * SUBEXPRESSION EVALUATION
503 *********************************************************************/
506 * \param[in] data Data for the current frame.
507 * \param[in] sel Selection element being evaluated.
508 * \param[in] g Group for which \p sel should be evaluated.
509 * \returns 0 on success, a non-zero error code on error.
511 * Evaluates the child element (there should be exactly one) in \p g.
512 * The compiler has taken care that the child actually stores the evaluated
513 * value in the value pointer of this element.
515 * This function is used as gmx::SelectionTreeElement::evaluate for
516 * \ref SEL_SUBEXPR elements that are used only once, and hence do not need
517 * full subexpression handling.
520 _gmx_sel_evaluate_subexpr_simple(gmx_sel_evaluate_t *data,
521 const SelectionTreeElementPointer &sel,
524 if (sel->child->evaluate)
526 sel->child->evaluate(data, sel->child, g);
528 sel->v.nr = sel->child->v.nr;
532 * \param[in] data Data for the current frame.
533 * \param[in] sel Selection element being evaluated.
534 * \param[in] g Group for which \p sel should be evaluated.
535 * \returns 0 on success, a non-zero error code on error.
537 * If this is the first call for this frame, evaluates the child element
538 * there should be exactly one in \p g.
539 * The compiler has taken care that the child actually stores the evaluated
540 * value in the value pointer of this element.
541 * Assumes that \p g is persistent for the duration of the whole evaluation.
543 * This function is used as gmx::SelectionTreeElement::evaluate for
544 * \ref SEL_SUBEXPR elements that have a static evaluation group, and hence do
545 * not need full subexpression handling.
548 _gmx_sel_evaluate_subexpr_staticeval(gmx_sel_evaluate_t *data,
549 const SelectionTreeElementPointer &sel,
552 if (sel->u.cgrp.isize == 0)
554 sel->child->evaluate(data, sel->child, g);
555 sel->v.nr = sel->child->v.nr;
556 gmx_ana_index_set(&sel->u.cgrp, g->isize, g->index, sel->u.cgrp.name, 0);
561 * \param[in] data Data for the current frame.
562 * \param[in] sel Selection element being evaluated.
563 * \param[in] g Group for which \p sel should be evaluated.
564 * \returns 0 on success, a non-zero error code on error.
566 * Finds the part of \p g for which the subexpression
567 * has not yet been evaluated by comparing \p g to \p sel->u.cgrp.
568 * If the part is not empty, the child expression is evaluated for this
569 * part, and the results merged to the old values of the child.
570 * The value of \p sel itself is undefined after the call.
573 * The call to gmx_ana_index_difference() can take quite a lot of unnecessary
574 * time if the subexpression is evaluated either several times for the same
575 * group or for completely distinct groups.
576 * However, in the majority of cases, these situations occur when
577 * _gmx_sel_evaluate_subexpr_staticeval() can be used, so this should not be a
581 _gmx_sel_evaluate_subexpr(gmx_sel_evaluate_t *data,
582 const SelectionTreeElementPointer &sel,
585 gmx_ana_index_t gmiss;
587 MempoolGroupReserver gmissreserver(data->mp);
588 if (sel->u.cgrp.isize == 0)
591 SelelemTemporaryValueAssigner assigner(sel->child, *sel);
592 sel->child->evaluate(data, sel->child, g);
594 /* We need to keep the name for the cgrp across the copy to avoid
595 * problems if g has a name set. */
