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32 * \brief Selection compilation and optimization.
35 * Better error handling and memory management in error situations.
36 * At least, the main compilation function leaves the selection collection in
37 * a bad state if an error occurs.
40 * The memory usage could still be optimized.
41 * Use of memory pooling could still be extended, and a lot of redundant
42 * gmin/gmax data could be eliminated for complex arithmetic expressions.
45 * \page selcompiler Selection compilation
47 * The compiler takes the selection element tree from the selection parser
48 * (see \ref selparser) as input. The selection parser is quite independent of
49 * selection evaluation details, and the compiler processes the tree to
50 * conform to what the evaluation functions expect.
51 * For better control and optimization possibilities, the compilation is
52 * done on all selections simultaneously.
53 * Hence, all the selections should be parsed before the compiler can be
56 * The compiler initializes all fields in \c t_selelem not initialized by
57 * the parser: \c t_selelem::v (some fields have already been initialized by
58 * the parser), \c t_selelem::evaluate, and \c t_selelem::u (again, some
59 * elements have been initialized in the parser).
60 * The \c t_selelem::cdata field is used during the compilation to store
61 * internal data, but the data is freed when the compiler returns.
63 * In addition to initializing the elements, the compiler reorganizes the tree
64 * to simplify and optimize evaluation. The compiler also evaluates the static
65 * parts of the selection: in the end of the compilation, static parts have
66 * been replaced by the result of the evaluation.
68 * The compiler is called by calling gmx_ana_selcollection_compile().
69 * This functions then does the compilation in several passes over the
71 * -# Subexpressions are extracted: a separate root is created for each
72 * subexpression, and placed before the expression is first used.
73 * Currently, only variables and expressions used to evaluate parameter
74 * values are extracted, but common subexpression could also be detected
76 * -# A second pass with simple reordering and initialization is done:
77 * -# Boolean expressions are combined such that one element can evaluate,
78 * e.g., "A and B and C". The subexpressions in gmx_boolean expression are
79 * reordered such that static expressions come first without otherwise
80 * altering the relative order of the expressions.
81 * -# The \c t_selelem::evaluate field is set to the correct evaluation
82 * function from evaluate.h.
83 * -# The compiler data structure is allocated for each element, and
84 * the fields are initialized, with the exception of the contents of
85 * \c gmax and \c gmin fields. In reality, several passes are made
86 * to completely initialize the structure, because some flags are set
87 * recursively based on which elements refer to an element, and these
88 * flags need to be set to initialize other fields.
90 * -# The evaluation function of all elements is replaced with the
91 * analyze_static() function to be able to initialize the element before
92 * the actual evaluation function is called.
93 * The evaluation machinery is then called to initialize the whole tree,
94 * while simultaneously evaluating the static expressions.
95 * During the evaluation, track is kept of the smallest and largest
96 * possible selections, and these are stored in the internal compiler
97 * data structure for each element.
98 * To be able to do this for all possible values of dynamical expressions,
99 * special care needs to be taken with gmx_boolean expressions because they
100 * are short-circuiting. This is done through the
101 * \c SEL_CDATA_EVALMAX flag, which makes dynamic child expressions
102 * of \c BOOL_OR expressions evaluate to empty groups, while subexpressions
103 * of \c BOOL_AND are evaluated to largest possible groups.
104 * Memory is also allocated to store the results of the evaluation.
105 * For each element, analyze_static() calls the actual evaluation function
106 * after the element has been properly initialized.
107 * -# Another evaluation pass is done over subexpressions with more than
108 * one reference to them. These cannot be completely processed during the
109 * first pass, because it is not known whether later references require
110 * additional evaluation of static expressions.
111 * -# Unused subexpressions are removed. For efficiency reasons (and to avoid
112 * some checks), this is actually done several times already earlier in
113 * the compilation process.
114 * -# Most of the processing is now done, and the next pass simply sets the
115 * evaluation group of root elements to the largest selection as determined
116 * in pass 3. For root elements of subexpressions that should not be
117 * evaluated before they are referred to, the evaluation group/function is
118 * cleared. At the same time, position calculation data is initialized for
119 * for selection method elements that require it. Compiler data is also
120 * freed as it is no longer needed.
121 * -# A final pass initializes the total masses and charges in the
122 * \c gmx_ana_selection_t data structures.
124 * The actual evaluation of the selection is described in the documentation
125 * of the functions in evaluate.h.
128 * Some combinations of method parameter flags are not yet properly treated by
129 * the compiler or the evaluation functions in evaluate.c. All the ones used by
130 * currently implemented methods should work, but new combinations might not.
133 * \section selcompiler_tree Element tree after compilation
135 * After the compilation, the selection element tree is suitable for
136 * gmx_ana_selcollection_evaluate().
137 * Enough memory has been allocated for \ref t_selelem::v
138 * (and \ref t_selelem::cgrp for \ref SEL_SUBEXPR elements) to allow the
139 * selection to be evaluated without allocating any memory.
142 * \subsection selcompiler_tree_root Root elements
144 * The top level of the tree consists of a chain of \ref SEL_ROOT elements.
145 * These are used for two purposes:
146 * -# A selection that should be evaluated.
147 * These elements appear in the same order as the selections in the input.
148 * For these elements, \ref t_selelem::v has been set to the maximum
149 * possible group that the selection can evaluate to (only for dynamic
150 * selections), and \ref t_selelem::cgrp has been set to use a NULL group
152 * -# A subexpression that appears in one or more selections.
153 * Each selection that gives a value for a method parameter is a
154 * potential subexpression, as is any variable value.
155 * Only subexpressions that require evaluation for each frame are left
156 * after the selection is compiled.
157 * Each subexpression appears in the chain before any references to it.
158 * For these elements, \c t_selelem::cgrp has been set to the group
159 * that should be used to evaluate the subexpression.
160 * If \c t_selelem::cgrp is empty, the total evaluation group is not known
161 * in advance or it is more efficient to evaluate the subexpression only
162 * when it is referenced. If this is the case, \c t_selelem::evaluate is
165 * The children of the \ref SEL_ROOT elements can be used to distinguish
166 * the two types of root elements from each other; the rules are the same
167 * as for the parsed tree (see \ref selparser_tree_root).
168 * Subexpressions are treated as if they had been provided through variables.
170 * Selection names are stored as after parsing (see \ref selparser_tree_root).
173 * \subsection selcompiler_tree_const Constant elements
175 * All (sub)selections that do not require particle positions have been
176 * replaced with \ref SEL_CONST elements.
177 * Constant elements from the parser are also retained if present in
178 * dynamic parts of the selections.
179 * Several constant elements with a NULL \c t_selelem::evaluate are left for
180 * debugging purposes; of these, only the ones for \ref BOOL_OR expressions are
181 * used during evaluation.
183 * The value is stored in \c t_selelem::v, and for group values with an
184 * evaluation function set, also in \c t_selelem::cgrp.
185 * For \ref GROUP_VALUE elements, unnecessary atoms (i.e., atoms that
186 * could never be selected) have been removed from the value.
188 * \ref SEL_CONST elements have no children.
191 * \subsection selcompiler_tree_method Method evaluation elements
193 * All selection methods that need to be evaluated dynamically are described
194 * by a \ref SEL_EXPRESSION element. The \c t_selelem::method and
195 * \c t_selelem::mdata fields have already been initialized by the parser,
196 * and the compiler only calls the initialization functions in the method
197 * data structure to do some additional initialization of these fields at
198 * appropriate points. If the \c t_selelem::pc data field has been created by
199 * the parser, the compiler initializes the data structure properly once the
200 * required positions are known. If the \c t_selelem::pc field is NULL after
201 * the parser, but the method provides only sel_updatefunc_pos(), an
202 * appropriate position calculation data structure is created.
203 * If \c t_selelem::pc is not NULL, \c t_selelem::pos is also initialized
204 * to hold the positions calculated.
206 * Children of these elements are of type \ref SEL_SUBEXPRREF, and describe
207 * parameter values that need to be evaluated for each frame. See the next
208 * section for more details.
209 * \ref SEL_CONST children can also appear, and stand for parameters that get
210 * their value from a static expression. These elements are present only for
211 * debugging purposes: they always have a NULL evaluation function.
214 * \subsection selcompiler_tree_subexpr Subexpression elements
216 * As described in \ref selcompiler_tree_root, subexpressions are created
217 * for each variable and each expression that gives a value to a selection
218 * method parameter. As the only child of the \ref SEL_ROOT element,
219 * these elements have a \ref SEL_SUBEXPR element. The \ref SEL_SUBEXPR
220 * element has a single child, which evaluates the actual expression.
221 * After compilation, only subexpressions that require particle positions
222 * for evaluation are left.
223 * For non-variable subexpression, automatic names have been generated to
226 * For \ref SEL_SUBEXPR elements, memory has been allocated for
227 * \c t_selelem::cgrp to store the group for which the expression has been
228 * evaluated during the current frame. This is only done if full subexpression
229 * evaluation by _gmx_sel_evaluate_subexpr() is needed; the other evaluation
230 * functions do not require this memory.
232 * \ref SEL_SUBEXPRREF elements are used to describe references to
233 * subexpressions. They have always a single child, which is the
234 * \ref SEL_SUBEXPR element being referenced.
236 * If a subexpression is used only once, the evaluation has been optimized by
237 * setting the child of the \ref SEL_SUBEXPR element to evaluate the value of
238 * \ref SEL_SUBEXPRREF directly (in the case of memory pooling, this is managed
239 * by the evaluation functions). In such cases, the evaluation routines for the
240 * \ref SEL_SUBEXPRREF and \ref SEL_SUBEXPR elements only propagate some status
241 * information, but do not unnecessarily copy the values.
244 * \subsection selcompiler_tree_gmx_bool Boolean elements
246 * \ref SEL_BOOLEAN elements have been merged such that one element
247 * may carry out evaluation of more than one operation of the same type.
