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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66 * been replaced by the result of the evaluation.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.
270 #include <indexutil.h>
272 #include <selection.h>
273 #include <selmethod.h>
275 #include "evaluate.h"
276 #include "keywords.h"
278 #include "selcollection.h"
287 * Whether a subexpression needs to evaluated for all atoms.
289 * This flag is set for \ref SEL_SUBEXPR elements that are used to
290 * evaluate non-atom-valued selection method parameters, as well as
291 * those that are used directly as values of selections.
293 SEL_CDATA_FULLEVAL = 1,
295 * Whether the whole subexpression should be treated as static.
297 * This flag is always FALSE if \ref SEL_DYNAMIC is set for the element,
298 * but it is also FALSE for static elements within common subexpressions.
300 SEL_CDATA_STATIC = 2,
301 /** Whether the subexpression will always be evaluated in the same group. */
302 SEL_CDATA_STATICEVAL = 4,
303 /** Whether the compiler evaluation routine should return the maximal selection. */
304 SEL_CDATA_EVALMAX = 8,
305 /** Whether memory has been allocated for \p gmin and \p gmax. */
306 SEL_CDATA_MINMAXALLOC = 16,
307 /** Whether subexpressions use simple pass evaluation functions. */
308 SEL_CDATA_SIMPLESUBEXPR = 32,
309 /** Whether this expressions is a part of a common subexpression. */
310 SEL_CDATA_COMMONSUBEXPR = 64
314 * Internal data structure used by the compiler.
316 typedef struct t_compiler_data
318 /** The real evaluation method. */
319 sel_evalfunc evaluate;
320 /** Flags for specifying how to treat this element during compilation. */
322 /** Smallest selection that can be selected by the subexpression. */
323 gmx_ana_index_t *gmin;
324 /** Largest selection that can be selected by the subexpression. */
325 gmx_ana_index_t *gmax;
329 /********************************************************************
330 * COMPILER UTILITY FUNCTIONS
331 ********************************************************************/
334 print_group_info(FILE *fp, const char *name, t_selelem *sel, gmx_ana_index_t *g)
336 fprintf(fp, " %s=", name);
339 fprintf(fp, "(null)");
341 else if (sel->cdata->flags & SEL_CDATA_MINMAXALLOC)
343 fprintf(fp, "(%d atoms, %p)", g->isize, (void*)g);
345 else if (sel->v.type == GROUP_VALUE && g == sel->v.u.g)
347 fprintf(fp, "(static, %p)", (void*)g);
351 fprintf(fp, "%p", (void*)g);
356 * \param[in] fp File handle to receive the output.
357 * \param[in] sel Selection element to print.
358 * \param[in] level Indentation level, starting from zero.
361 _gmx_selelem_print_compiler_info(FILE *fp, t_selelem *sel, int level)
367 fprintf(fp, "%*c cdata: flg=", level*2+1, ' ');
368 if (sel->cdata->flags & SEL_CDATA_FULLEVAL)
372 if (!(sel->cdata->flags & SEL_CDATA_STATIC))
376 if (sel->cdata->flags & SEL_CDATA_STATICEVAL)
380 if (sel->cdata->flags & SEL_CDATA_EVALMAX)
384 if (sel->cdata->flags & SEL_CDATA_MINMAXALLOC)
388 if (sel->cdata->flags & SEL_CDATA_SIMPLESUBEXPR)
392 if (sel->cdata->flags & SEL_CDATA_COMMONSUBEXPR)
396 if (!sel->cdata->flags)
400 fprintf(fp, " eval=");
401 _gmx_sel_print_evalfunc_name(fp, sel->cdata->evaluate);
402 print_group_info(fp, "gmin", sel, sel->cdata->gmin);
403 print_group_info(fp, "gmax", sel, sel->cdata->gmax);
408 * \param sel Selection to free.
410 * This function only frees the data for the given selection, not its children.
411 * It is safe to call the function when compiler data has not been allocated
412 * or has already been freed; in such a case, nothing is done.
415 _gmx_selelem_free_compiler_data(t_selelem *sel)
419 sel->evaluate = sel->cdata->evaluate;
420 if (sel->cdata->flags & SEL_CDATA_MINMAXALLOC)
422 sel->cdata->gmin->name = NULL;
423 sel->cdata->gmax->name = NULL;
424 gmx_ana_index_deinit(sel->cdata->gmin);
425 gmx_ana_index_deinit(sel->cdata->gmax);
426 sfree(sel->cdata->gmin);
427 sfree(sel->cdata->gmax);
435 * Allocates memory for storing the evaluated value of a selection element.
437 * \param sel Selection element to initialize
438 * \param[in] isize Maximum evaluation group size.
439 * \param[in] bChildEval TRUE if children have already been processed.
440 * \returns TRUE if the memory was allocated, FALSE if children need to
441 * be processed first.
443 * If called more than once, memory is (re)allocated to ensure that the
444 * maximum of the \p isize values can be stored.
447 alloc_selection_data(t_selelem *sel, int isize, gmx_bool bChildEval)
455 /* Find out the number of elements to allocate */
456 if (sel->flags & SEL_SINGLEVAL)
460 else if (sel->flags & SEL_ATOMVAL)
464 else /* sel->flags should contain SEL_VARNUMVAL */
472 child = (sel->type == SEL_SUBEXPRREF ? sel->child : sel);
473 if (child->type == SEL_SUBEXPR)
475 child = child->child;
477 nalloc = (sel->v.type == POS_VALUE) ? child->v.u.p->nr : child->v.nr;
479 /* For positions, we actually want to allocate just a single structure
480 * for nalloc positions. */
481 if (sel->v.type == POS_VALUE)
486 /* Allocate memory for sel->v.u if needed */
487 if (sel->flags & SEL_ALLOCVAL)
489 _gmx_selvalue_reserve(&sel->v, nalloc);
491 /* Reserve memory inside group and position structures if
492 * SEL_ALLOCDATA is set. */
493 if (sel->flags & SEL_ALLOCDATA)
495 if (sel->v.type == GROUP_VALUE)
497 gmx_ana_index_reserve(sel->v.u.g, isize);
499 else if (sel->v.type == POS_VALUE)
501 gmx_ana_pos_reserve(sel->v.u.p, isize, 0);
508 * Replace the evaluation function of each element in the subtree.
510 * \param sel Root of the selection subtree to process.
511 * \param[in] eval The new evaluation function.
514 set_evaluation_function(t_selelem *sel, sel_evalfunc eval)
516 sel->evaluate = eval;
517 if (sel->type != SEL_SUBEXPRREF)
519 t_selelem *child = sel->child;
522 set_evaluation_function(child, eval);
529 /********************************************************************
530 * SUBEXPRESSION PROCESSING
531 ********************************************************************/
534 * Reverses the chain of selection elements starting at \p root.
536 * \param root First selection in the whole selection chain.
537 * \returns The new first element for the chain.
540 reverse_selelem_chain(t_selelem *root)
559 * Removes subexpressions that don't have any references.
561 * \param root First selection in the whole selection chain.
562 * \returns The new first element for the chain.
564 * The elements are processed in reverse order to correctly detect
565 * subexpressions only referred to by other subexpressions.
568 remove_unused_subexpressions(t_selelem *root)
574 root = reverse_selelem_chain(root);
575 while (root->child->type == SEL_SUBEXPR && root->child->refcount == 1)
578 _gmx_selelem_free(root);
586 if (item->child->type == SEL_SUBEXPR && item->child->refcount == 1)
589 _gmx_selelem_free(item);
597 return reverse_selelem_chain(root);
601 * Creates a name with a running number for a subexpression.
603 * \param[in,out] sel The subexpression to be named.
604 * \param[in] i Running number for the subexpression.
606 * The name of the selection becomes "SubExpr N", where N is \p i;
607 * Memory is allocated for the name and the name is stored both in
608 * \c t_selelem::name and \c t_selelem::u::cgrp::name; the latter
609 * is freed by _gmx_selelem_free().
612 create_subexpression_name(t_selelem *sel, int i)
617 len = 8 + (int)log10(abs(i)) + 3;
619 /* FIXME: snprintf used to be used here for extra safety, but this
620 * requires extra checking on Windows since it only provides a
621 * non-C99-conforming implementation as _snprintf()... */
622 ret = sprintf(name, "SubExpr %d", i);
623 if (ret < 0 || ret > len)
629 sel->u.cgrp.name = name;
633 * Processes and extracts subexpressions from a given selection subtree.
635 * \param sel Root of the subtree to process.
636 * \param subexprn Pointer to a subexpression counter.
637 * \returns Pointer to a chain of subselections, or NULL if none were found.
