3 * This source code is part of
7 * GROningen MAchine for Chemical Simulations
9 * Written by David van der Spoel, Erik Lindahl, Berk Hess, and others.
10 * Copyright (c) 1991-2000, University of Groningen, The Netherlands.
11 * Copyright (c) 2001-2009, The GROMACS development team,
12 * check out http://www.gromacs.org for more information.
14 * This program is free software; you can redistribute it and/or
15 * modify it under the terms of the GNU General Public License
16 * as published by the Free Software Foundation; either version 2
17 * of the License, or (at your option) any later version.
19 * If you want to redistribute modifications, please consider that
20 * scientific software is very special. Version control is crucial -
21 * bugs must be traceable. We will be happy to consider code for
22 * inclusion in the official distribution, but derived work must not
23 * be called official GROMACS. Details are found in the README & COPYING
24 * files - if they are missing, get the official version at www.gromacs.org.
26 * To help us fund GROMACS development, we humbly ask that you cite
27 * the papers on the package - you can find them in the top README file.
29 * For more info, check our website at http://www.gromacs.org
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.
447 * Allocation of POS_VALUE selection elements is a special case, and is
448 * handled by alloc_selection_pos_data().
451 alloc_selection_data(t_selelem *sel, int isize, gmx_bool bChildEval)
459 /* Find out the number of elements to allocate */
460 if (sel->flags & SEL_SINGLEVAL)
464 else if (sel->flags & SEL_ATOMVAL)
468 else /* sel->flags should contain SEL_VARNUMVAL */
476 child = (sel->type == SEL_SUBEXPRREF ? sel->child : sel);
477 if (child->type == SEL_SUBEXPR)
479 child = child->child;
481 nalloc = child->v.nr;
483 /* Allocate memory for sel->v.u if needed */
484 if (sel->flags & SEL_ALLOCVAL)
486 _gmx_selvalue_reserve(&sel->v, nalloc);
488 /* Reserve memory inside group structure if SEL_ALLOCDATA is set. */
489 if ((sel->flags & SEL_ALLOCDATA) && sel->v.type == GROUP_VALUE)
491 gmx_ana_index_reserve(sel->v.u.g, isize);
497 * Allocates memory for storing the evaluated value of a selection element.
499 * \param sel Selection element to initialize.
501 * Allocation of POS_VALUE selection elements is a special case, and is
502 * handled by this function instead of by alloc_selection_data().
505 alloc_selection_pos_data(t_selelem *sel)
516 if (sel->type == SEL_SUBEXPRREF)
518 child = sel->child->child;
520 nalloc = child->v.u.p->nr;
521 isize = child->v.u.p->m.b.nra;
523 /* For positions, we want to allocate just a single structure
524 * for nalloc positions. */
525 if (sel->flags & SEL_ALLOCVAL)
527 _gmx_selvalue_reserve(&sel->v, 1);
530 /* Reserve memory inside position structure if SEL_ALLOCDATA is set. */
531 if (sel->flags & SEL_ALLOCDATA)
533 gmx_ana_pos_reserve(sel->v.u.p, nalloc, isize);
538 * Replace the evaluation function of each element in the subtree.
540 * \param sel Root of the selection subtree to process.
541 * \param[in] eval The new evaluation function.
544 set_evaluation_function(t_selelem *sel, sel_evalfunc eval)
546 sel->evaluate = eval;
547 if (sel->type != SEL_SUBEXPRREF)
549 t_selelem *child = sel->child;
552 set_evaluation_function(child, eval);
559 /********************************************************************
560 * SUBEXPRESSION PROCESSING
561 ********************************************************************/
564 * Reverses the chain of selection elements starting at \p root.
566 * \param root First selection in the whole selection chain.
567 * \returns The new first element for the chain.
570 reverse_selelem_chain(t_selelem *root)
589 * Removes subexpressions that don't have any references.
591 * \param root First selection in the whole selection chain.
592 * \returns The new first element for the chain.
594 * The elements are processed in reverse order to correctly detect
595 * subexpressions only referred to by other subexpressions.
598 remove_unused_subexpressions(t_selelem *root)
604 root = reverse_selelem_chain(root);
605 while (root->child->type == SEL_SUBEXPR && root->child->refcount == 1)
608 _gmx_selelem_free(root);
616 if (item->child->type == SEL_SUBEXPR && item->child->refcount == 1)
619 _gmx_selelem_free(item);
627 return reverse_selelem_chain(root);
631 * Creates a name with a running number for a subexpression.
633 * \param[in,out] sel The subexpression to be named.