248 * The static parts of the expressions have been evaluated, and are placed
249 * in the first child. These are followed by the dynamic expressions, in the
250 * order provided by the user.
253 * \subsection selcompiler_tree_arith Arithmetic elements
255 * Constant and static expressions in \ref SEL_ARITHMETIC elements have been
257 * Currently, no other processing is done.
271 #include <indexutil.h>
273 #include <selection.h>
274 #include <selmethod.h>
276 #include "evaluate.h"
277 #include "keywords.h"
279 #include "selcollection.h"
288 * Whether a subexpression needs to evaluated for all atoms.
290 * This flag is set for \ref SEL_SUBEXPR elements that are used to
291 * evaluate non-atom-valued selection method parameters, as well as
292 * those that are used directly as values of selections.
294 SEL_CDATA_FULLEVAL = 1,
296 * Whether the whole subexpression should be treated as static.
298 * This flag is always FALSE if \ref SEL_DYNAMIC is set for the element,
299 * but it is also FALSE for static elements within common subexpressions.
301 SEL_CDATA_STATIC = 2,
302 /** Whether the subexpression will always be evaluated in the same group. */
303 SEL_CDATA_STATICEVAL = 4,
304 /** Whether the compiler evaluation routine should return the maximal selection. */
305 SEL_CDATA_EVALMAX = 8,
306 /** Whether memory has been allocated for \p gmin and \p gmax. */
307 SEL_CDATA_MINMAXALLOC = 16,
308 /** Whether subexpressions use simple pass evaluation functions. */
309 SEL_CDATA_SIMPLESUBEXPR = 32,
310 /** Whether this expressions is a part of a common subexpression. */
311 SEL_CDATA_COMMONSUBEXPR = 64
315 * Internal data structure used by the compiler.
317 typedef struct t_compiler_data
319 /** The real evaluation method. */
320 sel_evalfunc evaluate;
321 /** Flags for specifying how to treat this element during compilation. */
323 /** Smallest selection that can be selected by the subexpression. */
324 gmx_ana_index_t *gmin;
325 /** Largest selection that can be selected by the subexpression. */
326 gmx_ana_index_t *gmax;
330 /********************************************************************
331 * COMPILER UTILITY FUNCTIONS
332 ********************************************************************/
335 print_group_info(FILE *fp, const char *name, t_selelem *sel, gmx_ana_index_t *g)
337 fprintf(fp, " %s=", name);
340 fprintf(fp, "(null)");
342 else if (sel->cdata->flags & SEL_CDATA_MINMAXALLOC)
344 fprintf(fp, "(%d atoms, %p)", g->isize, (void*)g);
346 else if (sel->v.type == GROUP_VALUE && g == sel->v.u.g)
348 fprintf(fp, "(static, %p)", (void*)g);
352 fprintf(fp, "%p", (void*)g);
357 * \param[in] fp File handle to receive the output.
358 * \param[in] sel Selection element to print.
359 * \param[in] level Indentation level, starting from zero.
362 _gmx_selelem_print_compiler_info(FILE *fp, t_selelem *sel, int level)
368 fprintf(fp, "%*c cdata: flg=", level*2+1, ' ');
369 if (sel->cdata->flags & SEL_CDATA_FULLEVAL)
373 if (!(sel->cdata->flags & SEL_CDATA_STATIC))
377 if (sel->cdata->flags & SEL_CDATA_STATICEVAL)
381 if (sel->cdata->flags & SEL_CDATA_EVALMAX)
385 if (sel->cdata->flags & SEL_CDATA_MINMAXALLOC)
389 if (sel->cdata->flags & SEL_CDATA_SIMPLESUBEXPR)
393 if (sel->cdata->flags & SEL_CDATA_COMMONSUBEXPR)
397 if (!sel->cdata->flags)
401 fprintf(fp, " eval=");
402 _gmx_sel_print_evalfunc_name(fp, sel->cdata->evaluate);
403 print_group_info(fp, "gmin", sel, sel->cdata->gmin);
404 print_group_info(fp, "gmax", sel, sel->cdata->gmax);
409 * \param sel Selection to free.
411 * This function only frees the data for the given selection, not its children.
412 * It is safe to call the function when compiler data has not been allocated
413 * or has already been freed; in such a case, nothing is done.
416 _gmx_selelem_free_compiler_data(t_selelem *sel)
420 sel->evaluate = sel->cdata->evaluate;
421 if (sel->cdata->flags & SEL_CDATA_MINMAXALLOC)
423 sel->cdata->gmin->name = NULL;
424 sel->cdata->gmax->name = NULL;
425 gmx_ana_index_deinit(sel->cdata->gmin);
426 gmx_ana_index_deinit(sel->cdata->gmax);
427 sfree(sel->cdata->gmin);
428 sfree(sel->cdata->gmax);
436 * Allocates memory for storing the evaluated value of a selection element.
438 * \param sel Selection element to initialize
439 * \param[in] isize Maximum evaluation group size.
440 * \param[in] bChildEval TRUE if children have already been processed.
441 * \returns TRUE if the memory was allocated, FALSE if children need to
442 * be processed first.
444 * If called more than once, memory is (re)allocated to ensure that the
445 * maximum of the \p isize values can be stored.
448 alloc_selection_data(t_selelem *sel, int isize, gmx_bool bChildEval)
456 /* Find out the number of elements to allocate */
457 if (sel->flags & SEL_SINGLEVAL)
461 else if (sel->flags & SEL_ATOMVAL)
465 else /* sel->flags should contain SEL_VARNUMVAL */
473 child = (sel->type == SEL_SUBEXPRREF ? sel->child : sel);
474 if (child->type == SEL_SUBEXPR)
476 child = child->child;
478 nalloc = (sel->v.type == POS_VALUE) ? child->v.u.p->nr : child->v.nr;
480 /* For positions, we actually want to allocate just a single structure
481 * for nalloc positions. */
482 if (sel->v.type == POS_VALUE)
487 /* Allocate memory for sel->v.u if needed */
488 if (sel->flags & SEL_ALLOCVAL)
490 _gmx_selvalue_reserve(&sel->v, nalloc);
492 /* Reserve memory inside group and position structures if
493 * SEL_ALLOCDATA is set. */
494 if (sel->flags & SEL_ALLOCDATA)
496 if (sel->v.type == GROUP_VALUE)
498 gmx_ana_index_reserve(sel->v.u.g, isize);
500 else if (sel->v.type == POS_VALUE)
502 gmx_ana_pos_reserve(sel->v.u.p, isize, 0);
509 * Replace the evaluation function of each element in the subtree.
511 * \param sel Root of the selection subtree to process.
512 * \param[in] eval The new evaluation function.
515 set_evaluation_function(t_selelem *sel, sel_evalfunc eval)
517 sel->evaluate = eval;
518 if (sel->type != SEL_SUBEXPRREF)
520 t_selelem *child = sel->child;
523 set_evaluation_function(child, eval);
530 /********************************************************************
531 * SUBEXPRESSION PROCESSING
532 ********************************************************************/
535 * Reverses the chain of selection elements starting at \p root.
537 * \param root First selection in the whole selection chain.
538 * \returns The new first element for the chain.
541 reverse_selelem_chain(t_selelem *root)
560 * Removes subexpressions that don't have any references.
562 * \param root First selection in the whole selection chain.
563 * \returns The new first element for the chain.
565 * The elements are processed in reverse order to correctly detect
566 * subexpressions only referred to by other subexpressions.
569 remove_unused_subexpressions(t_selelem *root)
575 root = reverse_selelem_chain(root);
576 while (root->child->type == SEL_SUBEXPR && root->child->refcount == 1)
579 _gmx_selelem_free(root);
587 if (item->child->type == SEL_SUBEXPR && item->child->refcount == 1)
590 _gmx_selelem_free(item);
598 return reverse_selelem_chain(root);
602 * Creates a name with a running number for a subexpression.
604 * \param[in,out] sel The subexpression to be named.
605 * \param[in] i Running number for the subexpression.
607 * The name of the selection becomes "SubExpr N", where N is \p i;
608 * Memory is allocated for the name and the name is stored both in
609 * \c t_selelem::name and \c t_selelem::u::cgrp::name; the latter
610 * is freed by _gmx_selelem_free().
613 create_subexpression_name(t_selelem *sel, int i)
618 len = 8 + (int)log10(abs(i)) + 3;
620 /* FIXME: snprintf used to be used here for extra safety, but this
621 * requires extra checking on Windows since it only provides a
622 * non-C99-conforming implementation as _snprintf()... */
623 ret = sprintf(name, "SubExpr %d", i);
624 if (ret < 0 || ret > len)
630 sel->u.cgrp.name = name;
634 * Processes and extracts subexpressions from a given selection subtree.
636 * \param sel Root of the subtree to process.
637 * \param subexprn Pointer to a subexpression counter.
638 * \returns Pointer to a chain of subselections, or NULL if none were found.
640 * This function finds recursively all \ref SEL_SUBEXPRREF elements below
641 * the given root element and ensures that their children are within
642 * \ref SEL_SUBEXPR elements. It also creates a chain of \ref SEL_ROOT elements
643 * that contain the subexpression as their children and returns the first
644 * of these root elements.
647 extract_item_subselections(t_selelem *sel, int *subexprn)
653 root = subexpr = NULL;
659 root = subexpr = extract_item_subselections(child, subexprn);
663 subexpr->next = extract_item_subselections(child, subexprn);
665 while (subexpr && subexpr->next)
667 subexpr = subexpr->next;
669 /* The latter check excludes variable references.