639 * This function finds recursively all \ref SEL_SUBEXPRREF elements below
640 * the given root element and ensures that their children are within
641 * \ref SEL_SUBEXPR elements. It also creates a chain of \ref SEL_ROOT elements
642 * that contain the subexpression as their children and returns the first
643 * of these root elements.
646 extract_item_subselections(t_selelem *sel, int *subexprn)
652 root = subexpr = NULL;
658 root = subexpr = extract_item_subselections(child, subexprn);
662 subexpr->next = extract_item_subselections(child, subexprn);
664 while (subexpr && subexpr->next)
666 subexpr = subexpr->next;
668 /* The latter check excludes variable references.
669 * It also excludes subexpression elements that have already been
670 * processed, because they are given a name when they are first
672 * TODO: There should be a more robust mechanism (probably a dedicated
673 * flag) for detecting parser-generated subexpressions than relying on
674 * a NULL name field. */
675 if (child->type == SEL_SUBEXPRREF && (child->child->type != SEL_SUBEXPR
676 || child->child->name == NULL))
678 /* Create the root element for the subexpression */
681 root = subexpr = _gmx_selelem_create(SEL_ROOT);
685 subexpr->next = _gmx_selelem_create(SEL_ROOT);
686 subexpr = subexpr->next;
688 /* Create the subexpression element and/or
689 * move the actual subexpression under the created element. */
690 if (child->child->type != SEL_SUBEXPR)
692 subexpr->child = _gmx_selelem_create(SEL_SUBEXPR);
693 _gmx_selelem_set_vtype(subexpr->child, child->v.type);
694 subexpr->child->child = child->child;
695 child->child = subexpr->child;
699 subexpr->child = child->child;
701 create_subexpression_name(subexpr->child, ++*subexprn);
702 subexpr->child->refcount++;
703 /* Set the flags for the created elements */
704 subexpr->flags |= (child->flags & SEL_VALFLAGMASK);
705 subexpr->child->flags |= (child->flags & SEL_VALFLAGMASK);
714 * Extracts subexpressions of the selection chain.
716 * \param sel First selection in the whole selection chain.
717 * \returns The new first element for the chain.
719 * Finds all the subexpressions (and their subexpressions) in the
720 * selection chain starting from \p sel and creates \ref SEL_SUBEXPR
722 * \ref SEL_ROOT elements are also created for each subexpression
723 * and inserted into the selection chain before the expressions that
727 extract_subexpressions(t_selelem *sel)
729 t_selelem *root, *item, *next;
737 item = extract_item_subselections(next, &subexprn);
765 /********************************************************************
766 * BOOLEAN OPERATION REORDERING
767 ********************************************************************/
770 * Removes redundant gmx_boolean selection elements.
772 * \param sel Root of the selection subtree to optimize.
774 * This function merges similar gmx_boolean operations (e.g., (A or B) or C becomes
775 * a single OR operation with three operands).
778 optimize_gmx_boolean_expressions(t_selelem *sel)
780 t_selelem *child, *prev;
782 /* Do recursively for children */
783 if (sel->type != SEL_SUBEXPRREF)
789 optimize_gmx_boolean_expressions(child);
790 /* Remove double negations */
791 if (child->type == SEL_BOOLEAN && child->u.boolt == BOOL_NOT
792 && child->child->type == SEL_BOOLEAN && child->child->u.boolt == BOOL_NOT)
794 /* Move the doubly negated expression up two levels */
797 sel->child = child->child->child;
802 prev->next = child->child->child;
805 child->child->child->next = child->next;
806 /* Remove the two negations */
807 child->child->child = NULL;
809 _gmx_selelem_free(child);
816 if (sel->type != SEL_BOOLEAN || sel->u.boolt == BOOL_NOT)
820 /* Merge subsequent binary operations */
825 if (child->type == SEL_BOOLEAN && child->u.boolt == sel->u.boolt)
829 sel->child = child->child;
834 prev->next = child->child;
840 prev->next = child->next;
854 * Reorders children of gmx_boolean expressions such that static selections
857 * \param sel Root of the selection subtree to reorder.
859 * The relative order of static expressions does not change.
860 * The same is true for the dynamic expressions.
863 reorder_gmx_boolean_static_children(t_selelem *sel)
865 t_selelem *child, *prev, *next;
867 /* Do recursively for children */
868 if (sel->type != SEL_SUBEXPRREF)
873 reorder_gmx_boolean_static_children(child);
878 /* Reorder gmx_boolean expressions such that static selections come first */
879 if (sel->type == SEL_BOOLEAN && (sel->flags & SEL_DYNAMIC))
883 start.next = sel->child;
888 /* child is the last handled static expression */
889 /* prev is the last handled non-static expression */
891 while (next && (next->flags & SEL_DYNAMIC))
896 /* next is now the first static expression after child */
901 /* Reorder such that next comes after child */
904 prev->next = next->next;
905 next->next = child->next;
912 /* Advance child by one */
916 sel->child = start.next;
921 /********************************************************************
922 * ARITHMETIC EXPRESSION PROCESSING
923 ********************************************************************/
926 * Processes arithmetic expressions to simplify and speed up evaluation.
928 * \param sel Root of the selection subtree to process.
930 * Currently, this function only converts integer constants to reals
931 * within arithmetic expressions.
934 optimize_arithmetic_expressions(t_selelem *sel)
939 /* Do recursively for children. */
940 if (sel->type != SEL_SUBEXPRREF)
945 bOk = optimize_arithmetic_expressions(child);
954 if (sel->type != SEL_ARITHMETIC)
959 /* Convert integer constants to reals. */
963 if (child->v.type == INT_VALUE)
967 if (child->type != SEL_CONST)
969 gmx_impl("Non-constant integer expressions not implemented in arithmetic evaluation");
973 r[0] = child->v.u.i[0];
976 child->v.type = REAL_VALUE;
978 else if (child->v.type != REAL_VALUE)
980 gmx_bug("Internal error");
989 /********************************************************************
990 * EVALUATION PREPARATION COMPILER
991 ********************************************************************/
994 * Sets the evaluation functions for the selection (sub)tree.
996 * \param[in,out] sel Root of the selection subtree to process.
997 * \returns TRUE on success, FALSE if any subexpression fails.
999 * This function sets the evaluation function (\c t_selelem::evaluate)
1000 * for the selection elements.
1003 init_item_evalfunc(t_selelem *sel)
1005 /* Process children. */
1006 if (sel->type != SEL_SUBEXPRREF)
1013 if (!init_item_evalfunc(child))
1017 child = child->next;
1021 /* Set the evaluation function */
1025 if (sel->v.type == GROUP_VALUE)
1027 sel->evaluate = &_gmx_sel_evaluate_static;
1031 case SEL_EXPRESSION:
1032 if (!(sel->flags & SEL_DYNAMIC) && sel->u.expr.method
1033 && sel->u.expr.method->init_frame)
1035 sel->flags |= SEL_INITFRAME;
1037 sel->evaluate = &_gmx_sel_evaluate_method;
1040 case SEL_ARITHMETIC:
1041 sel->evaluate = &_gmx_sel_evaluate_arithmetic;
1045 if (sel->v.type != NO_VALUE)
1047 sel->evaluate = &_gmx_sel_evaluate_modifier;
1052 switch (sel->u.boolt)
1054 case BOOL_NOT: sel->evaluate = &_gmx_sel_evaluate_not; break;
1055 case BOOL_AND: sel->evaluate = &_gmx_sel_evaluate_and; break;
1056 case BOOL_OR: sel->evaluate = &_gmx_sel_evaluate_or; break;
1058 gmx_impl("xor expressions not implemented");
1064 sel->evaluate = &_gmx_sel_evaluate_root;
1068 sel->evaluate = (sel->refcount == 2
1069 ? &_gmx_sel_evaluate_subexpr_simple
1070 : &_gmx_sel_evaluate_subexpr);
1073 case SEL_SUBEXPRREF:
1074 sel->name = sel->child->name;
1075 sel->evaluate = (sel->child->refcount == 2
1076 ? &_gmx_sel_evaluate_subexprref_simple
1077 : &_gmx_sel_evaluate_subexprref);
1085 * Sets the memory pool for selection elements that can use it.
1087 * \param sel Root of the selection subtree to process.
1088 * \param[in] mempool Memory pool to use.