596 char *name = sel->u.cgrp.name;
597 gmx_ana_index_copy(&sel->u.cgrp, g, false);
598 sel->u.cgrp.name = name;
603 gmissreserver.reserve(&gmiss, g->isize);
604 gmx_ana_index_difference(&gmiss, g, &sel->u.cgrp);
608 MempoolSelelemReserver reserver(sel->child, gmiss.isize);
609 /* Evaluate the missing values for the child */
610 sel->child->evaluate(data, sel->child, &gmiss);
611 /* Merge the missing values to the existing ones. */
612 if (sel->v.type == GROUP_VALUE)
614 gmx_ana_index_merge(sel->v.u.g, sel->child->v.u.g, sel->v.u.g);
620 i = sel->u.cgrp.isize - 1;
622 /* TODO: This switch is kind of ugly, but it may be difficult to
623 * do this portably without C++ templates. */
627 for (k = sel->u.cgrp.isize + gmiss.isize - 1; k >= 0; k--)
629 if (i < 0 || (j >= 0 && sel->u.cgrp.index[i] < gmiss.index[j]))
631 sel->v.u.i[k] = sel->v.u.i[j--];
635 sel->v.u.i[k] = sel->child->v.u.i[i--];
641 for (k = sel->u.cgrp.isize + gmiss.isize - 1; k >= 0; k--)
643 if (i < 0 || (j >= 0 && sel->u.cgrp.index[i] < gmiss.index[j]))
645 sel->v.u.r[k] = sel->v.u.r[j--];
649 sel->v.u.r[k] = sel->child->v.u.r[i--];
655 for (k = sel->u.cgrp.isize + gmiss.isize - 1; k >= 0; k--)
657 if (i < 0 || (j >= 0 && sel->u.cgrp.index[i] < gmiss.index[j]))
659 sel->v.u.s[k] = sel->v.u.s[j--];
663 sel->v.u.s[k] = sel->child->v.u.s[i--];
669 /* TODO: Implement this */
670 GMX_THROW(gmx::NotImplementedError("position subexpressions not implemented properly"));
674 GMX_THROW(gmx::InternalError("Invalid subexpression type"));
677 gmx_ana_index_merge(&sel->u.cgrp, &sel->u.cgrp, &gmiss);
682 * \param[in] data Data for the current frame.
683 * \param[in] sel Selection element being evaluated.
684 * \param[in] g Group for which \p sel should be evaluated.
685 * \returns 0 for success.
687 * Sets the value pointers of the child and its child to point to the same
688 * memory as the value pointer of this element to avoid copying, and then
689 * evaluates evaluates the child.
691 * This function is used as gmx::SelectionTreeElement:evaluate for
692 * \ref SEL_SUBEXPRREF elements for which the \ref SEL_SUBEXPR does not have
696 _gmx_sel_evaluate_subexprref_simple(gmx_sel_evaluate_t *data,
697 const SelectionTreeElementPointer &sel,
702 _gmx_selvalue_setstore(&sel->child->v, sel->v.u.ptr);
703 _gmx_selvalue_setstore_alloc(&sel->child->child->v, sel->v.u.ptr,
704 sel->child->child->v.nalloc);
705 sel->child->evaluate(data, sel->child, g);
707 sel->v.nr = sel->child->v.nr;
710 sel->u.param->val.nr = sel->v.nr;
711 if (sel->u.param->nvalptr)
713 *sel->u.param->nvalptr = sel->u.param->val.nr;
719 * \param[in] data Data for the current frame.
720 * \param[in] sel Selection element being evaluated.
721 * \param[in] g Group for which \p sel should be evaluated.
722 * \returns 0 on success, a non-zero error code on error.
724 * If the value type is \ref POS_VALUE, the value of the child is simply
725 * copied to set the value of \p sel (the child subexpression should
726 * already have been evaluated by its root).
727 * If the value type is something else, the child is evaluated for the
728 * group \p g, and the value of the child is then copied.
729 * There should be only one child element.
731 * This function is used as gmx::SelectionTreeElement::evaluate for
732 * \ref SEL_SUBEXPRREF elements.