670 * It also excludes subexpression elements that have already been
671 * processed, because they are given a name when they are first
673 * TODO: There should be a more robust mechanism (probably a dedicated
674 * flag) for detecting parser-generated subexpressions than relying on
675 * a NULL name field. */
676 if (child->type == SEL_SUBEXPRREF && (child->child->type != SEL_SUBEXPR
677 || child->child->name == NULL))
679 /* Create the root element for the subexpression */
682 root = subexpr = _gmx_selelem_create(SEL_ROOT);
686 subexpr->next = _gmx_selelem_create(SEL_ROOT);
687 subexpr = subexpr->next;
689 /* Create the subexpression element and/or
690 * move the actual subexpression under the created element. */
691 if (child->child->type != SEL_SUBEXPR)
693 subexpr->child = _gmx_selelem_create(SEL_SUBEXPR);
694 _gmx_selelem_set_vtype(subexpr->child, child->v.type);
695 subexpr->child->child = child->child;
696 child->child = subexpr->child;
700 subexpr->child = child->child;
702 create_subexpression_name(subexpr->child, ++*subexprn);
703 subexpr->child->refcount++;
704 /* Set the flags for the created elements */
705 subexpr->flags |= (child->flags & SEL_VALFLAGMASK);
706 subexpr->child->flags |= (child->flags & SEL_VALFLAGMASK);
715 * Extracts subexpressions of the selection chain.
717 * \param sel First selection in the whole selection chain.
718 * \returns The new first element for the chain.
720 * Finds all the subexpressions (and their subexpressions) in the
721 * selection chain starting from \p sel and creates \ref SEL_SUBEXPR
723 * \ref SEL_ROOT elements are also created for each subexpression
724 * and inserted into the selection chain before the expressions that
728 extract_subexpressions(t_selelem *sel)
730 t_selelem *root, *item, *next;
738 item = extract_item_subselections(next, &subexprn);
766 /********************************************************************
767 * BOOLEAN OPERATION REORDERING
768 ********************************************************************/
771 * Removes redundant gmx_boolean selection elements.
773 * \param sel Root of the selection subtree to optimize.
775 * This function merges similar gmx_boolean operations (e.g., (A or B) or C becomes
776 * a single OR operation with three operands).
779 optimize_gmx_boolean_expressions(t_selelem *sel)
781 t_selelem *child, *prev;
783 /* Do recursively for children */
784 if (sel->type != SEL_SUBEXPRREF)
790 optimize_gmx_boolean_expressions(child);
791 /* Remove double negations */
792 if (child->type == SEL_BOOLEAN && child->u.boolt == BOOL_NOT
793 && child->child->type == SEL_BOOLEAN && child->child->u.boolt == BOOL_NOT)
795 /* Move the doubly negated expression up two levels */
798 sel->child = child->child->child;
803 prev->next = child->child->child;
806 child->child->child->next = child->next;
807 /* Remove the two negations */
808 child->child->child = NULL;
810 _gmx_selelem_free(child);
817 if (sel->type != SEL_BOOLEAN || sel->u.boolt == BOOL_NOT)
821 /* Merge subsequent binary operations */
826 if (child->type == SEL_BOOLEAN && child->u.boolt == sel->u.boolt)
830 sel->child = child->child;
835 prev->next = child->child;
841 prev->next = child->next;
855 * Reorders children of gmx_boolean expressions such that static selections
858 * \param sel Root of the selection subtree to reorder.
860 * The relative order of static expressions does not change.
861 * The same is true for the dynamic expressions.
864 reorder_gmx_boolean_static_children(t_selelem *sel)
866 t_selelem *child, *prev, *next;
868 /* Do recursively for children */
869 if (sel->type != SEL_SUBEXPRREF)
874 reorder_gmx_boolean_static_children(child);
879 /* Reorder gmx_boolean expressions such that static selections come first */
880 if (sel->type == SEL_BOOLEAN && (sel->flags & SEL_DYNAMIC))
884 start.next = sel->child;
889 /* child is the last handled static expression */
890 /* prev is the last handled non-static expression */
892 while (next && (next->flags & SEL_DYNAMIC))
897 /* next is now the first static expression after child */
902 /* Reorder such that next comes after child */
905 prev->next = next->next;
906 next->next = child->next;
913 /* Advance child by one */
917 sel->child = start.next;
922 /********************************************************************
923 * ARITHMETIC EXPRESSION PROCESSING
924 ********************************************************************/
927 * Processes arithmetic expressions to simplify and speed up evaluation.
929 * \param sel Root of the selection subtree to process.
931 * Currently, this function only converts integer constants to reals
932 * within arithmetic expressions.
935 optimize_arithmetic_expressions(t_selelem *sel)
940 /* Do recursively for children. */
941 if (sel->type != SEL_SUBEXPRREF)
946 bOk = optimize_arithmetic_expressions(child);
955 if (sel->type != SEL_ARITHMETIC)
960 /* Convert integer constants to reals. */
964 if (child->v.type == INT_VALUE)
968 if (child->type != SEL_CONST)
970 gmx_impl("Non-constant integer expressions not implemented in arithmetic evaluation");
974 r[0] = child->v.u.i[0];
977 child->v.type = REAL_VALUE;
979 else if (child->v.type != REAL_VALUE)
981 gmx_bug("Internal error");
990 /********************************************************************
991 * EVALUATION PREPARATION COMPILER
992 ********************************************************************/
995 * Sets the evaluation functions for the selection (sub)tree.
997 * \param[in,out] sel Root of the selection subtree to process.
998 * \returns TRUE on success, FALSE if any subexpression fails.
1000 * This function sets the evaluation function (\c t_selelem::evaluate)
1001 * for the selection elements.
1004 init_item_evalfunc(t_selelem *sel)
1006 /* Process children. */
1007 if (sel->type != SEL_SUBEXPRREF)
1014 if (!init_item_evalfunc(child))
1018 child = child->next;
1022 /* Set the evaluation function */
1026 if (sel->v.type == GROUP_VALUE)
1028 sel->evaluate = &_gmx_sel_evaluate_static;
1032 case SEL_EXPRESSION:
1033 if (!(sel->flags & SEL_DYNAMIC) && sel->u.expr.method
1034 && sel->u.expr.method->init_frame)
1036 sel->flags |= SEL_INITFRAME;
1038 sel->evaluate = &_gmx_sel_evaluate_method;
1041 case SEL_ARITHMETIC:
1042 sel->evaluate = &_gmx_sel_evaluate_arithmetic;
1046 if (sel->v.type != NO_VALUE)
1048 sel->evaluate = &_gmx_sel_evaluate_modifier;
1053 switch (sel->u.boolt)
1055 case BOOL_NOT: sel->evaluate = &_gmx_sel_evaluate_not; break;
1056 case BOOL_AND: sel->evaluate = &_gmx_sel_evaluate_and; break;
1057 case BOOL_OR: sel->evaluate = &_gmx_sel_evaluate_or; break;
1059 gmx_impl("xor expressions not implemented");
1065 sel->evaluate = &_gmx_sel_evaluate_root;
1069 sel->evaluate = (sel->refcount == 2
1070 ? &_gmx_sel_evaluate_subexpr_simple
1071 : &_gmx_sel_evaluate_subexpr);
1074 case SEL_SUBEXPRREF:
1075 sel->name = sel->child->name;
1076 sel->evaluate = (sel->child->refcount == 2
1077 ? &_gmx_sel_evaluate_subexprref_simple
1078 : &_gmx_sel_evaluate_subexprref);
1086 * Sets the memory pool for selection elements that can use it.
1088 * \param sel Root of the selection subtree to process.
1089 * \param[in] mempool Memory pool to use.
1092 setup_memory_pooling(t_selelem *sel, gmx_sel_mempool_t *mempool)
1094 if (sel->type != SEL_SUBEXPRREF)
1101 if ((sel->type == SEL_BOOLEAN && (child->flags & SEL_DYNAMIC))
1102 || (sel->type == SEL_ARITHMETIC && child->type != SEL_CONST
1103 && !(child->flags & SEL_SINGLEVAL))
1104 || (sel->type == SEL_SUBEXPR && sel->refcount > 2))
1106 child->mempool = mempool;
1107 if (child->type == SEL_SUBEXPRREF
1108 && child->child->refcount == 2)
1110 child->child->child->mempool = mempool;
1113 setup_memory_pooling(child, mempool);
1114 child = child->next;
1120 * Prepares the selection (sub)tree for evaluation.
1122 * \param[in,out] sel Root of the selection subtree to prepare.
1124 * It also allocates memory for the \p sel->v.u.g or \p sel->v.u.p
1125 * structure if required.
1128 init_item_evaloutput(t_selelem *sel)
1130 assert(!(sel->child == NULL &&
1131 (sel->type == SEL_SUBEXPRREF || sel->type == SEL_SUBEXPR)));
1133 /* Process children. */
1134 if (sel->type != SEL_SUBEXPRREF)
1141 init_item_evaloutput(child);
1142 child = child->next;
1146 if (sel->type == SEL_SUBEXPR && sel->refcount == 2)
1148 sel->flags &= ~(SEL_ALLOCVAL | SEL_ALLOCDATA);
1149 if (sel->v.type == GROUP_VALUE || sel->v.type == POS_VALUE)
1151 _gmx_selvalue_setstore(&sel->v, sel->child->v.u.ptr);
1154 else if (sel->type == SEL_SUBEXPR
1155 && (sel->cdata->flags & SEL_CDATA_FULLEVAL))
1157 sel->evaluate = &_gmx_sel_evaluate_subexpr_staticeval;
1158 sel->cdata->evaluate = sel->evaluate;
1159 sel->child->mempool = NULL;
1160 sel->flags &= ~(SEL_ALLOCVAL | SEL_ALLOCDATA);
1161 if (sel->v.type == GROUP_VALUE || sel->v.type == POS_VALUE)
1163 _gmx_selvalue_setstore(&sel->v, sel->child->v.u.ptr);
1166 else if (sel->type == SEL_SUBEXPRREF && sel->child->refcount == 2)
1170 _gmx_selvalue_setstore(&sel->child->v, sel->v.u.ptr);
1171 _gmx_selelem_free_values(sel->child->child);
1172 sel->child->child->flags &= ~(SEL_ALLOCVAL | SEL_ALLOCDATA);
1173 sel->child->child->flags |= (sel->flags & SEL_ALLOCDATA);
1174 _gmx_selvalue_setstore(&sel->child->child->v, sel->v.u.ptr);
1176 else if (sel->v.type == GROUP_VALUE || sel->v.type == POS_VALUE)
1178 _gmx_selvalue_setstore(&sel->v, sel->child->child->v.u.ptr);
1180 sel->flags &= ~(SEL_ALLOCVAL | SEL_ALLOCDATA);
1183 /* Make sure that the group/position structure is allocated. */
1184 if (!sel->v.u.ptr && (sel->flags & SEL_ALLOCVAL))
1186 if (sel->v.type == GROUP_VALUE || sel->v.type == POS_VALUE)
1188 _gmx_selvalue_reserve(&sel->v, 1);
1195 /********************************************************************
1196 * COMPILER DATA INITIALIZATION
1197 ********************************************************************/
1200 * Allocates memory for the compiler data and initializes the structure.