1091 setup_memory_pooling(t_selelem *sel, gmx_sel_mempool_t *mempool)
1093 if (sel->type != SEL_SUBEXPRREF)
1100 if ((sel->type == SEL_BOOLEAN && (child->flags & SEL_DYNAMIC))
1101 || (sel->type == SEL_ARITHMETIC && child->type != SEL_CONST
1102 && !(child->flags & SEL_SINGLEVAL))
1103 || (sel->type == SEL_SUBEXPR && sel->refcount > 2))
1105 child->mempool = mempool;
1106 if (child->type == SEL_SUBEXPRREF
1107 && child->child->refcount == 2)
1109 child->child->child->mempool = mempool;
1112 setup_memory_pooling(child, mempool);
1113 child = child->next;
1119 * Prepares the selection (sub)tree for evaluation.
1121 * \param[in,out] sel Root of the selection subtree to prepare.
1123 * It also allocates memory for the \p sel->v.u.g or \p sel->v.u.p
1124 * structure if required.
1127 init_item_evaloutput(t_selelem *sel)
1129 /* Process children. */
1130 if (sel->type != SEL_SUBEXPRREF)
1137 init_item_evaloutput(child);
1138 child = child->next;
1142 if (sel->type == SEL_SUBEXPR && sel->refcount == 2)
1144 sel->flags &= ~(SEL_ALLOCVAL | SEL_ALLOCDATA);
1145 if (sel->v.type == GROUP_VALUE || sel->v.type == POS_VALUE)
1147 _gmx_selvalue_setstore(&sel->v, sel->child->v.u.ptr);
1150 else if (sel->type == SEL_SUBEXPR
1151 && (sel->cdata->flags & SEL_CDATA_FULLEVAL))
1153 sel->evaluate = &_gmx_sel_evaluate_subexpr_staticeval;
1154 sel->cdata->evaluate = sel->evaluate;
1155 sel->child->mempool = NULL;
1156 sel->flags &= ~(SEL_ALLOCVAL | SEL_ALLOCDATA);
1157 if (sel->v.type == GROUP_VALUE || sel->v.type == POS_VALUE)
1159 _gmx_selvalue_setstore(&sel->v, sel->child->v.u.ptr);
1162 else if (sel->type == SEL_SUBEXPRREF && sel->child->refcount == 2)
1166 _gmx_selvalue_setstore(&sel->child->v, sel->v.u.ptr);
1167 _gmx_selelem_free_values(sel->child->child);
1168 sel->child->child->flags &= ~(SEL_ALLOCVAL | SEL_ALLOCDATA);
1169 sel->child->child->flags |= (sel->flags & SEL_ALLOCDATA);
1170 _gmx_selvalue_setstore(&sel->child->child->v, sel->v.u.ptr);
1172 else if (sel->v.type == GROUP_VALUE || sel->v.type == POS_VALUE)
1174 _gmx_selvalue_setstore(&sel->v, sel->child->child->v.u.ptr);
1176 sel->flags &= ~(SEL_ALLOCVAL | SEL_ALLOCDATA);
1179 /* Make sure that the group/position structure is allocated. */
1180 if (!sel->v.u.ptr && (sel->flags & SEL_ALLOCVAL))
1182 if (sel->v.type == GROUP_VALUE || sel->v.type == POS_VALUE)
1184 _gmx_selvalue_reserve(&sel->v, 1);
1191 /********************************************************************
1192 * COMPILER DATA INITIALIZATION
1193 ********************************************************************/
1196 * Allocates memory for the compiler data and initializes the structure.
1198 * \param sel Root of the selection subtree to process.
1201 init_item_compilerdata(t_selelem *sel)
1205 /* Allocate the compiler data structure */
1206 snew(sel->cdata, 1);
1208 /* Store the real evaluation method because the compiler will replace it */
1209 sel->cdata->evaluate = sel->evaluate;
1211 /* Initialize the flags */
1212 sel->cdata->flags = SEL_CDATA_STATICEVAL;
1213 if (!(sel->flags & SEL_DYNAMIC))
1215 sel->cdata->flags |= SEL_CDATA_STATIC;
1217 if (sel->type == SEL_SUBEXPR)
1219 sel->cdata->flags |= SEL_CDATA_EVALMAX;
1221 /* Set the full evaluation flag for subexpressions that require it;
1222 * the subexpression has already been initialized, so we can simply
1223 * access its compilation flags.*/
1224 if (sel->type == SEL_EXPRESSION || sel->type == SEL_MODIFIER)
1229 if (!(child->flags & SEL_ATOMVAL) && child->child)
1231 child->child->cdata->flags |= SEL_CDATA_FULLEVAL;
1233 child = child->next;
1236 else if (sel->type == SEL_ROOT && sel->child->type == SEL_SUBEXPRREF)
1238 sel->child->child->cdata->flags |= SEL_CDATA_FULLEVAL;
1241 /* Initialize children */
1242 if (sel->type != SEL_SUBEXPRREF)
1247 init_item_compilerdata(child);
1248 child = child->next;
1252 /* Determine whether we should evaluate the minimum or the maximum
1253 * for the children of this element. */
1254 if (sel->type == SEL_BOOLEAN)
1258 bEvalMax = (sel->u.boolt == BOOL_AND);
1264 child->cdata->flags |= SEL_CDATA_EVALMAX;
1266 else if (child->type == SEL_BOOLEAN && child->u.boolt == BOOL_NOT)
1268 child->child->cdata->flags |= SEL_CDATA_EVALMAX;
1270 child = child->next;
1273 else if (sel->type == SEL_EXPRESSION || sel->type == SEL_MODIFIER
1274 || sel->type == SEL_SUBEXPR)
1279 child->cdata->flags |= SEL_CDATA_EVALMAX;
1280 child = child->next;
1286 * Initializes the static evaluation flag for a selection subtree.
1288 * \param[in,out] sel Root of the selection subtree to process.
1290 * Sets the \c bStaticEval in the compiler data structure:
1291 * for any element for which the evaluation group may depend on the trajectory
1292 * frame, the flag is cleared.
1294 * reorder_gmx_boolean_static_children() should have been called.
1297 init_item_staticeval(t_selelem *sel)
1301 /* Subexpressions with full evaluation should always have bStaticEval,
1302 * so don't do anything if a reference to them is encountered. */
1303 if (sel->type == SEL_SUBEXPRREF
1304 && (sel->child->cdata->flags & SEL_CDATA_FULLEVAL))
1309 /* Propagate the bStaticEval flag to children if it is not set */
1310 if (!(sel->cdata->flags & SEL_CDATA_STATICEVAL))
1315 if ((sel->type != SEL_EXPRESSION && sel->type != SEL_MODIFIER)
1316 || (child->flags & SEL_ATOMVAL))
1318 if (child->cdata->flags & SEL_CDATA_STATICEVAL)
1320 child->cdata->flags &= ~SEL_CDATA_STATICEVAL;
1321 init_item_staticeval(child);
1324 child = child->next;
1327 else /* bStaticEval is set */
1329 /* For gmx_boolean expressions, any expression after the first dynamic
1330 * expression should not have bStaticEval. */
1331 if (sel->type == SEL_BOOLEAN)
1334 while (child && !(child->flags & SEL_DYNAMIC))
1336 child = child->next;
1340 child = child->next;
1344 child->cdata->flags &= ~SEL_CDATA_STATICEVAL;
1345 child = child->next;
1349 /* Process the children */
1353 init_item_staticeval(child);
1354 child = child->next;
1360 * Initializes compiler flags for subexpressions.
1362 * \param sel Root of the selection subtree to process.
1365 init_item_subexpr_flags(t_selelem *sel)
1367 if (sel->type == SEL_SUBEXPR)
1369 if (sel->refcount == 2)
1371 sel->cdata->flags |= SEL_CDATA_SIMPLESUBEXPR;
1373 else if (!(sel->cdata->flags & SEL_CDATA_FULLEVAL))
1375 sel->cdata->flags |= SEL_CDATA_COMMONSUBEXPR;
1378 else if (sel->type == SEL_SUBEXPRREF && sel->child->refcount == 2)
1380 sel->cdata->flags |= SEL_CDATA_SIMPLESUBEXPR;
1383 /* Process children, but only follow subexpression references if the
1384 * common subexpression flag needs to be propagated. */
1385 if (sel->type != SEL_SUBEXPRREF
1386 || ((sel->cdata->flags & SEL_CDATA_COMMONSUBEXPR)
1387 && sel->child->refcount > 2))
1389 t_selelem *child = sel->child;
1393 if (!(child->cdata->flags & SEL_CDATA_COMMONSUBEXPR))
1395 if (sel->type != SEL_EXPRESSION || (child->flags & SEL_ATOMVAL))
1397 child->cdata->flags |=
1398 (sel->cdata->flags & SEL_CDATA_COMMONSUBEXPR);
1400 init_item_subexpr_flags(child);
1402 child = child->next;
1408 * Initializes the gmin and gmax fields of the compiler data structure.