634 * \param[in] i Running number for the subexpression.
636 * The name of the selection becomes "SubExpr N", where N is \p i;
637 * Memory is allocated for the name and the name is stored both in
638 * \c t_selelem::name and \c t_selelem::u::cgrp::name; the latter
639 * is freed by _gmx_selelem_free().
642 create_subexpression_name(t_selelem *sel, int i)
647 len = 8 + (int)log10(abs(i)) + 3;
649 /* FIXME: snprintf used to be used here for extra safety, but this
650 * requires extra checking on Windows since it only provides a
651 * non-C99-conforming implementation as _snprintf()... */
652 ret = sprintf(name, "SubExpr %d", i);
653 if (ret < 0 || ret > len)
659 sel->u.cgrp.name = name;
663 * Processes and extracts subexpressions from a given selection subtree.
665 * \param sel Root of the subtree to process.
666 * \param subexprn Pointer to a subexpression counter.
667 * \returns Pointer to a chain of subselections, or NULL if none were found.
669 * This function finds recursively all \ref SEL_SUBEXPRREF elements below
670 * the given root element and ensures that their children are within
671 * \ref SEL_SUBEXPR elements. It also creates a chain of \ref SEL_ROOT elements
672 * that contain the subexpression as their children and returns the first
673 * of these root elements.
676 extract_item_subselections(t_selelem *sel, int *subexprn)
682 root = subexpr = NULL;
688 root = subexpr = extract_item_subselections(child, subexprn);
692 subexpr->next = extract_item_subselections(child, subexprn);
694 while (subexpr && subexpr->next)
696 subexpr = subexpr->next;
698 /* The latter check excludes variable references.
699 * It also excludes subexpression elements that have already been
700 * processed, because they are given a name when they are first
702 * TODO: There should be a more robust mechanism (probably a dedicated
703 * flag) for detecting parser-generated subexpressions than relying on
704 * a NULL name field. */
705 if (child->type == SEL_SUBEXPRREF && (child->child->type != SEL_SUBEXPR
706 || child->child->name == NULL))
708 /* Create the root element for the subexpression */
711 root = subexpr = _gmx_selelem_create(SEL_ROOT);
715 subexpr->next = _gmx_selelem_create(SEL_ROOT);
716 subexpr = subexpr->next;
718 /* Create the subexpression element and/or
719 * move the actual subexpression under the created element. */
720 if (child->child->type != SEL_SUBEXPR)
722 subexpr->child = _gmx_selelem_create(SEL_SUBEXPR);
723 _gmx_selelem_set_vtype(subexpr->child, child->v.type);
724 subexpr->child->child = child->child;
725 child->child = subexpr->child;
729 subexpr->child = child->child;
731 create_subexpression_name(subexpr->child, ++*subexprn);
732 subexpr->child->refcount++;
733 /* Set the flags for the created elements */
734 subexpr->flags |= (child->flags & SEL_VALFLAGMASK);
735 subexpr->child->flags |= (child->flags & SEL_VALFLAGMASK);
744 * Extracts subexpressions of the selection chain.
746 * \param sel First selection in the whole selection chain.
747 * \returns The new first element for the chain.
749 * Finds all the subexpressions (and their subexpressions) in the
750 * selection chain starting from \p sel and creates \ref SEL_SUBEXPR
752 * \ref SEL_ROOT elements are also created for each subexpression
753 * and inserted into the selection chain before the expressions that
757 extract_subexpressions(t_selelem *sel)
759 t_selelem *root, *item, *next;
767 item = extract_item_subselections(next, &subexprn);
795 /********************************************************************
796 * BOOLEAN OPERATION REORDERING
797 ********************************************************************/
800 * Removes redundant gmx_boolean selection elements.
802 * \param sel Root of the selection subtree to optimize.
804 * This function merges similar gmx_boolean operations (e.g., (A or B) or C becomes
805 * a single OR operation with three operands).
808 optimize_gmx_boolean_expressions(t_selelem *sel)
810 t_selelem *child, *prev;
812 /* Do recursively for children */
813 if (sel->type != SEL_SUBEXPRREF)
819 optimize_gmx_boolean_expressions(child);
820 /* Remove double negations */
821 if (child->type == SEL_BOOLEAN && child->u.boolt == BOOL_NOT
822 && child->child->type == SEL_BOOLEAN && child->child->u.boolt == BOOL_NOT)
824 /* Move the doubly negated expression up two levels */
827 sel->child = child->child->child;
832 prev->next = child->child->child;
835 child->child->child->next = child->next;
836 /* Remove the two negations */
837 child->child->child = NULL;
839 _gmx_selelem_free(child);
846 if (sel->type != SEL_BOOLEAN || sel->u.boolt == BOOL_NOT)
850 /* Merge subsequent binary operations */
855 if (child->type == SEL_BOOLEAN && child->u.boolt == sel->u.boolt)
859 sel->child = child->child;
864 prev->next = child->child;
870 prev->next = child->next;
884 * Reorders children of gmx_boolean expressions such that static selections
887 * \param sel Root of the selection subtree to reorder.