1202 * \param sel Root of the selection subtree to process.
1205 init_item_compilerdata(t_selelem *sel)
1209 /* Allocate the compiler data structure */
1210 snew(sel->cdata, 1);
1212 /* Store the real evaluation method because the compiler will replace it */
1213 sel->cdata->evaluate = sel->evaluate;
1215 /* Initialize the flags */
1216 sel->cdata->flags = SEL_CDATA_STATICEVAL;
1217 if (!(sel->flags & SEL_DYNAMIC))
1219 sel->cdata->flags |= SEL_CDATA_STATIC;
1221 if (sel->type == SEL_SUBEXPR)
1223 sel->cdata->flags |= SEL_CDATA_EVALMAX;
1225 /* Set the full evaluation flag for subexpressions that require it;
1226 * the subexpression has already been initialized, so we can simply
1227 * access its compilation flags.*/
1228 if (sel->type == SEL_EXPRESSION || sel->type == SEL_MODIFIER)
1233 if (!(child->flags & SEL_ATOMVAL) && child->child)
1235 child->child->cdata->flags |= SEL_CDATA_FULLEVAL;
1237 child = child->next;
1240 else if (sel->type == SEL_ROOT && sel->child->type == SEL_SUBEXPRREF)
1242 sel->child->child->cdata->flags |= SEL_CDATA_FULLEVAL;
1245 /* Initialize children */
1246 if (sel->type != SEL_SUBEXPRREF)
1251 init_item_compilerdata(child);
1252 child = child->next;
1256 /* Determine whether we should evaluate the minimum or the maximum
1257 * for the children of this element. */
1258 if (sel->type == SEL_BOOLEAN)
1262 bEvalMax = (sel->u.boolt == BOOL_AND);
1268 child->cdata->flags |= SEL_CDATA_EVALMAX;
1270 else if (child->type == SEL_BOOLEAN && child->u.boolt == BOOL_NOT)
1272 child->child->cdata->flags |= SEL_CDATA_EVALMAX;
1274 child = child->next;
1277 else if (sel->type == SEL_EXPRESSION || sel->type == SEL_MODIFIER
1278 || sel->type == SEL_SUBEXPR)
1283 child->cdata->flags |= SEL_CDATA_EVALMAX;
1284 child = child->next;
1290 * Initializes the static evaluation flag for a selection subtree.
1292 * \param[in,out] sel Root of the selection subtree to process.
1294 * Sets the \c bStaticEval in the compiler data structure:
1295 * for any element for which the evaluation group may depend on the trajectory
1296 * frame, the flag is cleared.
1298 * reorder_gmx_boolean_static_children() should have been called.
1301 init_item_staticeval(t_selelem *sel)
1305 /* Subexpressions with full evaluation should always have bStaticEval,
1306 * so don't do anything if a reference to them is encountered. */
1307 if (sel->type == SEL_SUBEXPRREF
1308 && (sel->child->cdata->flags & SEL_CDATA_FULLEVAL))
1313 /* Propagate the bStaticEval flag to children if it is not set */
1314 if (!(sel->cdata->flags & SEL_CDATA_STATICEVAL))
1319 if ((sel->type != SEL_EXPRESSION && sel->type != SEL_MODIFIER)
1320 || (child->flags & SEL_ATOMVAL))
1322 if (child->cdata->flags & SEL_CDATA_STATICEVAL)
1324 child->cdata->flags &= ~SEL_CDATA_STATICEVAL;
1325 init_item_staticeval(child);
1328 child = child->next;
1331 else /* bStaticEval is set */
1333 /* For gmx_boolean expressions, any expression after the first dynamic
1334 * expression should not have bStaticEval. */
1335 if (sel->type == SEL_BOOLEAN)
1338 while (child && !(child->flags & SEL_DYNAMIC))
1340 child = child->next;
1344 child = child->next;
1348 child->cdata->flags &= ~SEL_CDATA_STATICEVAL;
1349 child = child->next;
1353 /* Process the children */
1357 init_item_staticeval(child);
1358 child = child->next;
1364 * Initializes compiler flags for subexpressions.
1366 * \param sel Root of the selection subtree to process.
1369 init_item_subexpr_flags(t_selelem *sel)
1371 if (sel->type == SEL_SUBEXPR)
1373 if (sel->refcount == 2)
1375 sel->cdata->flags |= SEL_CDATA_SIMPLESUBEXPR;
1377 else if (!(sel->cdata->flags & SEL_CDATA_FULLEVAL))
1379 sel->cdata->flags |= SEL_CDATA_COMMONSUBEXPR;
1382 else if (sel->type == SEL_SUBEXPRREF && sel->child->refcount == 2)
1384 sel->cdata->flags |= SEL_CDATA_SIMPLESUBEXPR;
1387 /* Process children, but only follow subexpression references if the
1388 * common subexpression flag needs to be propagated. */
1389 if (sel->type != SEL_SUBEXPRREF
1390 || ((sel->cdata->flags & SEL_CDATA_COMMONSUBEXPR)
1391 && sel->child->refcount > 2))
1393 t_selelem *child = sel->child;
1397 if (!(child->cdata->flags & SEL_CDATA_COMMONSUBEXPR))
1399 if (sel->type != SEL_EXPRESSION || (child->flags & SEL_ATOMVAL))
1401 child->cdata->flags |=
1402 (sel->cdata->flags & SEL_CDATA_COMMONSUBEXPR);
1404 init_item_subexpr_flags(child);
1406 child = child->next;
1412 * Initializes the gmin and gmax fields of the compiler data structure.
1414 * \param sel Root of the selection subtree to process.
1417 init_item_minmax_groups(t_selelem *sel)
1419 /* Process children. */
1420 if (sel->type != SEL_SUBEXPRREF)
1427 init_item_minmax_groups(child);
1428 child = child->next;
1432 /* Initialize the minimum and maximum evaluation groups. */
1433 if (sel->type != SEL_ROOT && sel->v.type != NO_VALUE)
1435 if (sel->v.type == GROUP_VALUE
1436 && (sel->cdata->flags & SEL_CDATA_STATIC))
1438 sel->cdata->gmin = sel->v.u.g;
1439 sel->cdata->gmax = sel->v.u.g;
1441 else if (sel->type == SEL_SUBEXPR
1442 && ((sel->cdata->flags & SEL_CDATA_SIMPLESUBEXPR)
1443 || (sel->cdata->flags & SEL_CDATA_FULLEVAL)))
1446 sel->cdata->gmin = sel->child->cdata->gmin;
1447 sel->cdata->gmax = sel->child->cdata->gmax;
1451 sel->cdata->flags |= SEL_CDATA_MINMAXALLOC;
1452 snew(sel->cdata->gmin, 1);
1453 snew(sel->cdata->gmax, 1);
1459 /********************************************************************
1460 * EVALUATION GROUP INITIALIZATION
1461 ********************************************************************/
1464 * Initializes evaluation groups for root items.
1466 * \param[in,out] sc Selection collection data.
1468 * The evaluation group of each \ref SEL_ROOT element corresponding to a
1469 * selection in \p sc is set to \p gall. The same is done for \ref SEL_ROOT
1470 * elements corresponding to subexpressions that need full evaluation.
1473 initialize_evalgrps(gmx_ana_selcollection_t *sc)
1480 if (root->child->type != SEL_SUBEXPR
1481 || (root->child->cdata->flags & SEL_CDATA_FULLEVAL))
1483 gmx_ana_index_set(&root->u.cgrp, sc->gall.isize, sc->gall.index,
1484 root->u.cgrp.name, 0);
1491 /********************************************************************
1493 ********************************************************************/
1496 * Marks a subtree completely dynamic or undoes such a change.
1498 * \param sel Selection subtree to mark.
1499 * \param[in] bDynamic If TRUE, the \p bStatic flag of the whole
1500 * selection subtree is cleared. If FALSE, the flag is restored to
1501 * using \ref SEL_DYNAMIC.
1503 * Does not descend into parameters of methods unless the parameters
1504 * are evaluated for each atom.
1507 mark_subexpr_dynamic(t_selelem *sel, gmx_bool bDynamic)
1511 if (!bDynamic && !(sel->flags & SEL_DYNAMIC))
1513 sel->cdata->flags |= SEL_CDATA_STATIC;
1517 sel->cdata->flags &= ~SEL_CDATA_STATIC;
1522 if (sel->type != SEL_EXPRESSION || child->type != SEL_SUBEXPRREF
1523 || (child->u.param->flags & SPAR_ATOMVAL))
1525 mark_subexpr_dynamic(child, bDynamic);
1527 child = child->next;
1532 * Frees memory for subexpressions that are no longer needed.
1534 * \param sel Selection subtree to check.
1536 * Checks whether the subtree rooted at \p sel refers to any \ref SEL_SUBEXPR
1537 * elements that are not referred to by anything else except their own root
1538 * element. If such elements are found, all memory allocated for them is freed
1539 * except the actual element. The element is left because otherwise a dangling
1540 * pointer would be left at the root element, which is not traversed by this
1541 * function. Later compilation passes remove the stub elements.