1410 * \param sel Root of the selection subtree to process.
1413 init_item_minmax_groups(t_selelem *sel)
1415 /* Process children. */
1416 if (sel->type != SEL_SUBEXPRREF)
1423 init_item_minmax_groups(child);
1424 child = child->next;
1428 /* Initialize the minimum and maximum evaluation groups. */
1429 if (sel->type != SEL_ROOT && sel->v.type != NO_VALUE)
1431 if (sel->v.type == GROUP_VALUE
1432 && (sel->cdata->flags & SEL_CDATA_STATIC))
1434 sel->cdata->gmin = sel->v.u.g;
1435 sel->cdata->gmax = sel->v.u.g;
1437 else if (sel->type == SEL_SUBEXPR
1438 && ((sel->cdata->flags & SEL_CDATA_SIMPLESUBEXPR)
1439 || (sel->cdata->flags & SEL_CDATA_FULLEVAL)))
1441 sel->cdata->gmin = sel->child->cdata->gmin;
1442 sel->cdata->gmax = sel->child->cdata->gmax;
1446 sel->cdata->flags |= SEL_CDATA_MINMAXALLOC;
1447 snew(sel->cdata->gmin, 1);
1448 snew(sel->cdata->gmax, 1);
1454 /********************************************************************
1455 * EVALUATION GROUP INITIALIZATION
1456 ********************************************************************/
1459 * Initializes evaluation groups for root items.
1461 * \param[in,out] sc Selection collection data.
1463 * The evaluation group of each \ref SEL_ROOT element corresponding to a
1464 * selection in \p sc is set to \p gall. The same is done for \ref SEL_ROOT
1465 * elements corresponding to subexpressions that need full evaluation.
1468 initialize_evalgrps(gmx_ana_selcollection_t *sc)
1475 if (root->child->type != SEL_SUBEXPR
1476 || (root->child->cdata->flags & SEL_CDATA_FULLEVAL))
1478 gmx_ana_index_set(&root->u.cgrp, sc->gall.isize, sc->gall.index,
1479 root->u.cgrp.name, 0);
1486 /********************************************************************
1488 ********************************************************************/
1491 * Marks a subtree completely dynamic or undoes such a change.
1493 * \param sel Selection subtree to mark.
1494 * \param[in] bDynamic If TRUE, the \p bStatic flag of the whole
1495 * selection subtree is cleared. If FALSE, the flag is restored to
1496 * using \ref SEL_DYNAMIC.
1498 * Does not descend into parameters of methods unless the parameters
1499 * are evaluated for each atom.
1502 mark_subexpr_dynamic(t_selelem *sel, gmx_bool bDynamic)
1506 if (!bDynamic && !(sel->flags & SEL_DYNAMIC))
1508 sel->cdata->flags |= SEL_CDATA_STATIC;
1512 sel->cdata->flags &= ~SEL_CDATA_STATIC;
1517 if (sel->type != SEL_EXPRESSION || child->type != SEL_SUBEXPRREF
1518 || (child->u.param->flags & SPAR_ATOMVAL))
1520 mark_subexpr_dynamic(child, bDynamic);
1522 child = child->next;
1527 * Frees memory for subexpressions that are no longer needed.
1529 * \param sel Selection subtree to check.
1531 * Checks whether the subtree rooted at \p sel refers to any \ref SEL_SUBEXPR
1532 * elements that are not referred to by anything else except their own root
1533 * element. If such elements are found, all memory allocated for them is freed
1534 * except the actual element. The element is left because otherwise a dangling
1535 * pointer would be left at the root element, which is not traversed by this
1536 * function. Later compilation passes remove the stub elements.
1539 release_subexpr_memory(t_selelem *sel)
1541 if (sel->type == SEL_SUBEXPR)
1543 if (sel->refcount == 2)
1545 release_subexpr_memory(sel->child);
1547 _gmx_selelem_free_chain(sel->child);
1548 _gmx_selelem_free_values(sel);
1549 _gmx_selelem_free_exprdata(sel);
1550 _gmx_selelem_free_compiler_data(sel);
1561 release_subexpr_memory(child);
1562 child = child->next;
1568 * Makes an evaluated selection element static.
1570 * \param sel Selection element to make static.
1572 * The evaluated value becomes the value of the static element.
1573 * The element type is changed to SEL_CONST and the children are
1577 make_static(t_selelem *sel)
1579 /* If this is a subexpression reference and the data is stored in the
1580 * child, we transfer data ownership before doing anything else. */
1581 if (sel->type == SEL_SUBEXPRREF
1582 && (sel->cdata->flags & SEL_CDATA_SIMPLESUBEXPR))
1584 if (sel->child->child->flags & SEL_ALLOCDATA)
1586 sel->flags |= SEL_ALLOCDATA;
1587 sel->child->child->flags &= ~SEL_ALLOCDATA;
1589 if (sel->child->child->flags & SEL_ALLOCVAL)
1591 sel->flags |= SEL_ALLOCVAL;
1592 sel->v.nalloc = sel->child->child->v.nalloc;
1593 sel->child->child->flags &= ~SEL_ALLOCVAL;
1594 sel->child->child->v.nalloc = -1;
1597 /* When we reach here for parameter elements, the value is already
1598 * stored in the parent element, so make sure that it is not freed
1599 * through this element. */
1600 if (sel->type == SEL_SUBEXPRREF && sel->u.param)
1602 sel->u.param->val.nalloc = sel->v.nalloc;
1603 sel->flags &= ~(SEL_ALLOCVAL | SEL_ALLOCDATA);
1606 /* Free the children. */
1607 release_subexpr_memory(sel);
1608 _gmx_selelem_free_chain(sel->child);
1610 /* Free the expression data as it is no longer needed */
1611 _gmx_selelem_free_exprdata(sel);
1612 /* Make the item static */
1614 sel->type = SEL_CONST;
1615 sel->evaluate = NULL;
1616 sel->cdata->evaluate = NULL;
1617 /* Set the group value.
1618 * free_exprdata above frees the cgrp group, so we can just override it. */
1619 if (sel->v.type == GROUP_VALUE)
1621 gmx_ana_index_set(&sel->u.cgrp, sel->v.u.g->isize, sel->v.u.g->index, NULL, 0);
1626 * Evaluates a constant expression during analyze_static().
1628 * \param[in] data Evaluation data.
1629 * \param[in,out] sel Selection to process.
1630 * \param[in] g The evaluation group.
1631 * \returns 0 on success, a non-zero error code on error.
1634 process_const(gmx_sel_evaluate_t *data, t_selelem *sel, gmx_ana_index_t *g)
1639 if (sel->v.type == GROUP_VALUE)
1641 if (sel->cdata->evaluate)
1643 rc = sel->cdata->evaluate(data, sel, g);
1646 /* Other constant expressions do not need evaluation */
1651 * Sets the parameter value pointer for \ref SEL_SUBEXPRREF params.
1653 * \param[in,out] sel Selection to process.
1655 * Copies the value pointer of \p sel to \c sel->u.param if one is present
1656 * and should receive the value from the compiler
1657 * (most parameter values are handled during parsing).
1658 * If \p sel is not of type \ref SEL_SUBEXPRREF, or if \c sel->u.param is NULL,
1659 * the function does nothing.
1660 * Also, if the \c sel->u.param does not have \ref SPAR_VARNUM or
1661 * \ref SPAR_ATOMVAL, the function returns immediately.
1664 store_param_val(t_selelem *sel)
1666 /* Return immediately if there is no parameter. */
1667 if (sel->type != SEL_SUBEXPRREF || !sel->u.param)
1672 /* Or if the value does not need storing. */
1673 if (!(sel->u.param->flags & (SPAR_VARNUM | SPAR_ATOMVAL)))
1678 if (sel->v.type == INT_VALUE || sel->v.type == REAL_VALUE
1679 || sel->v.type == STR_VALUE)
1681 _gmx_selvalue_setstore(&sel->u.param->val, sel->v.u.ptr);
1686 * Handles the initialization of a selection method during analyze_static() pass.
1688 * \param[in,out] sel Selection element to process.
1689 * \param[in] top Topology structure.
1690 * \param[in] isize Size of the evaluation group for the element.
1691 * \returns 0 on success, a non-zero error code on return.
1693 * Calls sel_initfunc() (and possibly sel_outinitfunc()) to initialize the
1695 * If no \ref SPAR_ATOMVAL parameters are present, multiple initialization
1696 * is prevented by using \ref SEL_METHODINIT and \ref SEL_OUTINIT flags.