735 _gmx_sel_evaluate_subexprref(gmx_sel_evaluate_t *data,
736 const SelectionTreeElementPointer &sel,
743 sel->child->evaluate(data, sel->child, g);
745 const SelectionTreeElementPointer &expr = sel->child;
751 sel->v.nr = expr->v.nr;
752 memcpy(sel->v.u.i, expr->v.u.i, sel->v.nr*sizeof(*sel->v.u.i));
756 sel->v.nr = g->isize;
757 /* Extract the values corresponding to g */
758 for (i = j = 0; i < g->isize; ++i, ++j)
760 while (sel->child->u.cgrp.index[j] < g->index[i])
764 sel->v.u.i[i] = expr->v.u.i[j];
772 sel->v.nr = expr->v.nr;
773 memcpy(sel->v.u.r, expr->v.u.r, sel->v.nr*sizeof(*sel->v.u.r));
777 sel->v.nr = g->isize;
778 /* Extract the values corresponding to g */
779 for (i = j = 0; i < g->isize; ++i, ++j)
781 while (sel->child->u.cgrp.index[j] < g->index[i])
785 sel->v.u.r[i] = expr->v.u.r[j];
793 sel->v.nr = expr->v.nr;
794 memcpy(sel->v.u.s, expr->v.u.s, sel->v.nr*sizeof(*sel->v.u.s));
798 sel->v.nr = g->isize;
799 /* Extract the values corresponding to g */
800 for (i = j = 0; i < g->isize; ++i, ++j)
802 while (sel->child->u.cgrp.index[j] < g->index[i])
806 sel->v.u.s[i] = expr->v.u.s[j];
812 /* Currently, there is no need to do anything fancy here,
813 * but some future extensions may need a more flexible
815 gmx_ana_pos_copy(sel->v.u.p, expr->v.u.p, false);
821 gmx_ana_index_copy(sel->v.u.g, expr->v.u.g, false);
825 gmx_ana_index_intersection(sel->v.u.g, expr->v.u.g, g);
829 default: /* should not be reached */
830 GMX_THROW(gmx::InternalError("Invalid subexpression reference type"));
832 /* Store the number of values if needed */
835 sel->u.param->val.nr = sel->v.nr;
836 if (sel->u.param->nvalptr)
838 *sel->u.param->nvalptr = sel->u.param->val.nr;
843 /********************************************************************
844 * METHOD EXPRESSION EVALUATION
845 ********************************************************************/
848 * \param[in] data Data for the current frame.
849 * \param[in] sel Selection element being evaluated.
850 * \param[in] g Group for which \p sel should be evaluated.
851 * \returns 0 on success, a non-zero error code on error.
853 * Evaluates each child of a \ref SEL_EXPRESSION element.
854 * The value of \p sel is not touched.
856 * This function is not used as gmx::SelectionTreeElement::evaluate,
857 * but is used internally.
860 _gmx_sel_evaluate_method_params(gmx_sel_evaluate_t *data,
861 const SelectionTreeElementPointer &sel,
864 SelectionTreeElementPointer child = sel->child;
867 if (child->evaluate && !(child->flags & SEL_EVALFRAME))
869 if (child->flags & SEL_ATOMVAL)
871 child->evaluate(data, child, g);
875 child->flags |= SEL_EVALFRAME;
876 child->evaluate(data, child, NULL);
884 * \param[in] data Data for the current frame.
885 * \param[in] sel Selection element being evaluated.
886 * \param[in] g Group for which \p sel should be evaluated.
887 * \returns 0 on success, a non-zero error code on error.
889 * Evaluates all child selections (using _gmx_sel_evaluate_method_params())
890 * to evaluate any parameter values.
891 * If this is the first time this expression is evaluated for
892 * the frame, sel_framefunc() callback is called if one is provided.
893 * If a reference position calculation has been initialized for this element,
894 * the positions are also updated, and sel_updatefunc_pos() is used to
895 * evaluate the value. Otherwise, sel_updatefunc() is used.
897 * This function is used as gmx::SelectionTreeElement::evaluate for
898 * \ref SEL_EXPRESSION elements.
901 _gmx_sel_evaluate_method(gmx_sel_evaluate_t *data,
902 const SelectionTreeElementPointer &sel,
905 _gmx_sel_evaluate_method_params(data, sel, g);
906 if (sel->flags & SEL_INITFRAME)
908 sel->flags &= ~SEL_INITFRAME;
909 sel->u.expr.method->init_frame(data->top, data->fr, data->pbc,
914 gmx_ana_poscalc_update(sel->u.expr.pc, sel->u.expr.pos, g,
915 data->fr, data->pbc);
916 sel->u.expr.method->pupdate(data->top, data->fr, data->pbc,
917 sel->u.expr.pos, &sel->v,
922 sel->u.expr.method->update(data->top, data->fr, data->pbc, g,
923 &sel->v, sel->u.expr.mdata);
928 * \param[in] data Data for the current frame.
929 * \param[in] sel Selection element being evaluated.
930 * \param[in] g Group for which \p sel should be evaluated.