1544 release_subexpr_memory(t_selelem *sel)
1546 if (sel->type == SEL_SUBEXPR)
1548 if (sel->refcount == 2)
1550 release_subexpr_memory(sel->child);
1552 _gmx_selelem_free_chain(sel->child);
1553 _gmx_selelem_free_values(sel);
1554 _gmx_selelem_free_exprdata(sel);
1555 _gmx_selelem_free_compiler_data(sel);
1566 release_subexpr_memory(child);
1567 child = child->next;
1573 * Makes an evaluated selection element static.
1575 * \param sel Selection element to make static.
1577 * The evaluated value becomes the value of the static element.
1578 * The element type is changed to SEL_CONST and the children are
1582 make_static(t_selelem *sel)
1584 /* If this is a subexpression reference and the data is stored in the
1585 * child, we transfer data ownership before doing anything else. */
1586 if (sel->type == SEL_SUBEXPRREF
1587 && (sel->cdata->flags & SEL_CDATA_SIMPLESUBEXPR))
1589 if (sel->child->child->flags & SEL_ALLOCDATA)
1591 sel->flags |= SEL_ALLOCDATA;
1592 sel->child->child->flags &= ~SEL_ALLOCDATA;
1594 if (sel->child->child->flags & SEL_ALLOCVAL)
1596 sel->flags |= SEL_ALLOCVAL;
1597 sel->v.nalloc = sel->child->child->v.nalloc;
1598 sel->child->child->flags &= ~SEL_ALLOCVAL;
1599 sel->child->child->v.nalloc = -1;
1602 /* When we reach here for parameter elements, the value is already
1603 * stored in the parent element, so make sure that it is not freed
1604 * through this element. */
1605 if (sel->type == SEL_SUBEXPRREF && sel->u.param)
1607 sel->u.param->val.nalloc = sel->v.nalloc;
1608 sel->flags &= ~(SEL_ALLOCVAL | SEL_ALLOCDATA);
1611 /* Free the children. */
1612 release_subexpr_memory(sel);
1613 _gmx_selelem_free_chain(sel->child);
1615 /* Free the expression data as it is no longer needed */
1616 _gmx_selelem_free_exprdata(sel);
1617 /* Make the item static */
1619 sel->type = SEL_CONST;
1620 sel->evaluate = NULL;
1621 sel->cdata->evaluate = NULL;
1622 /* Set the group value.
1623 * free_exprdata above frees the cgrp group, so we can just override it. */
1624 if (sel->v.type == GROUP_VALUE)
1626 gmx_ana_index_set(&sel->u.cgrp, sel->v.u.g->isize, sel->v.u.g->index, NULL, 0);
1631 * Evaluates a constant expression during analyze_static().
1633 * \param[in] data Evaluation data.
1634 * \param[in,out] sel Selection to process.
1635 * \param[in] g The evaluation group.
1636 * \returns 0 on success, a non-zero error code on error.
1639 process_const(gmx_sel_evaluate_t *data, t_selelem *sel, gmx_ana_index_t *g)
1644 if (sel->v.type == GROUP_VALUE)
1646 if (sel->cdata->evaluate)
1648 rc = sel->cdata->evaluate(data, sel, g);
1651 /* Other constant expressions do not need evaluation */
1656 * Sets the parameter value pointer for \ref SEL_SUBEXPRREF params.
1658 * \param[in,out] sel Selection to process.
1660 * Copies the value pointer of \p sel to \c sel->u.param if one is present
1661 * and should receive the value from the compiler
1662 * (most parameter values are handled during parsing).
1663 * If \p sel is not of type \ref SEL_SUBEXPRREF, or if \c sel->u.param is NULL,
1664 * the function does nothing.
1665 * Also, if the \c sel->u.param does not have \ref SPAR_VARNUM or
1666 * \ref SPAR_ATOMVAL, the function returns immediately.
1669 store_param_val(t_selelem *sel)
1671 /* Return immediately if there is no parameter. */
1672 if (sel->type != SEL_SUBEXPRREF || !sel->u.param)
1677 /* Or if the value does not need storing. */
1678 if (!(sel->u.param->flags & (SPAR_VARNUM | SPAR_ATOMVAL)))
1683 if (sel->v.type == INT_VALUE || sel->v.type == REAL_VALUE
1684 || sel->v.type == STR_VALUE)
1686 _gmx_selvalue_setstore(&sel->u.param->val, sel->v.u.ptr);
1691 * Handles the initialization of a selection method during analyze_static() pass.
1693 * \param[in,out] sel Selection element to process.
1694 * \param[in] top Topology structure.
1695 * \param[in] isize Size of the evaluation group for the element.
1696 * \returns 0 on success, a non-zero error code on return.
1698 * Calls sel_initfunc() (and possibly sel_outinitfunc()) to initialize the
1700 * If no \ref SPAR_ATOMVAL parameters are present, multiple initialization
1701 * is prevented by using \ref SEL_METHODINIT and \ref SEL_OUTINIT flags.
1704 init_method(t_selelem *sel, t_topology *top, int isize)
1710 /* Find out whether there are any atom-valued parameters */
1715 if (child->flags & SEL_ATOMVAL)
1719 child = child->next;
1722 /* Initialize the method */
1723 if (sel->u.expr.method->init
1724 && (bAtomVal || !(sel->flags & SEL_METHODINIT)))
1726 sel->flags |= SEL_METHODINIT;
1727 rc = sel->u.expr.method->init(top, sel->u.expr.method->nparams,
1728 sel->u.expr.method->param, sel->u.expr.mdata);
1734 if (bAtomVal || !(sel->flags & SEL_OUTINIT))
1736 sel->flags |= SEL_OUTINIT;
1737 if (sel->u.expr.method->outinit)
1739 rc = sel->u.expr.method->outinit(top, &sel->v, sel->u.expr.mdata);
1744 if (sel->v.type != POS_VALUE && sel->v.type != GROUP_VALUE)
1746 alloc_selection_data(sel, isize, TRUE);
1751 alloc_selection_data(sel, isize, TRUE);
1752 if ((sel->flags & SEL_DYNAMIC)
1753 && sel->v.type != GROUP_VALUE && sel->v.type != POS_VALUE)
1757 /* If the method is char-valued, pre-allocate the strings. */
1758 if (sel->u.expr.method->flags & SMETH_CHARVAL)
1762 /* A sanity check */
1763 if (sel->v.type != STR_VALUE)
1765 gmx_bug("internal error");
1768 sel->flags |= SEL_ALLOCDATA;
1769 for (i = 0; i < isize; ++i)
1771 if (sel->v.u.s[i] == NULL)
1773 snew(sel->v.u.s[i], 2);
1778 /* Clear the values for dynamic output to avoid valgrind warnings. */
1779 if ((sel->flags & SEL_DYNAMIC) && sel->v.type == REAL_VALUE)
1783 for (i = 0; i < sel->v.nr; ++i)
1785 sel->v.u.r[i] = 0.0;
1794 * Evaluates the static part of a gmx_boolean expression.
1796 * \param[in] data Evaluation data.
1797 * \param[in,out] sel Boolean selection element whose children should be
1799 * \param[in] g The evaluation group.
1800 * \returns 0 on success, a non-zero error code on error.
1802 * reorder_item_static_children() should have been called.
1805 evaluate_gmx_boolean_static_part(gmx_sel_evaluate_t *data, t_selelem *sel,
1808 t_selelem *child, *next;
1811 /* Find the last static subexpression */
1813 while (child->next && (child->next->cdata->flags & SEL_CDATA_STATIC))
1815 child = child->next;
1817 if (!(child->cdata->flags & SEL_CDATA_STATIC))
1822 /* Evalute the static part if there is more than one expression */
1823 if (child != sel->child)
1827 rc = sel->cdata->evaluate(data, sel, g);
1832 /* Replace the subexpressions with the result */
1833 _gmx_selelem_free_chain(sel->child);
1835 child->type = SEL_CONST;
1836 child->flags = SEL_FLAGSSET | SEL_SINGLEVAL | SEL_ALLOCVAL | SEL_ALLOCDATA;
1837 _gmx_selelem_set_vtype(child, GROUP_VALUE);
1838 child->evaluate = NULL;
1839 _gmx_selvalue_reserve(&child->v, 1);
1840 gmx_ana_index_copy(child->v.u.g, sel->v.u.g, TRUE);
1841 init_item_compilerdata(child);
1842 init_item_minmax_groups(child);
1843 child->cdata->flags &= ~SEL_CDATA_STATICEVAL;
1844 child->cdata->flags |= sel->cdata->flags & SEL_CDATA_STATICEVAL;
1848 else if (child->evaluate)
1850 rc = child->evaluate(data, child, g);
1856 /* Set the evaluation function for the constant element.
1857 * We never need to evaluate the element again during compilation,
1858 * but we may need to evaluate the static part again if the
1859 * expression is not an OR with a static evaluation group.
1860 * If we reach here with a NOT expression, the NOT expression
1861 * is also static, and will be made a constant later, so don't waste
1862 * time copying the group. */
1863 child->evaluate = NULL;
1864 if (sel->u.boolt == BOOL_NOT
1865 || ((sel->cdata->flags & SEL_CDATA_STATICEVAL)
1866 && sel->u.boolt == BOOL_OR))
1868 child->cdata->evaluate = NULL;
1872 child->cdata->evaluate = &_gmx_sel_evaluate_static;
1873 /* The cgrp has only been allocated if it originated from an
1874 * external index group. In that case, we need special handling
1875 * to preserve the name of the group and to not leak memory.
1876 * If cgrp has been set in make_static(), it is not allocated,
1877 * and hence we can overwrite it safely. */
1878 if (child->u.cgrp.nalloc_index > 0)
1880 char *name = child->u.cgrp.name;
1881 gmx_ana_index_copy(&child->u.cgrp, child->v.u.g, FALSE);
1882 gmx_ana_index_squeeze(&child->u.cgrp);
1883 child->u.cgrp.name = name;
1887 gmx_ana_index_copy(&child->u.cgrp, child->v.u.g, TRUE);
1894 * Evaluates the minimum and maximum groups for a gmx_boolean expression.