1699 init_method(t_selelem *sel, t_topology *top, int isize)
1705 /* Find out whether there are any atom-valued parameters */
1710 if (child->flags & SEL_ATOMVAL)
1714 child = child->next;
1717 /* Initialize the method */
1718 if (sel->u.expr.method->init
1719 && (bAtomVal || !(sel->flags & SEL_METHODINIT)))
1721 sel->flags |= SEL_METHODINIT;
1722 rc = sel->u.expr.method->init(top, sel->u.expr.method->nparams,
1723 sel->u.expr.method->param, sel->u.expr.mdata);
1729 if (bAtomVal || !(sel->flags & SEL_OUTINIT))
1731 sel->flags |= SEL_OUTINIT;
1732 if (sel->u.expr.method->outinit)
1734 rc = sel->u.expr.method->outinit(top, &sel->v, sel->u.expr.mdata);
1739 if (sel->v.type != POS_VALUE && sel->v.type != GROUP_VALUE)
1741 alloc_selection_data(sel, isize, TRUE);
1746 alloc_selection_data(sel, isize, TRUE);
1747 if ((sel->flags & SEL_DYNAMIC)
1748 && sel->v.type != GROUP_VALUE && sel->v.type != POS_VALUE)
1752 /* If the method is char-valued, pre-allocate the strings. */
1753 if (sel->u.expr.method->flags & SMETH_CHARVAL)
1757 /* A sanity check */
1758 if (sel->v.type != STR_VALUE)
1760 gmx_bug("internal error");
1763 sel->flags |= SEL_ALLOCDATA;
1764 for (i = 0; i < isize; ++i)
1766 if (sel->v.u.s[i] == NULL)
1768 snew(sel->v.u.s[i], 2);
1779 * Evaluates the static part of a gmx_boolean expression.
1781 * \param[in] data Evaluation data.
1782 * \param[in,out] sel Boolean selection element whose children should be
1784 * \param[in] g The evaluation group.
1785 * \returns 0 on success, a non-zero error code on error.
1787 * reorder_item_static_children() should have been called.
1790 evaluate_gmx_boolean_static_part(gmx_sel_evaluate_t *data, t_selelem *sel,
1793 t_selelem *child, *next;
1796 /* Find the last static subexpression */
1798 while (child->next && (child->next->cdata->flags & SEL_CDATA_STATIC))
1800 child = child->next;
1802 if (!(child->cdata->flags & SEL_CDATA_STATIC))
1807 /* Evalute the static part if there is more than one expression */
1808 if (child != sel->child)
1812 rc = sel->cdata->evaluate(data, sel, g);
1817 /* Replace the subexpressions with the result */
1818 _gmx_selelem_free_chain(sel->child);
1820 child->type = SEL_CONST;
1821 child->flags = SEL_FLAGSSET | SEL_SINGLEVAL | SEL_ALLOCVAL | SEL_ALLOCDATA;
1822 _gmx_selelem_set_vtype(child, GROUP_VALUE);
1823 child->evaluate = NULL;
1824 _gmx_selvalue_reserve(&child->v, 1);
1825 gmx_ana_index_copy(child->v.u.g, sel->v.u.g, TRUE);
1826 init_item_compilerdata(child);
1827 init_item_minmax_groups(child);
1828 child->cdata->flags &= ~SEL_CDATA_STATICEVAL;
1829 child->cdata->flags |= sel->cdata->flags & SEL_CDATA_STATICEVAL;
1833 else if (child->evaluate)
1835 rc = child->evaluate(data, child, g);
1841 /* Set the evaluation function for the constant element.
1842 * We never need to evaluate the element again during compilation,
1843 * but we may need to evaluate the static part again if the
1844 * expression is not an OR with a static evaluation group.
1845 * If we reach here with a NOT expression, the NOT expression
1846 * is also static, and will be made a constant later, so don't waste
1847 * time copying the group. */
1848 child->evaluate = NULL;
1849 if (sel->u.boolt == BOOL_NOT
1850 || ((sel->cdata->flags & SEL_CDATA_STATICEVAL)
1851 && sel->u.boolt == BOOL_OR))
1853 child->cdata->evaluate = NULL;
1857 child->cdata->evaluate = &_gmx_sel_evaluate_static;
1858 /* The cgrp has only been allocated if it originated from an
1859 * external index group. In that case, we need special handling
1860 * to preserve the name of the group and to not leak memory.
1861 * If cgrp has been set in make_static(), it is not allocated,
1862 * and hence we can overwrite it safely. */
1863 if (child->u.cgrp.nalloc_index > 0)
1865 char *name = child->u.cgrp.name;
1866 gmx_ana_index_copy(&child->u.cgrp, child->v.u.g, FALSE);
1867 gmx_ana_index_squeeze(&child->u.cgrp);
1868 child->u.cgrp.name = name;
1872 gmx_ana_index_copy(&child->u.cgrp, child->v.u.g, TRUE);
1879 * Evaluates the minimum and maximum groups for a gmx_boolean expression.
1881 * \param[in] sel \ref SEL_BOOLEAN element currently being evaluated.
1882 * \param[in] g Group for which \p sel has been evaluated.
1883 * \param[out] gmin Largest subset of the possible values of \p sel.
1884 * \param[out] gmax Smallest superset of the possible values of \p sel.
1886 * This is a helper function for analyze_static() that is called for
1887 * dynamic \ref SEL_BOOLEAN elements after they have been evaluated.
1888 * It uses the minimum and maximum groups of the children to calculate
1889 * the minimum and maximum groups for \p sel, and also updates the static
1890 * part of \p sel (which is in the first child) if the children give
1893 * This function may allocate some extra memory for \p gmin and \p gmax,
1894 * but as these groups are freed at the end of analyze_static() (which is
1895 * reached shortly after this function returns), this should not be a major
1899 evaluate_gmx_boolean_minmax_grps(t_selelem *sel, gmx_ana_index_t *g,
1900 gmx_ana_index_t *gmin, gmx_ana_index_t *gmax)
1904 switch (sel->u.boolt)
1907 gmx_ana_index_reserve(gmin, g->isize);
1908 gmx_ana_index_reserve(gmax, g->isize);
1909 gmx_ana_index_difference(gmax, g, sel->child->cdata->gmin);
1910 gmx_ana_index_difference(gmin, g, sel->child->cdata->gmax);
1914 gmx_ana_index_copy(gmin, sel->child->cdata->gmin, TRUE);
1915 gmx_ana_index_copy(gmax, sel->child->cdata->gmax, TRUE);
1916 child = sel->child->next;
1917 while (child && gmax->isize > 0)
1919 gmx_ana_index_intersection(gmin, gmin, child->cdata->gmin);
1920 gmx_ana_index_intersection(gmax, gmax, child->cdata->gmax);
1921 child = child->next;
1923 /* Update the static part if other expressions limit it */
1924 if ((sel->child->cdata->flags & SEL_CDATA_STATIC)
1925 && sel->child->v.u.g->isize > gmax->isize)
1927 gmx_ana_index_copy(sel->child->v.u.g, gmax, FALSE);
1928 gmx_ana_index_squeeze(sel->child->v.u.g);
1929 if (sel->child->u.cgrp.isize > 0)
1931 gmx_ana_index_copy(&sel->child->u.cgrp, gmax, FALSE);
1932 gmx_ana_index_squeeze(&sel->child->u.cgrp);
1938 /* We can assume here that the gmin of children do not overlap
1939 * because of the way _gmx_sel_evaluate_or() works. */
1940 gmx_ana_index_reserve(gmin, g->isize);
1941 gmx_ana_index_reserve(gmax, g->isize);
1942 gmx_ana_index_copy(gmin, sel->child->cdata->gmin, FALSE);
1943 gmx_ana_index_copy(gmax, sel->child->cdata->gmax, FALSE);
1944 child = sel->child->next;
1945 while (child && gmin->isize < g->isize)
1947 gmx_ana_index_merge(gmin, gmin, child->cdata->gmin);
1948 gmx_ana_index_union(gmax, gmax, child->cdata->gmax);
1949 child = child->next;
1951 /* Update the static part if other expressions have static parts
1952 * that are not included. */
1953 if ((sel->child->cdata->flags & SEL_CDATA_STATIC)
1954 && sel->child->v.u.g->isize < gmin->isize)
1956 gmx_ana_index_reserve(sel->child->v.u.g, gmin->isize);
1957 gmx_ana_index_copy(sel->child->v.u.g, gmin, FALSE);
1958 if (sel->child->u.cgrp.isize > 0)
1960 gmx_ana_index_reserve(&sel->child->u.cgrp, gmin->isize);
1961 gmx_ana_index_copy(&sel->child->u.cgrp, gmin, FALSE);
1966 case BOOL_XOR: /* Should not be reached */
1967 gmx_impl("xor expressions not implemented");
1973 * Evaluates the static parts of \p sel and analyzes the structure.