931 * \returns 0 on success, a non-zero error code on error.
933 * Evaluates all child selections (using _gmx_sel_evaluate_method_params())
934 * to evaluate any parameter values.
935 * If this is the first time this expression is evaluated for
936 * the frame, sel_framefunc() callback is called if one is provided.
937 * The modifier is then evaluated using sel_updatefunc_pos().
939 * This function is used as gmx::SelectionTreeElement::evaluate for
940 * \ref SEL_MODIFIER elements.
943 _gmx_sel_evaluate_modifier(gmx_sel_evaluate_t *data,
944 const SelectionTreeElementPointer &sel,
947 _gmx_sel_evaluate_method_params(data, sel, g);
948 if (sel->flags & SEL_INITFRAME)
950 sel->flags &= ~SEL_INITFRAME;
951 sel->u.expr.method->init_frame(data->top, data->fr, data->pbc,
954 GMX_RELEASE_ASSERT(sel->child != NULL,
955 "Modifier element with a value must have a child");
956 if (sel->child->v.type != POS_VALUE)
958 GMX_THROW(gmx::NotImplementedError("Non-position valued modifiers not implemented"));
960 sel->u.expr.method->pupdate(data->top, data->fr, data->pbc,
962 &sel->v, sel->u.expr.mdata);
966 /********************************************************************
967 * BOOLEAN EXPRESSION EVALUATION
968 ********************************************************************/
971 * \param[in] data Data for the current frame.
972 * \param[in] sel Selection element being evaluated.
973 * \param[in] g Group for which \p sel should be evaluated.
974 * \returns 0 on success, a non-zero error code on error.
976 * Evaluates the child element (there should be only one) in the group
977 * \p g, and then sets the value of \p sel to the complement of the
980 * This function is used as gmx::SelectionTreeElement::evaluate for
981 * \ref SEL_BOOLEAN elements with \ref BOOL_NOT.
984 _gmx_sel_evaluate_not(gmx_sel_evaluate_t *data,
985 const SelectionTreeElementPointer &sel,
988 MempoolSelelemReserver reserver(sel->child, g->isize);
989 sel->child->evaluate(data, sel->child, g);
990 gmx_ana_index_difference(sel->v.u.g, g, sel->child->v.u.g);
994 * \param[in] data Data for the current frame.
995 * \param[in] sel Selection element being evaluated.
996 * \param[in] g Group for which \p sel should be evaluated.
997 * \returns 0 on success, a non-zero error code on error.
999 * Short-circuiting evaluation of logical AND expressions.
1001 * Starts by evaluating the first child element in the group \p g.
1002 * The each following child element is evaluated in the intersection
1003 * of all the previous values until all children have been evaluated
1004 * or the intersection becomes empty.
1005 * The value of \p sel is set to the intersection of all the (evaluated)
1008 * If the first child does not have an evaluation function, it is skipped
1009 * and the evaluation is started at the second child.
1010 * This happens if the first child is a constant expression and during
1011 * compilation it was detected that the evaluation group is always a subset
1012 * of the constant group
1013 * (currently, the compiler never detects this).
1015 * This function is used as gmx::SelectionTreeElement::evaluate for
1016 * \ref SEL_BOOLEAN elements with \ref BOOL_AND.
1019 _gmx_sel_evaluate_and(gmx_sel_evaluate_t *data,
1020 const SelectionTreeElementPointer &sel,
1023 SelectionTreeElementPointer child = sel->child;
1024 /* Skip the first child if it does not have an evaluation function. */
1025 if (!child->evaluate)
1027 child = child->next;
1029 /* Evaluate the first child */
1031 MempoolSelelemReserver reserver(child, g->isize);
1032 child->evaluate(data, child, g);
1033 gmx_ana_index_copy(sel->v.u.g, child->v.u.g, false);
1035 child = child->next;
1036 while (child && sel->v.u.g->isize > 0)
1038 MempoolSelelemReserver reserver(child, sel->v.u.g->isize);
1039 child->evaluate(data, child, sel->v.u.g);
1040 gmx_ana_index_intersection(sel->v.u.g, sel->v.u.g, child->v.u.g);
1041 child = child->next;
1046 * \param[in] data Data for the current frame.