1896 * \param[in] sel \ref SEL_BOOLEAN element currently being evaluated.
1897 * \param[in] g Group for which \p sel has been evaluated.
1898 * \param[out] gmin Largest subset of the possible values of \p sel.
1899 * \param[out] gmax Smallest superset of the possible values of \p sel.
1901 * This is a helper function for analyze_static() that is called for
1902 * dynamic \ref SEL_BOOLEAN elements after they have been evaluated.
1903 * It uses the minimum and maximum groups of the children to calculate
1904 * the minimum and maximum groups for \p sel, and also updates the static
1905 * part of \p sel (which is in the first child) if the children give
1908 * This function may allocate some extra memory for \p gmin and \p gmax,
1909 * but as these groups are freed at the end of analyze_static() (which is
1910 * reached shortly after this function returns), this should not be a major
1914 evaluate_gmx_boolean_minmax_grps(t_selelem *sel, gmx_ana_index_t *g,
1915 gmx_ana_index_t *gmin, gmx_ana_index_t *gmax)
1919 switch (sel->u.boolt)
1922 gmx_ana_index_reserve(gmin, g->isize);
1923 gmx_ana_index_reserve(gmax, g->isize);
1924 gmx_ana_index_difference(gmax, g, sel->child->cdata->gmin);
1925 gmx_ana_index_difference(gmin, g, sel->child->cdata->gmax);
1929 gmx_ana_index_copy(gmin, sel->child->cdata->gmin, TRUE);
1930 gmx_ana_index_copy(gmax, sel->child->cdata->gmax, TRUE);
1931 child = sel->child->next;
1932 while (child && gmax->isize > 0)
1934 gmx_ana_index_intersection(gmin, gmin, child->cdata->gmin);
1935 gmx_ana_index_intersection(gmax, gmax, child->cdata->gmax);
1936 child = child->next;
1938 /* Update the static part if other expressions limit it */
1939 if ((sel->child->cdata->flags & SEL_CDATA_STATIC)
1940 && sel->child->v.u.g->isize > gmax->isize)
1942 gmx_ana_index_copy(sel->child->v.u.g, gmax, FALSE);
1943 gmx_ana_index_squeeze(sel->child->v.u.g);
1944 if (sel->child->u.cgrp.isize > 0)
1946 gmx_ana_index_copy(&sel->child->u.cgrp, gmax, FALSE);
1947 gmx_ana_index_squeeze(&sel->child->u.cgrp);
1953 /* We can assume here that the gmin of children do not overlap
1954 * because of the way _gmx_sel_evaluate_or() works. */
1955 gmx_ana_index_reserve(gmin, g->isize);
1956 gmx_ana_index_reserve(gmax, g->isize);
1957 gmx_ana_index_copy(gmin, sel->child->cdata->gmin, FALSE);
1958 gmx_ana_index_copy(gmax, sel->child->cdata->gmax, FALSE);
1959 child = sel->child->next;
1960 while (child && gmin->isize < g->isize)
1962 gmx_ana_index_merge(gmin, gmin, child->cdata->gmin);
1963 gmx_ana_index_union(gmax, gmax, child->cdata->gmax);
1964 child = child->next;
1966 /* Update the static part if other expressions have static parts
1967 * that are not included. */
1968 if ((sel->child->cdata->flags & SEL_CDATA_STATIC)
1969 && sel->child->v.u.g->isize < gmin->isize)
1971 gmx_ana_index_reserve(sel->child->v.u.g, gmin->isize);
1972 gmx_ana_index_copy(sel->child->v.u.g, gmin, FALSE);
1973 if (sel->child->u.cgrp.nalloc_index > 0)
1975 /* Keep the name as in evaluate_boolean_static_part(). */
1976 char *name = sel->child->u.cgrp.name;
1977 gmx_ana_index_reserve(&sel->child->u.cgrp, gmin->isize);
1978 gmx_ana_index_copy(&sel->child->u.cgrp, gmin, FALSE);
1979 sel->child->u.cgrp.name = name;
1983 sel->child->u.cgrp.isize = sel->child->v.u.g->isize;
1988 case BOOL_XOR: /* Should not be reached */
1989 gmx_impl("xor expressions not implemented");
1995 * Evaluates the static parts of \p sel and analyzes the structure.
1997 * \param[in] data Evaluation data.
1998 * \param[in,out] sel Selection currently being evaluated.
1999 * \param[in] g Group for which \p sel should be evaluated.
2000 * \returns 0 on success, a non-zero error code on error.
2002 * This function is used as the replacement for the \c t_selelem::evaluate
2004 * It does the single most complex task in the compiler: after all elements
2005 * have been processed, the \p gmin and \p gmax fields of \p t_compiler_data
2006 * have been properly initialized, enough memory has been allocated for
2007 * storing the value of each expression, and the static parts of the
2008 * expressions have been evaluated.
2009 * The above is exactly true only for elements other than subexpressions:
2010 * another pass is required for subexpressions that are referred to more than
2011 * once and whose evaluation group is not known in advance.
2014 analyze_static(gmx_sel_evaluate_t *data, t_selelem *sel, gmx_ana_index_t *g)
2016 t_selelem *child, *next;
2020 if (sel->type != SEL_ROOT && g)
2022 alloc_selection_data(sel, g->isize, FALSE);
2025 bDoMinMax = (sel->cdata->flags & SEL_CDATA_MINMAXALLOC);
2026 if (sel->type != SEL_SUBEXPR && bDoMinMax)
2028 gmx_ana_index_deinit(sel->cdata->gmin);
2029 gmx_ana_index_deinit(sel->cdata->gmax);
2032 /* TODO: This switch is awfully long... */
2037 rc = process_const(data, sel, g);
2040 case SEL_EXPRESSION:
2043 rc = _gmx_sel_evaluate_method_params(data, sel, g);
2048 rc = init_method(sel, data->top, g->isize);
2053 if (!(sel->flags & SEL_DYNAMIC))
2055 rc = sel->cdata->evaluate(data, sel, g);
2056 if (rc == 0 && (sel->cdata->flags & SEL_CDATA_STATIC))
2063 /* Modifiers need to be evaluated even though they process
2064 * positions to get the modified output groups from the
2065 * maximum possible selections. */
2066 if (sel->type == SEL_MODIFIER)
2068 rc = sel->cdata->evaluate(data, sel, g);
2072 gmx_ana_index_copy(sel->cdata->gmax, g, TRUE);
2078 if (!(sel->flags & SEL_DYNAMIC))
2080 rc = sel->cdata->evaluate(data, sel, g);
2081 if (rc == 0 && (sel->cdata->flags & SEL_CDATA_STATIC))
2088 /* Evalute the static part if there is more than one expression */
2089 rc = evaluate_gmx_boolean_static_part(data, sel, g);
2095 /* Evaluate the selection.
2096 * If the type is gmx_boolean, we must explicitly handle the
2097 * static part evaluated in evaluate_gmx_boolean_static_part()
2098 * here because g may be larger. */
2099 if (sel->u.boolt == BOOL_AND && sel->child->type == SEL_CONST)
2101 rc = sel->cdata->evaluate(data, sel, sel->child->v.u.g);
2105 rc = sel->cdata->evaluate(data, sel, g);
2112 /* Evaluate minimal and maximal selections */
2113 evaluate_gmx_boolean_minmax_grps(sel, g, sel->cdata->gmin,
2118 case SEL_ARITHMETIC:
2119 rc = sel->cdata->evaluate(data, sel, g);
2124 if (!(sel->flags & SEL_DYNAMIC))
2126 if (sel->cdata->flags & SEL_CDATA_STATIC)
2133 gmx_ana_index_copy(sel->cdata->gmax, g, TRUE);
2138 rc = sel->cdata->evaluate(data, sel, g);
2142 if (sel->cdata->flags & (SEL_CDATA_SIMPLESUBEXPR | SEL_CDATA_FULLEVAL))
2144 rc = sel->cdata->evaluate(data, sel, g);
2145 _gmx_selvalue_setstore(&sel->v, sel->child->v.u.ptr);
2147 else if (sel->u.cgrp.isize == 0)
2150 gmx_ana_index_reserve(&sel->u.cgrp, g->isize);
2151 rc = sel->cdata->evaluate(data, sel, g);
2154 gmx_ana_index_copy(sel->cdata->gmin, sel->child->cdata->gmin, TRUE);
2155 gmx_ana_index_copy(sel->cdata->gmax, sel->child->cdata->gmax, TRUE);
2160 int isize = gmx_ana_index_difference_size(g, &sel->u.cgrp);
2163 isize += sel->u.cgrp.isize;
2164 gmx_ana_index_reserve(&sel->u.cgrp, isize);
2165 alloc_selection_data(sel, isize, FALSE);
2167 rc = sel->cdata->evaluate(data, sel, g);
2168 if (isize > 0 && bDoMinMax)
2170 gmx_ana_index_reserve(sel->cdata->gmin,
2171 sel->cdata->gmin->isize
2172 + sel->child->cdata->gmin->isize);
2173 gmx_ana_index_reserve(sel->cdata->gmax,
2174 sel->cdata->gmax->isize
2175 + sel->child->cdata->gmax->isize);
2176 gmx_ana_index_merge(sel->cdata->gmin, sel->cdata->gmin,
2177 sel->child->cdata->gmin);
2178 gmx_ana_index_merge(sel->cdata->gmax, sel->cdata->gmax,
2179 sel->child->cdata->gmax);
2184 case SEL_SUBEXPRREF:
2185 if (!g && !(sel->cdata->flags & SEL_CDATA_SIMPLESUBEXPR))
2187 /* The subexpression should have been evaluated if g is NULL
2188 * (i.e., this is a method parameter or a direct value of a
2190 alloc_selection_data(sel, sel->child->cdata->gmax->isize, TRUE);
2192 rc = sel->cdata->evaluate(data, sel, g);
2197 if ((sel->cdata->flags & SEL_CDATA_SIMPLESUBEXPR)
2198 && (sel->child->child->flags & SEL_ALLOCVAL))
2200 _gmx_selvalue_setstore(&sel->v, sel->child->child->v.u.ptr);
2202 /* Store the parameter value if required */
2203 store_param_val(sel);
2204 if (!(sel->flags & SEL_DYNAMIC))
2206 if (sel->cdata->flags & SEL_CDATA_STATIC)
2213 if ((sel->cdata->flags & SEL_CDATA_SIMPLESUBEXPR) || !g)
2215 gmx_ana_index_copy(sel->cdata->gmin, sel->child->cdata->gmin, TRUE);
2216 gmx_ana_index_copy(sel->cdata->gmax, sel->child->cdata->gmax, TRUE);
2220 gmx_ana_index_reserve(sel->cdata->gmin,
2221 min(g->isize, sel->child->cdata->gmin->isize));
2222 gmx_ana_index_reserve(sel->cdata->gmax,
2223 min(g->isize, sel->child->cdata->gmax->isize));
2224 gmx_ana_index_intersection(sel->cdata->gmin,
2225 sel->child->cdata->gmin, g);
2226 gmx_ana_index_intersection(sel->cdata->gmax,
2227 sel->child->cdata->gmax, g);
2232 /* Exit if there was some problem */
2238 /* Update the minimal and maximal evaluation groups */
2241 gmx_ana_index_squeeze(sel->cdata->gmin);
2242 gmx_ana_index_squeeze(sel->cdata->gmax);
2243 sfree(sel->cdata->gmin->name);
2244 sfree(sel->cdata->gmax->name);
2245 sel->cdata->gmin->name = NULL;
2246 sel->cdata->gmax->name = NULL;
2249 /* Replace the result of the evaluation */
2250 /* This is not necessary for subexpressions or for gmx_boolean negations
2251 * because the evaluation function already has done it properly. */
2252 if (sel->v.type == GROUP_VALUE && (sel->flags & SEL_DYNAMIC)
2253 && sel->type != SEL_SUBEXPR
2254 && !(sel->type == SEL_BOOLEAN && sel->u.boolt == BOOL_NOT))
2256 if (sel->cdata->flags & SEL_CDATA_EVALMAX)
2258 gmx_ana_index_copy(sel->v.u.g, sel->cdata->gmax, FALSE);
2262 gmx_ana_index_copy(sel->v.u.g, sel->cdata->gmin, FALSE);
2270 /********************************************************************
2271 * EVALUATION GROUP INITIALIZATION
2272 ********************************************************************/
2275 * Initializes the evaluation group for a \ref SEL_ROOT element.