1975 * \param[in] data Evaluation data.
1976 * \param[in,out] sel Selection currently being evaluated.
1977 * \param[in] g Group for which \p sel should be evaluated.
1978 * \returns 0 on success, a non-zero error code on error.
1980 * This function is used as the replacement for the \c t_selelem::evaluate
1982 * It does the single most complex task in the compiler: after all elements
1983 * have been processed, the \p gmin and \p gmax fields of \p t_compiler_data
1984 * have been properly initialized, enough memory has been allocated for
1985 * storing the value of each expression, and the static parts of the
1986 * expressions have been evaluated.
1987 * The above is exactly true only for elements other than subexpressions:
1988 * another pass is required for subexpressions that are referred to more than
1989 * once and whose evaluation group is not known in advance.
1992 analyze_static(gmx_sel_evaluate_t *data, t_selelem *sel, gmx_ana_index_t *g)
1994 t_selelem *child, *next;
1998 if (sel->type != SEL_ROOT && g)
2000 alloc_selection_data(sel, g->isize, FALSE);
2003 bDoMinMax = (sel->cdata->flags & SEL_CDATA_MINMAXALLOC);
2004 if (sel->type != SEL_SUBEXPR && bDoMinMax)
2006 gmx_ana_index_deinit(sel->cdata->gmin);
2007 gmx_ana_index_deinit(sel->cdata->gmax);
2010 /* TODO: This switch is awfully long... */
2015 rc = process_const(data, sel, g);
2018 case SEL_EXPRESSION:
2020 rc = _gmx_sel_evaluate_method_params(data, sel, g);
2025 rc = init_method(sel, data->top, g->isize);
2030 if (!(sel->flags & SEL_DYNAMIC))
2032 rc = sel->cdata->evaluate(data, sel, g);
2033 if (rc == 0 && (sel->cdata->flags & SEL_CDATA_STATIC))
2040 /* Modifiers need to be evaluated even though they process
2041 * positions to get the modified output groups from the
2042 * maximum possible selections. */
2043 if (sel->type == SEL_MODIFIER)
2045 rc = sel->cdata->evaluate(data, sel, g);
2049 gmx_ana_index_copy(sel->cdata->gmax, g, TRUE);
2055 if (!(sel->flags & SEL_DYNAMIC))
2057 rc = sel->cdata->evaluate(data, sel, g);
2058 if (rc == 0 && (sel->cdata->flags & SEL_CDATA_STATIC))
2065 /* Evalute the static part if there is more than one expression */
2066 rc = evaluate_gmx_boolean_static_part(data, sel, g);
2072 /* Evaluate the selection.
2073 * If the type is gmx_boolean, we must explicitly handle the
2074 * static part evaluated in evaluate_gmx_boolean_static_part()
2075 * here because g may be larger. */
2076 if (sel->u.boolt == BOOL_AND && sel->child->type == SEL_CONST)
2078 rc = sel->cdata->evaluate(data, sel, sel->child->v.u.g);
2082 rc = sel->cdata->evaluate(data, sel, g);
2089 /* Evaluate minimal and maximal selections */
2090 evaluate_gmx_boolean_minmax_grps(sel, g, sel->cdata->gmin,
2095 case SEL_ARITHMETIC:
2096 rc = sel->cdata->evaluate(data, sel, g);
2101 if (!(sel->flags & SEL_DYNAMIC))
2103 if (sel->cdata->flags & SEL_CDATA_STATIC)
2110 gmx_ana_index_copy(sel->cdata->gmax, g, TRUE);
2115 rc = sel->cdata->evaluate(data, sel, g);
2119 if (sel->cdata->flags & (SEL_CDATA_SIMPLESUBEXPR | SEL_CDATA_FULLEVAL))
2121 rc = sel->cdata->evaluate(data, sel, g);
2122 _gmx_selvalue_setstore(&sel->v, sel->child->v.u.ptr);
2124 else if (sel->u.cgrp.isize == 0)
2126 gmx_ana_index_reserve(&sel->u.cgrp, g->isize);
2127 rc = sel->cdata->evaluate(data, sel, g);
2130 gmx_ana_index_copy(sel->cdata->gmin, sel->child->cdata->gmin, TRUE);
2131 gmx_ana_index_copy(sel->cdata->gmax, sel->child->cdata->gmax, TRUE);
2136 int isize = gmx_ana_index_difference_size(g, &sel->u.cgrp);
2139 isize += sel->u.cgrp.isize;
2140 gmx_ana_index_reserve(&sel->u.cgrp, isize);
2141 alloc_selection_data(sel, isize, FALSE);
2143 rc = sel->cdata->evaluate(data, sel, g);
2144 if (isize > 0 && bDoMinMax)
2146 gmx_ana_index_reserve(sel->cdata->gmin,
2147 sel->cdata->gmin->isize
2148 + sel->child->cdata->gmin->isize);
2149 gmx_ana_index_reserve(sel->cdata->gmax,
2150 sel->cdata->gmax->isize
2151 + sel->child->cdata->gmax->isize);
2152 gmx_ana_index_merge(sel->cdata->gmin, sel->cdata->gmin,
2153 sel->child->cdata->gmin);
2154 gmx_ana_index_merge(sel->cdata->gmax, sel->cdata->gmax,
2155 sel->child->cdata->gmax);
2160 case SEL_SUBEXPRREF:
2161 if (!g && !(sel->cdata->flags & SEL_CDATA_SIMPLESUBEXPR))
2163 /* The subexpression should have been evaluated if g is NULL
2164 * (i.e., this is a method parameter or a direct value of a
2166 alloc_selection_data(sel, sel->child->cdata->gmax->isize, TRUE);
2168 rc = sel->cdata->evaluate(data, sel, g);
2173 if ((sel->cdata->flags & SEL_CDATA_SIMPLESUBEXPR)
2174 && (sel->child->child->flags & SEL_ALLOCVAL))
2176 _gmx_selvalue_setstore(&sel->v, sel->child->child->v.u.ptr);
2178 /* Store the parameter value if required */
2179 store_param_val(sel);
2180 if (!(sel->flags & SEL_DYNAMIC))
2182 if (sel->cdata->flags & SEL_CDATA_STATIC)
2189 if ((sel->cdata->flags & SEL_CDATA_SIMPLESUBEXPR) || !g)
2191 gmx_ana_index_copy(sel->cdata->gmin, sel->child->cdata->gmin, TRUE);
2192 gmx_ana_index_copy(sel->cdata->gmax, sel->child->cdata->gmax, TRUE);
2196 gmx_ana_index_reserve(sel->cdata->gmin,
2197 min(g->isize, sel->child->cdata->gmin->isize));
2198 gmx_ana_index_reserve(sel->cdata->gmax,
2199 min(g->isize, sel->child->cdata->gmax->isize));
2200 gmx_ana_index_intersection(sel->cdata->gmin,
2201 sel->child->cdata->gmin, g);
2202 gmx_ana_index_intersection(sel->cdata->gmax,
2203 sel->child->cdata->gmax, g);
2208 /* Exit if there was some problem */
2214 /* Update the minimal and maximal evaluation groups */
2217 gmx_ana_index_squeeze(sel->cdata->gmin);
2218 gmx_ana_index_squeeze(sel->cdata->gmax);
2219 sfree(sel->cdata->gmin->name);
2220 sfree(sel->cdata->gmax->name);
2221 sel->cdata->gmin->name = NULL;
2222 sel->cdata->gmax->name = NULL;
2225 /* Replace the result of the evaluation */
2226 /* This is not necessary for subexpressions or for gmx_boolean negations
2227 * because the evaluation function already has done it properly. */
2228 if (sel->v.type == GROUP_VALUE && (sel->flags & SEL_DYNAMIC)
2229 && sel->type != SEL_SUBEXPR
2230 && !(sel->type == SEL_BOOLEAN && sel->u.boolt == BOOL_NOT))
2232 if (sel->cdata->flags & SEL_CDATA_EVALMAX)
2234 gmx_ana_index_copy(sel->v.u.g, sel->cdata->gmax, FALSE);
2238 gmx_ana_index_copy(sel->v.u.g, sel->cdata->gmin, FALSE);
2246 /********************************************************************
2247 * EVALUATION GROUP INITIALIZATION
2248 ********************************************************************/
2251 * Initializes the evaluation group for a \ref SEL_ROOT element.