889 * The relative order of static expressions does not change.
890 * The same is true for the dynamic expressions.
893 reorder_gmx_boolean_static_children(t_selelem *sel)
895 t_selelem *child, *prev, *next;
897 /* Do recursively for children */
898 if (sel->type != SEL_SUBEXPRREF)
903 reorder_gmx_boolean_static_children(child);
908 /* Reorder gmx_boolean expressions such that static selections come first */
909 if (sel->type == SEL_BOOLEAN && (sel->flags & SEL_DYNAMIC))
913 start.next = sel->child;
918 /* child is the last handled static expression */
919 /* prev is the last handled non-static expression */
921 while (next && (next->flags & SEL_DYNAMIC))
926 /* next is now the first static expression after child */
931 /* Reorder such that next comes after child */
934 prev->next = next->next;
935 next->next = child->next;
942 /* Advance child by one */
946 sel->child = start.next;
951 /********************************************************************
952 * ARITHMETIC EXPRESSION PROCESSING
953 ********************************************************************/
956 * Processes arithmetic expressions to simplify and speed up evaluation.
958 * \param sel Root of the selection subtree to process.
960 * Currently, this function only converts integer constants to reals
961 * within arithmetic expressions.
964 optimize_arithmetic_expressions(t_selelem *sel)
969 /* Do recursively for children. */
970 if (sel->type != SEL_SUBEXPRREF)
975 bOk = optimize_arithmetic_expressions(child);
984 if (sel->type != SEL_ARITHMETIC)
989 /* Convert integer constants to reals. */
993 if (child->v.type == INT_VALUE)
997 if (child->type != SEL_CONST)
999 gmx_impl("Non-constant integer expressions not implemented in arithmetic evaluation");
1003 r[0] = child->v.u.i[0];
1004 sfree(child->v.u.i);
1006 child->v.type = REAL_VALUE;
1008 else if (child->v.type != REAL_VALUE)
1010 gmx_bug("Internal error");
1013 child = child->next;
1019 /********************************************************************
1020 * EVALUATION PREPARATION COMPILER
1021 ********************************************************************/
1024 * Sets the evaluation functions for the selection (sub)tree.
1026 * \param[in,out] sel Root of the selection subtree to process.
1027 * \returns TRUE on success, FALSE if any subexpression fails.
1029 * This function sets the evaluation function (\c t_selelem::evaluate)
1030 * for the selection elements.
1033 init_item_evalfunc(t_selelem *sel)
1035 /* Process children. */
1036 if (sel->type != SEL_SUBEXPRREF)
1043 if (!init_item_evalfunc(child))
1047 child = child->next;
1051 /* Set the evaluation function */
1055 if (sel->v.type == GROUP_VALUE)
1057 sel->evaluate = &_gmx_sel_evaluate_static;
1061 case SEL_EXPRESSION:
1062 if (!(sel->flags & SEL_DYNAMIC) && sel->u.expr.method
1063 && sel->u.expr.method->init_frame)
1065 sel->flags |= SEL_INITFRAME;
1067 sel->evaluate = &_gmx_sel_evaluate_method;
1070 case SEL_ARITHMETIC:
1071 sel->evaluate = &_gmx_sel_evaluate_arithmetic;
1075 if (sel->v.type != NO_VALUE)
1077 sel->evaluate = &_gmx_sel_evaluate_modifier;
1082 switch (sel->u.boolt)
1084 case BOOL_NOT: sel->evaluate = &_gmx_sel_evaluate_not; break;
1085 case BOOL_AND: sel->evaluate = &_gmx_sel_evaluate_and; break;
1086 case BOOL_OR: sel->evaluate = &_gmx_sel_evaluate_or; break;
1088 gmx_impl("xor expressions not implemented");
1094 sel->evaluate = &_gmx_sel_evaluate_root;
1098 sel->evaluate = (sel->refcount == 2
1099 ? &_gmx_sel_evaluate_subexpr_simple
1100 : &_gmx_sel_evaluate_subexpr);
1103 case SEL_SUBEXPRREF:
1104 sel->name = sel->child->name;
1105 sel->evaluate = (sel->child->refcount == 2
1106 ? &_gmx_sel_evaluate_subexprref_simple
1107 : &_gmx_sel_evaluate_subexprref);
1115 * Sets the memory pool for selection elements that can use it.