2277 * \param root Root element to initialize.
2278 * \param[in] gall Group of all atoms.
2280 * Checks whether it is necessary to evaluate anything through the root
2281 * element, and either clears the evaluation function or initializes the
2285 init_root_item(t_selelem *root, gmx_ana_index_t *gall)
2291 /* Subexpressions with non-static evaluation group should not be
2292 * evaluated by the root, and neither should be single-reference
2293 * subexpressions that don't evaluate for all atoms. */
2294 if (expr->type == SEL_SUBEXPR
2295 && (!(root->child->cdata->flags & SEL_CDATA_STATICEVAL)
2296 || ((root->child->cdata->flags & SEL_CDATA_SIMPLESUBEXPR)
2297 && !(root->child->cdata->flags & SEL_CDATA_FULLEVAL))))
2299 root->evaluate = NULL;
2302 root->cdata->evaluate = NULL;
2306 /* Set the evaluation group */
2307 name = root->u.cgrp.name;
2310 /* Non-atom-valued non-group expressions don't care about the group, so
2311 * don't allocate any memory for it. */
2312 if ((expr->flags & SEL_VARNUMVAL)
2313 || ((expr->flags & SEL_SINGLEVAL) && expr->v.type != GROUP_VALUE))
2315 gmx_ana_index_set(&root->u.cgrp, -1, NULL, NULL, 0);
2317 else if (expr->cdata->gmax->isize == gall->isize)
2319 /* Save some memory by only referring to the global group. */
2320 gmx_ana_index_set(&root->u.cgrp, gall->isize, gall->index, NULL, 0);
2324 gmx_ana_index_copy(&root->u.cgrp, expr->cdata->gmax, TRUE);
2326 /* For selections, store the maximum group for
2327 * gmx_ana_selcollection_evaluate_fin() as the value of the root
2328 * element (unused otherwise). */
2329 if (expr->type != SEL_SUBEXPR && expr->v.u.p->g)
2331 t_selelem *child = expr;
2333 /* TODO: This code is copied from parsetree.c; it would be better
2334 * to have this hardcoded only in one place. */
2335 while (child->type == SEL_MODIFIER)
2337 child = child->child;
2338 if (child->type == SEL_SUBEXPRREF)
2340 child = child->child->child;
2343 if (child->type == SEL_SUBEXPRREF)
2345 child = child->child->child;
2347 if (child->child->flags & SEL_DYNAMIC)
2349 _gmx_selelem_set_vtype(root, GROUP_VALUE);
2350 root->flags |= (SEL_ALLOCVAL | SEL_ALLOCDATA);
2351 _gmx_selvalue_reserve(&root->v, 1);
2352 gmx_ana_index_copy(root->v.u.g, expr->v.u.p->g, TRUE);
2358 gmx_ana_index_clear(&root->u.cgrp);
2360 root->u.cgrp.name = name;
2364 /********************************************************************
2365 * FINAL SUBEXPRESSION OPTIMIZATION
2366 ********************************************************************/
2369 * Optimizes subexpression evaluation.
2371 * \param sel Root of the selection subtree to process.
2373 * Optimizes away some unnecessary evaluation of subexpressions that are only
2377 postprocess_item_subexpressions(t_selelem *sel)
2379 assert(!(sel->child == NULL &&
2380 (sel->type == SEL_SUBEXPRREF || sel->type == SEL_SUBEXPR)));
2382 /* Process children. */
2383 if (sel->type != SEL_SUBEXPRREF)
2390 postprocess_item_subexpressions(child);
2391 child = child->next;
2395 /* Replace the evaluation function of statically evaluated subexpressions
2396 * for which the static group was not known in advance. */
2397 if (sel->type == SEL_SUBEXPR && sel->refcount > 2
2398 && (sel->cdata->flags & SEL_CDATA_STATICEVAL)
2399 && !(sel->cdata->flags & SEL_CDATA_FULLEVAL))
2403 /* We need to free memory allocated for the group, because it is no
2404 * longer needed (and would be lost on next call to the evaluation
2405 * function). But we need to preserve the name. */
2406 name = sel->u.cgrp.name;
2407 gmx_ana_index_deinit(&sel->u.cgrp);
2408 sel->u.cgrp.name = name;
2410 sel->evaluate = &_gmx_sel_evaluate_subexpr_staticeval;
2411 sel->cdata->evaluate = sel->evaluate;
2413 _gmx_selelem_free_values(sel->child);
2414 sel->child->mempool = NULL;
2415 _gmx_selvalue_setstore(&sel->child->v, sel->v.u.ptr);
2416 sel->child->flags &= ~(SEL_ALLOCVAL | SEL_ALLOCDATA);
2419 /* Adjust memory allocation flags for subexpressions that are used only
2420 * once. This is not strictly necessary, but we do it to have the memory
2421 * managed consistently for all types of subexpressions. */
2422 if (sel->type == SEL_SUBEXPRREF
2423 && (sel->cdata->flags & SEL_CDATA_SIMPLESUBEXPR))
2425 if (sel->child->child->flags & SEL_ALLOCVAL)
2427 sel->flags |= SEL_ALLOCVAL;
2428 sel->flags |= (sel->child->child->flags & SEL_ALLOCDATA);
2429 sel->v.nalloc = sel->child->child->v.nalloc;
2430 sel->child->child->flags &= ~(SEL_ALLOCVAL | SEL_ALLOCDATA);
2431 sel->child->child->v.nalloc = -1;
2435 /* Do the same for subexpressions that are evaluated at once for all atoms. */
2436 if (sel->type == SEL_SUBEXPR
2437 && !(sel->cdata->flags & SEL_CDATA_SIMPLESUBEXPR)
2438 && (sel->cdata->flags & SEL_CDATA_FULLEVAL))
2440 sel->flags |= SEL_ALLOCVAL;
2441 sel->flags |= (sel->child->flags & SEL_ALLOCDATA);
2442 sel->v.nalloc = sel->child->v.nalloc;
2443 sel->child->flags &= ~(SEL_ALLOCVAL | SEL_ALLOCDATA);
2444 sel->child->v.nalloc = -1;
2449 /********************************************************************
2450 * COM CALCULATION INITIALIZATION
2451 ********************************************************************/
2454 * Initializes COM/COG calculation for method expressions that require it.
2456 * \param sel Selection subtree to process.
2457 * \param[in,out] pcc Position calculation collection to use.
2458 * \param[in] type Default position calculation type.
2459 * \param[in] flags Flags for default position calculation.
2460 * \returns 0 on success, a non-zero error code on error.
2462 * Searches recursively through the selection tree for dynamic
2463 * \ref SEL_EXPRESSION elements that define the \c gmx_ana_selmethod_t::pupdate
2465 * For each such element found, position calculation is initialized
2466 * for the maximal evaluation group.
2467 * The type of the calculation is determined by \p type and \p flags.
2468 * No calculation is initialized if \p type equals \ref POS_ATOM and
2469 * the method also defines the \c gmx_ana_selmethod_t::update method.