2253 * \param root Root element to initialize.
2254 * \param[in] gall Group of all atoms.
2256 * Checks whether it is necessary to evaluate anything through the root
2257 * element, and either clears the evaluation function or initializes the
2261 init_root_item(t_selelem *root, gmx_ana_index_t *gall)
2267 /* Subexpressions with non-static evaluation group should not be
2268 * evaluated by the root, and neither should be single-reference
2269 * subexpressions that don't evaluate for all atoms. */
2270 if (expr->type == SEL_SUBEXPR
2271 && (!(root->child->cdata->flags & SEL_CDATA_STATICEVAL)
2272 || ((root->child->cdata->flags & SEL_CDATA_SIMPLESUBEXPR)
2273 && !(root->child->cdata->flags & SEL_CDATA_FULLEVAL))))
2275 root->evaluate = NULL;
2278 root->cdata->evaluate = NULL;
2282 /* Set the evaluation group */
2283 name = root->u.cgrp.name;
2286 /* Non-atom-valued non-group expressions don't care about the group, so
2287 * don't allocate any memory for it. */
2288 if ((expr->flags & SEL_VARNUMVAL)
2289 || ((expr->flags & SEL_SINGLEVAL) && expr->v.type != GROUP_VALUE))
2291 gmx_ana_index_set(&root->u.cgrp, -1, NULL, NULL, 0);
2293 else if (expr->cdata->gmax->isize == gall->isize)
2295 /* Save some memory by only referring to the global group. */
2296 gmx_ana_index_set(&root->u.cgrp, gall->isize, gall->index, NULL, 0);
2300 gmx_ana_index_copy(&root->u.cgrp, expr->cdata->gmax, TRUE);
2302 /* For selections, store the maximum group for
2303 * gmx_ana_selcollection_evaluate_fin() as the value of the root
2304 * element (unused otherwise). */
2305 if (expr->type != SEL_SUBEXPR && expr->v.u.p->g)
2307 t_selelem *child = expr;
2309 /* TODO: This code is copied from parsetree.c; it would be better
2310 * to have this hardcoded only in one place. */
2311 while (child->type == SEL_MODIFIER)
2313 child = child->child;
2314 if (child->type == SEL_SUBEXPRREF)
2316 child = child->child->child;
2319 if (child->type == SEL_SUBEXPRREF)
2321 child = child->child->child;
2323 if (child->child->flags & SEL_DYNAMIC)
2325 _gmx_selelem_set_vtype(root, GROUP_VALUE);
2326 root->flags |= (SEL_ALLOCVAL | SEL_ALLOCDATA);
2327 _gmx_selvalue_reserve(&root->v, 1);
2328 gmx_ana_index_copy(root->v.u.g, expr->v.u.p->g, TRUE);
2334 gmx_ana_index_clear(&root->u.cgrp);
2336 root->u.cgrp.name = name;
2340 /********************************************************************
2341 * FINAL SUBEXPRESSION OPTIMIZATION
2342 ********************************************************************/
2345 * Optimizes subexpression evaluation.
2347 * \param sel Root of the selection subtree to process.
2349 * Optimizes away some unnecessary evaluation of subexpressions that are only
2353 postprocess_item_subexpressions(t_selelem *sel)
2355 /* Process children. */
2356 if (sel->type != SEL_SUBEXPRREF)
2363 postprocess_item_subexpressions(child);
2364 child = child->next;
2368 /* Replace the evaluation function of statically evaluated subexpressions
2369 * for which the static group was not known in advance. */
2370 if (sel->type == SEL_SUBEXPR && sel->refcount > 2
2371 && (sel->cdata->flags & SEL_CDATA_STATICEVAL)
2372 && !(sel->cdata->flags & SEL_CDATA_FULLEVAL))
2376 /* We need to free memory allocated for the group, because it is no
2377 * longer needed (and would be lost on next call to the evaluation
2378 * function). But we need to preserve the name. */
2379 name = sel->u.cgrp.name;
2380 gmx_ana_index_deinit(&sel->u.cgrp);
2381 sel->u.cgrp.name = name;
2383 sel->evaluate = &_gmx_sel_evaluate_subexpr_staticeval;
2386 sel->cdata->evaluate = sel->evaluate;
2388 _gmx_selelem_free_values(sel->child);
2389 sel->child->mempool = NULL;
2390 _gmx_selvalue_setstore(&sel->child->v, sel->v.u.ptr);
2391 sel->child->flags &= ~(SEL_ALLOCVAL | SEL_ALLOCDATA);
2394 /* Adjust memory allocation flags for subexpressions that are used only
2395 * once. This is not strictly necessary, but we do it to have the memory
2396 * managed consistently for all types of subexpressions. */
2397 if (sel->type == SEL_SUBEXPRREF
2398 && (sel->cdata->flags & SEL_CDATA_SIMPLESUBEXPR))
2400 if (sel->child->child->flags & SEL_ALLOCVAL)
2402 sel->flags |= SEL_ALLOCVAL;
2403 sel->flags |= (sel->child->child->flags & SEL_ALLOCDATA);
2404 sel->v.nalloc = sel->child->child->v.nalloc;
2405 sel->child->child->flags &= ~(SEL_ALLOCVAL | SEL_ALLOCDATA);
2406 sel->child->child->v.nalloc = -1;
2410 /* Do the same for subexpressions that are evaluated at once for all atoms. */
2411 if (sel->type == SEL_SUBEXPR
2412 && !(sel->cdata->flags & SEL_CDATA_SIMPLESUBEXPR)
2413 && (sel->cdata->flags & SEL_CDATA_FULLEVAL))
2415 sel->flags |= SEL_ALLOCVAL;
2416 sel->flags |= (sel->child->flags & SEL_ALLOCDATA);
2417 sel->v.nalloc = sel->child->v.nalloc;
2418 sel->child->flags &= ~(SEL_ALLOCVAL | SEL_ALLOCDATA);
2419 sel->child->v.nalloc = -1;
2424 /********************************************************************
2425 * COM CALCULATION INITIALIZATION
2426 ********************************************************************/
2429 * Initializes COM/COG calculation for method expressions that require it.
2431 * \param sel Selection subtree to process.
2432 * \param[in,out] pcc Position calculation collection to use.
2433 * \param[in] type Default position calculation type.
2434 * \param[in] flags Flags for default position calculation.
2435 * \returns 0 on success, a non-zero error code on error.
2437 * Searches recursively through the selection tree for dynamic
2438 * \ref SEL_EXPRESSION elements that define the \c gmx_ana_selmethod_t::pupdate
2440 * For each such element found, position calculation is initialized
2441 * for the maximal evaluation group.
2442 * The type of the calculation is determined by \p type and \p flags.
2443 * No calculation is initialized if \p type equals \ref POS_ATOM and
2444 * the method also defines the \c gmx_ana_selmethod_t::update method.
2447 init_item_comg(t_selelem *sel, gmx_ana_poscalc_coll_t *pcc,
2448 e_poscalc_t type, int flags)
2453 /* Initialize COM calculation for dynamic selections now that we know the maximal evaluation group */
2454 if (sel->type == SEL_EXPRESSION && sel->u.expr.method
2455 && sel->u.expr.method->pupdate)
2457 if (!sel->u.expr.method->update || type != POS_ATOM)
2459 /* Create a default calculation if one does not yet exist */
2462 if (!(sel->cdata->flags & SEL_CDATA_STATICEVAL))
2464 cflags |= POS_DYNAMIC;
2466 if (!sel->u.expr.pc)
2469 rc = gmx_ana_poscalc_create(&sel->u.expr.pc, pcc, type, cflags);
2477 gmx_ana_poscalc_set_flags(sel->u.expr.pc, cflags);
2479 gmx_ana_poscalc_set_maxindex(sel->u.expr.pc, sel->cdata->gmax);
2480 snew(sel->u.expr.pos, 1);
2481 gmx_ana_poscalc_init_pos(sel->u.expr.pc, sel->u.expr.pos);
2485 /* Call recursively for all children unless the children have already been processed */
2486 if (sel->type != SEL_SUBEXPRREF)
2491 rc = init_item_comg(child, pcc, type, flags);
2496 child = child->next;
2503 /********************************************************************
2504 * COMPILER DATA FREEING
2505 ********************************************************************/
2508 * Frees the allocated compiler data recursively.
2510 * \param sel Root of the selection subtree to process.
2512 * Frees the data allocated for the compilation process.