1047 * \param[in] sel Selection element being evaluated.
1048 * \param[in] g Group for which \p sel should be evaluated.
1049 * \returns 0 on success, a non-zero error code on error.
1051 * Short-circuiting evaluation of logical OR expressions.
1053 * Starts by evaluating the first child element in the group \p g.
1054 * For each subsequent child, finds the part of \p g that is not
1055 * included the value of any previous child, and evaluates the child
1056 * in that group until the last child is evaluated or all of \p g
1057 * is included in some child value.
1058 * The value of \p sel is set to the union of all the (evaluated)
1061 * If the first child does not have an evaluation function, its value is
1062 * used without evaluation.
1063 * This happens if the first child is a constant expression, the selection
1064 * has been compiled, and the evaluation group is the same for each frame.
1065 * In this case, the compiler has taken care of that the child value is a
1066 * subset of \p g, making it unnecessary to evaluate it.
1068 * This function is used as gmx::SelectionTreeElement::evaluate for
1069 * \ref SEL_BOOLEAN elements with \ref BOOL_OR.
1072 _gmx_sel_evaluate_or(gmx_sel_evaluate_t *data,
1073 const SelectionTreeElementPointer &sel,
1076 gmx_ana_index_t tmp, tmp2;
1078 SelectionTreeElementPointer child = sel->child;
1079 if (child->evaluate)
1081 MempoolSelelemReserver reserver(child, g->isize);
1082 child->evaluate(data, child, g);
1083 gmx_ana_index_partition(sel->v.u.g, &tmp, g, child->v.u.g);
1087 gmx_ana_index_partition(sel->v.u.g, &tmp, g, child->v.u.g);
1089 child = child->next;
1090 while (child && tmp.isize > 0)
1094 MempoolSelelemReserver reserver(child, tmp.isize);
1095 child->evaluate(data, child, &tmp);
1096 gmx_ana_index_partition(&tmp, &tmp2, &tmp, child->v.u.g);
1098 sel->v.u.g->isize += tmp.isize;
1099 tmp.isize = tmp2.isize;
1100 tmp.index = tmp2.index;
1101 child = child->next;
1103 gmx_ana_index_sort(sel->v.u.g);
1107 /********************************************************************
1108 * ARITHMETIC EVALUATION
1109 ********************************************************************/
1112 * \param[in] data Data for the current frame.
1113 * \param[in] sel Selection element being evaluated.
1114 * \param[in] g Group for which \p sel should be evaluated.
1115 * \returns 0 on success, a non-zero error code on error.
1118 _gmx_sel_evaluate_arithmetic(gmx_sel_evaluate_t *data,
1119 const SelectionTreeElementPointer &sel,
1123 real lval, rval=0., val=0.;
1125 const SelectionTreeElementPointer &left = sel->child;
1126 const SelectionTreeElementPointer &right = left->next;
1128 SelelemTemporaryValueAssigner assigner;
1129 MempoolSelelemReserver reserver;
1132 assigner.assign(left, *sel);
1135 reserver.reserve(right, g->isize);
1138 else if (right && right->mempool)
1140 assigner.assign(right, *sel);
1142 _gmx_sel_evaluate_children(data, sel, g);
1144 n = (sel->flags & SEL_SINGLEVAL) ? 1 : g->isize;
1147 bool bArithNeg = (sel->u.arith.type == ARITH_NEG);
1148 GMX_ASSERT(right || bArithNeg,
1149 "Right operand cannot be null except for negations");
1150 for (i = i1 = i2 = 0; i < n; ++i)
1152 lval = left->v.u.r[i1];
1155 rval = right->v.u.r[i2];
1157 switch (sel->u.arith.type)
1159 case ARITH_PLUS: val = lval + rval; break;
1160 case ARITH_MINUS: val = lval - rval; break;
1161 case ARITH_NEG: val = -lval; break;
1162 case ARITH_MULT: val = lval * rval; break;
1163 case ARITH_DIV: val = lval / rval; break;
1164 case ARITH_EXP: val = pow(lval, rval); break;
1166 sel->v.u.r[i] = val;
1167 if (!(left->flags & SEL_SINGLEVAL))
1171 if (!bArithNeg && !(right->flags & SEL_SINGLEVAL))