2472 init_item_comg(t_selelem *sel, gmx_ana_poscalc_coll_t *pcc,
2473 e_poscalc_t type, int flags)
2478 /* Initialize COM calculation for dynamic selections now that we know the maximal evaluation group */
2479 if (sel->type == SEL_EXPRESSION && sel->u.expr.method
2480 && sel->u.expr.method->pupdate)
2482 if (!sel->u.expr.method->update || type != POS_ATOM)
2484 /* Create a default calculation if one does not yet exist */
2487 if (!(sel->cdata->flags & SEL_CDATA_STATICEVAL))
2489 cflags |= POS_DYNAMIC;
2491 if (!sel->u.expr.pc)
2494 rc = gmx_ana_poscalc_create(&sel->u.expr.pc, pcc, type, cflags);
2502 gmx_ana_poscalc_set_flags(sel->u.expr.pc, cflags);
2504 gmx_ana_poscalc_set_maxindex(sel->u.expr.pc, sel->cdata->gmax);
2505 snew(sel->u.expr.pos, 1);
2506 gmx_ana_poscalc_init_pos(sel->u.expr.pc, sel->u.expr.pos);
2510 /* Call recursively for all children unless the children have already been processed */
2511 if (sel->type != SEL_SUBEXPRREF)
2516 rc = init_item_comg(child, pcc, type, flags);
2521 child = child->next;
2528 /********************************************************************
2529 * COMPILER DATA FREEING
2530 ********************************************************************/
2533 * Frees the allocated compiler data recursively.
2535 * \param sel Root of the selection subtree to process.
2537 * Frees the data allocated for the compilation process.
2540 free_item_compilerdata(t_selelem *sel)
2544 /* Free compilation data */
2545 _gmx_selelem_free_compiler_data(sel);
2547 /* Call recursively for all children unless the children have already been processed */
2548 if (sel->type != SEL_SUBEXPRREF)
2553 free_item_compilerdata(child);
2554 child = child->next;
2560 /********************************************************************
2561 * MASS AND CHARGE CALCULATION
2562 ********************************************************************/
2565 * Initializes total masses and charges for selections.
2567 * \param[in] top Topology information.
2568 * \param[in] ngrps Number of elements in the \p sel array.
2569 * \param[in,out] sel Array of selections to update.
2570 * \param[in] bMaskOnly TRUE if the positions will always be calculated
2571 * for all atoms, i.e., the masses/charges do not change.
2574 calculate_mass_charge(t_topology *top, int ngrps, gmx_ana_selection_t *sel[],
2579 for (g = 0; g < ngrps; ++g)
2581 sel[g]->g = sel[g]->p.g;
2582 snew(sel[g]->orgm, sel[g]->p.nr);
2583 snew(sel[g]->orgq, sel[g]->p.nr);
2584 for (b = 0; b < sel[g]->p.nr; ++b)
2586 sel[g]->orgq[b] = 0;
2589 sel[g]->orgm[b] = 0;
2590 for (i = sel[g]->p.m.mapb.index[b]; i < sel[g]->p.m.mapb.index[b+1]; ++i)
2592 sel[g]->orgm[b] += top->atoms.atom[sel[g]->g->index[i]].m;
2593 sel[g]->orgq[b] += top->atoms.atom[sel[g]->g->index[i]].q;
2598 sel[g]->orgm[b] = 1;
2601 if (sel[g]->bDynamic && !bMaskOnly)
2603 snew(sel[g]->m, sel[g]->p.nr);
2604 snew(sel[g]->q, sel[g]->p.nr);
2605 for (b = 0; b < sel[g]->p.nr; ++b)
2607 sel[g]->m[b] = sel[g]->orgm[b];
2608 sel[g]->q[b] = sel[g]->orgq[b];
2613 sel[g]->m = sel[g]->orgm;
2614 sel[g]->q = sel[g]->orgq;
2620 /********************************************************************
2621 * MAIN COMPILATION FUNCTION
2622 ********************************************************************/
2625 * \param[in,out] sc Selection collection to debug.
2626 * \param[in] bDebug If TRUE, later call to gmx_ana_selcollection_compile()
2627 * will print out intermediate selection trees.
2630 gmx_ana_selcollection_set_compile_debug(gmx_ana_selcollection_t *sc, gmx_bool bDebug)
2632 sc->bDebugCompile = bDebug;
2636 * \param[in,out] sc Selection collection to be compiled.
2637 * \returns 0 on successful compilation, a non-zero error code on error.
2639 * Before compilation, the selection collection should have been initialized
2640 * with gmx_ana_selcollection_parse_*().
2641 * The compiled selection collection can be passed to
2642 * gmx_ana_selcollection_evaluate() to evaluate the selection for a frame.
2643 * If an error occurs, \p sc is cleared.
2645 * The covered fraction information in \p sc is initialized to
2649 gmx_ana_selcollection_compile(gmx_ana_selcollection_t *sc)
2651 gmx_sel_evaluate_t evaldata;
2657 rc = _gmx_sel_mempool_create(&sc->mempool);
2662 _gmx_sel_evaluate_init(&evaldata, sc->mempool, &sc->gall,
2663 sc->top, NULL, NULL);
2665 /* Clear the symbol table because it is not possible to parse anything
2666 * after compilation, and variable references in the symbol table can
2667 * also mess up the compilation and/or become invalid.
2669 _gmx_selcollection_clear_symtab(sc);
2671 /* Remove any unused variables. */
2672 sc->root = remove_unused_subexpressions(sc->root);
2673 /* Extract subexpressions into separate roots */
2674 sc->root = extract_subexpressions(sc->root);
2676 /* Initialize the evaluation callbacks and process the tree structure
2677 * to conform to the expectations of the callback functions. */
2678 /* Also, initialize and allocate the compiler data structure */
2682 /* Process gmx_boolean and arithmetic expressions. */
2683 optimize_gmx_boolean_expressions(item);
2684 reorder_gmx_boolean_static_children(item);
2685 if (!optimize_arithmetic_expressions(item))
2687 /* FIXME: Clean up the collection */
2690 /* Initialize evaluation function. */
2691 if (!init_item_evalfunc(item))
2693 /* FIXME: Clean up the collection */
2696 setup_memory_pooling(item, sc->mempool);
2697 /* Initialize the compiler data */
2698 init_item_compilerdata(item);
2699 init_item_staticeval(item);
2702 /* Initialize subexpression flags and evaluation output.
2703 * Requires compiler flags for the full tree. */
2707 init_item_subexpr_flags(item);
2708 init_item_evaloutput(item);
2711 /* Initialize minimum/maximum index groups.
2712 * Requires evaluation output for the full tree. */
2716 init_item_minmax_groups(item);
2719 /* Initialize the evaluation index groups */
2720 initialize_evalgrps(sc);
2722 if (sc->bDebugCompile)
2724 fprintf(stderr, "\nTree after initial compiler processing:\n");
2725 gmx_ana_selcollection_print_tree(stderr, sc, FALSE);
2728 /* Evaluate all static parts of the selection and analyze the tree
2729 * to allocate enough memory to store the value of each dynamic subtree. */
2733 if (item->child->cdata->flags & SEL_CDATA_COMMONSUBEXPR)
2735 mark_subexpr_dynamic(item->child, TRUE);
2737 set_evaluation_function(item, &analyze_static);
2738 rc = item->evaluate(&evaldata, item, NULL);
2741 /* FIXME: Clean up the collection */
2747 /* At this point, static subexpressions no longer have references to them,
2748 * so they can be removed. */
2749 sc->root = remove_unused_subexpressions(sc->root);
2751 if (sc->bDebugCompile)
2753 fprintf(stderr, "\nTree after first analysis pass:\n");
2754 gmx_ana_selcollection_print_tree(stderr, sc, FALSE);
2757 /* Do a second pass to evaluate static parts of common subexpressions */
2761 if (item->child->cdata->flags & SEL_CDATA_COMMONSUBEXPR)
2763 gmx_bool bMinMax = item->child->cdata->flags & SEL_CDATA_MINMAXALLOC;
2765 mark_subexpr_dynamic(item->child, FALSE);
2766 item->child->u.cgrp.isize = 0;
2767 /* We won't clear item->child->v.u.g here, because it may
2768 * be static, and hence actually point to item->child->cdata->gmax,
2769 * which is used below. We could also check whether this is the
2770 * case and only clear the group otherwise, but because the value
2771 * is actually overwritten immediately in the evaluate call, we
2772 * won't, because similar problems may arise if gmax handling ever
2773 * changes and the check were not updated.
2774 * For the same reason, we clear the min/max flag so that the
2775 * evaluation group doesn't get messed up. */
2776 set_evaluation_function(item, &analyze_static);
2777 item->child->cdata->flags &= ~SEL_CDATA_MINMAXALLOC;
2778 rc = item->evaluate(&evaldata, item->child, item->child->cdata->gmax);
2781 item->child->cdata->flags |= SEL_CDATA_MINMAXALLOC;
2785 /* FIXME: Clean up the collection */
2792 /* We need a yet another pass of subexpression removal to remove static
2793 * subexpressions referred to by common dynamic subexpressions. */
2794 sc->root = remove_unused_subexpressions(sc->root);
2796 if (sc->bDebugCompile)
2798 fprintf(stderr, "\nTree after second analysis pass:\n");
2799 gmx_ana_selcollection_print_tree(stderr, sc, FALSE);
2802 /* Initialize evaluation groups, position calculations for methods, perform
2803 * some final optimization, and free the memory allocated for the
2805 /* By default, use whole residues/molecules. */
2806 flags = POS_COMPLWHOLE;
2807 rc = gmx_ana_poscalc_type_from_enum(sc->rpost, &post, &flags);
2810 gmx_bug("invalid default reference position type");
2811 /* FIXME: Clean up the collection */
2817 init_root_item(item, &sc->gall);
2818 postprocess_item_subexpressions(item);
2819 rc = init_item_comg(item, sc->pcc, post, flags);
2822 /* FIXME: Clean up the collection */
2825 free_item_compilerdata(item);
2829 /* Allocate memory for the evaluation memory pool. */
2830 rc = _gmx_sel_mempool_reserve(sc->mempool, 0);
2836 /* Finish up by calculating total masses and charges. */
2837 calculate_mass_charge(sc->top, sc->nr, sc->sel, sc->bMaskOnly);