2515 free_item_compilerdata(t_selelem *sel)
2519 /* Free compilation data */
2520 _gmx_selelem_free_compiler_data(sel);
2522 /* Call recursively for all children unless the children have already been processed */
2523 if (sel->type != SEL_SUBEXPRREF)
2528 free_item_compilerdata(child);
2529 child = child->next;
2535 /********************************************************************
2536 * MASS AND CHARGE CALCULATION
2537 ********************************************************************/
2540 * Initializes total masses and charges for selections.
2542 * \param[in] top Topology information.
2543 * \param[in] ngrps Number of elements in the \p sel array.
2544 * \param[in,out] sel Array of selections to update.
2545 * \param[in] bMaskOnly TRUE if the positions will always be calculated
2546 * for all atoms, i.e., the masses/charges do not change.
2549 calculate_mass_charge(t_topology *top, int ngrps, gmx_ana_selection_t *sel[],
2554 for (g = 0; g < ngrps; ++g)
2556 sel[g]->g = sel[g]->p.g;
2557 snew(sel[g]->orgm, sel[g]->p.nr);
2558 snew(sel[g]->orgq, sel[g]->p.nr);
2559 for (b = 0; b < sel[g]->p.nr; ++b)
2561 sel[g]->orgq[b] = 0;
2564 sel[g]->orgm[b] = 0;
2565 for (i = sel[g]->p.m.mapb.index[b]; i < sel[g]->p.m.mapb.index[b+1]; ++i)
2567 sel[g]->orgm[b] += top->atoms.atom[sel[g]->g->index[i]].m;
2568 sel[g]->orgq[b] += top->atoms.atom[sel[g]->g->index[i]].q;
2573 sel[g]->orgm[b] = 1;
2576 if (sel[g]->bDynamic && !bMaskOnly)
2578 snew(sel[g]->m, sel[g]->p.nr);
2579 snew(sel[g]->q, sel[g]->p.nr);
2580 for (b = 0; b < sel[g]->p.nr; ++b)
2582 sel[g]->m[b] = sel[g]->orgm[b];
2583 sel[g]->q[b] = sel[g]->orgq[b];
2588 sel[g]->m = sel[g]->orgm;
2589 sel[g]->q = sel[g]->orgq;
2595 /********************************************************************
2596 * MAIN COMPILATION FUNCTION
2597 ********************************************************************/
2600 * \param[in,out] sc Selection collection to debug.
2601 * \param[in] bDebug If TRUE, later call to gmx_ana_selcollection_compile()
2602 * will print out intermediate selection trees.
2605 gmx_ana_selcollection_set_compile_debug(gmx_ana_selcollection_t *sc, gmx_bool bDebug)
2607 sc->bDebugCompile = bDebug;
2611 * \param[in,out] sc Selection collection to be compiled.
2612 * \returns 0 on successful compilation, a non-zero error code on error.
2614 * Before compilation, the selection collection should have been initialized
2615 * with gmx_ana_selcollection_parse_*().
2616 * The compiled selection collection can be passed to
2617 * gmx_ana_selcollection_evaluate() to evaluate the selection for a frame.
2618 * If an error occurs, \p sc is cleared.
2620 * The covered fraction information in \p sc is initialized to
2624 gmx_ana_selcollection_compile(gmx_ana_selcollection_t *sc)
2626 gmx_sel_evaluate_t evaldata;
2632 rc = _gmx_sel_mempool_create(&sc->mempool);
2637 _gmx_sel_evaluate_init(&evaldata, sc->mempool, &sc->gall,
2638 sc->top, NULL, NULL);
2640 /* Clear the symbol table because it is not possible to parse anything
2641 * after compilation, and variable references in the symbol table can
2642 * also mess up the compilation and/or become invalid.
2644 _gmx_selcollection_clear_symtab(sc);
2646 /* Remove any unused variables. */
2647 sc->root = remove_unused_subexpressions(sc->root);
2648 /* Extract subexpressions into separate roots */
2649 sc->root = extract_subexpressions(sc->root);
2651 /* Initialize the evaluation callbacks and process the tree structure
2652 * to conform to the expectations of the callback functions. */
2653 /* Also, initialize and allocate the compiler data structure */
2657 /* Process gmx_boolean and arithmetic expressions. */
2658 optimize_gmx_boolean_expressions(item);
2659 reorder_gmx_boolean_static_children(item);
2660 if (!optimize_arithmetic_expressions(item))
2662 /* FIXME: Clean up the collection */
2665 /* Initialize evaluation function. */
2666 if (!init_item_evalfunc(item))
2668 /* FIXME: Clean up the collection */
2671 setup_memory_pooling(item, sc->mempool);
2672 /* Initialize the compiler data */
2673 init_item_compilerdata(item);
2674 init_item_staticeval(item);
2677 /* Initialize subexpression flags and evaluation output.
2678 * Requires compiler flags for the full tree. */
2682 init_item_subexpr_flags(item);
2683 init_item_evaloutput(item);
2686 /* Initialize minimum/maximum index groups.
2687 * Requires evaluation output for the full tree. */
2691 init_item_minmax_groups(item);
2694 /* Initialize the evaluation index groups */
2695 initialize_evalgrps(sc);
2697 if (sc->bDebugCompile)
2699 fprintf(stderr, "\nTree after initial compiler processing:\n");
2700 gmx_ana_selcollection_print_tree(stderr, sc, FALSE);
2703 /* Evaluate all static parts of the selection and analyze the tree
2704 * to allocate enough memory to store the value of each dynamic subtree. */
2708 if (item->child->cdata->flags & SEL_CDATA_COMMONSUBEXPR)
2710 mark_subexpr_dynamic(item->child, TRUE);
2712 set_evaluation_function(item, &analyze_static);
2713 rc = item->evaluate(&evaldata, item, NULL);
2716 /* FIXME: Clean up the collection */
2722 /* At this point, static subexpressions no longer have references to them,
2723 * so they can be removed. */
2724 sc->root = remove_unused_subexpressions(sc->root);
2726 if (sc->bDebugCompile)
2728 fprintf(stderr, "\nTree after first analysis pass:\n");
2729 gmx_ana_selcollection_print_tree(stderr, sc, FALSE);
2732 /* Do a second pass to evaluate static parts of common subexpressions */
2736 if (item->child->cdata->flags & SEL_CDATA_COMMONSUBEXPR)
2738 gmx_bool bMinMax = item->child->cdata->flags & SEL_CDATA_MINMAXALLOC;
2740 mark_subexpr_dynamic(item->child, FALSE);
2741 item->child->u.cgrp.isize = 0;
2742 /* We won't clear item->child->v.u.g here, because it may
2743 * be static, and hence actually point to item->child->cdata->gmax,
2744 * which is used below. We could also check whether this is the
2745 * case and only clear the group otherwise, but because the value
2746 * is actually overwritten immediately in the evaluate call, we
2747 * won't, because similar problems may arise if gmax handling ever
2748 * changes and the check were not updated.
2749 * For the same reason, we clear the min/max flag so that the
2750 * evaluation group doesn't get messed up. */
2751 set_evaluation_function(item, &analyze_static);
2752 item->child->cdata->flags &= ~SEL_CDATA_MINMAXALLOC;
2753 rc = item->evaluate(&evaldata, item->child, item->child->cdata->gmax);
2756 item->child->cdata->flags |= SEL_CDATA_MINMAXALLOC;
2760 /* FIXME: Clean up the collection */
2767 /* We need a yet another pass of subexpression removal to remove static
2768 * subexpressions referred to by common dynamic subexpressions. */
2769 sc->root = remove_unused_subexpressions(sc->root);
2771 if (sc->bDebugCompile)
2773 fprintf(stderr, "\nTree after second analysis pass:\n");
2774 gmx_ana_selcollection_print_tree(stderr, sc, FALSE);
2777 /* Initialize evaluation groups, position calculations for methods, perform
2778 * some final optimization, and free the memory allocated for the
2780 /* By default, use whole residues/molecules. */
2781 flags = POS_COMPLWHOLE;
2782 rc = gmx_ana_poscalc_type_from_enum(sc->rpost, &post, &flags);
2785 gmx_bug("invalid default reference position type");
2786 /* FIXME: Clean up the collection */
2792 init_root_item(item, &sc->gall);
2793 postprocess_item_subexpressions(item);
2794 rc = init_item_comg(item, sc->pcc, post, flags);
2797 /* FIXME: Clean up the collection */
2800 free_item_compilerdata(item);
2804 /* Allocate memory for the evaluation memory pool. */
2805 rc = _gmx_sel_mempool_reserve(sc->mempool, 0);
2811 /* Finish up by calculating total masses and charges. */
2812 calculate_mass_charge(sc->top, sc->nr, sc->sel, sc->bMaskOnly);