1117 * \param sel Root of the selection subtree to process.
1118 * \param[in] mempool Memory pool to use.
1121 setup_memory_pooling(t_selelem *sel, gmx_sel_mempool_t *mempool)
1123 if (sel->type != SEL_SUBEXPRREF)
1130 if ((sel->type == SEL_BOOLEAN && (child->flags & SEL_DYNAMIC))
1131 || (sel->type == SEL_ARITHMETIC && child->type != SEL_CONST
1132 && !(child->flags & SEL_SINGLEVAL))
1133 || (sel->type == SEL_SUBEXPR && sel->refcount > 2))
1135 child->mempool = mempool;
1136 if (child->type == SEL_SUBEXPRREF
1137 && child->child->refcount == 2)
1139 child->child->child->mempool = mempool;
1142 setup_memory_pooling(child, mempool);
1143 child = child->next;
1149 * Prepares the selection (sub)tree for evaluation.
1151 * \param[in,out] sel Root of the selection subtree to prepare.
1153 * It also allocates memory for the \p sel->v.u.g or \p sel->v.u.p
1154 * structure if required.
1157 init_item_evaloutput(t_selelem *sel)
1159 assert(!(sel->child == NULL &&
1160 (sel->type == SEL_SUBEXPRREF || sel->type == SEL_SUBEXPR)));
1162 /* Process children. */
1163 if (sel->type != SEL_SUBEXPRREF)
1170 init_item_evaloutput(child);
1171 child = child->next;
1175 if (sel->type == SEL_SUBEXPR && sel->refcount == 2)
1177 sel->flags &= ~(SEL_ALLOCVAL | SEL_ALLOCDATA);
1178 if (sel->v.type == GROUP_VALUE || sel->v.type == POS_VALUE)
1180 _gmx_selvalue_setstore(&sel->v, sel->child->v.u.ptr);
1183 else if (sel->type == SEL_SUBEXPR
1184 && (sel->cdata->flags & SEL_CDATA_FULLEVAL))
1186 sel->evaluate = &_gmx_sel_evaluate_subexpr_staticeval;
1187 sel->cdata->evaluate = sel->evaluate;
1188 sel->child->mempool = NULL;
1189 sel->flags &= ~(SEL_ALLOCVAL | SEL_ALLOCDATA);
1190 if (sel->v.type == GROUP_VALUE || sel->v.type == POS_VALUE)
1192 _gmx_selvalue_setstore(&sel->v, sel->child->v.u.ptr);
1195 else if (sel->type == SEL_SUBEXPRREF && sel->child->refcount == 2)
1199 _gmx_selvalue_setstore(&sel->child->v, sel->v.u.ptr);
1200 _gmx_selelem_free_values(sel->child->child);
1201 sel->child->child->flags &= ~(SEL_ALLOCVAL | SEL_ALLOCDATA);
1202 sel->child->child->flags |= (sel->flags & SEL_ALLOCDATA);
1203 _gmx_selvalue_setstore(&sel->child->child->v, sel->v.u.ptr);
1205 else if (sel->v.type == GROUP_VALUE || sel->v.type == POS_VALUE)
1207 _gmx_selvalue_setstore(&sel->v, sel->child->child->v.u.ptr);
1209 sel->flags &= ~(SEL_ALLOCVAL | SEL_ALLOCDATA);
1212 /* Make sure that the group/position structure is allocated. */
1213 if (!sel->v.u.ptr && (sel->flags & SEL_ALLOCVAL))
1215 if (sel->v.type == GROUP_VALUE || sel->v.type == POS_VALUE)
1217 _gmx_selvalue_reserve(&sel->v, 1);
1224 /********************************************************************
1225 * COMPILER DATA INITIALIZATION
1226 ********************************************************************/
1229 * Allocates memory for the compiler data and initializes the structure.
1231 * \param sel Root of the selection subtree to process.
1234 init_item_compilerdata(t_selelem *sel)
1238 /* Allocate the compiler data structure */
1239 snew(sel->cdata, 1);
1241 /* Store the real evaluation method because the compiler will replace it */
1242 sel->cdata->evaluate = sel->evaluate;
1244 /* Initialize the flags */
1245 sel->cdata->flags = SEL_CDATA_STATICEVAL;
1246 if (!(sel->flags & SEL_DYNAMIC))
1248 sel->cdata->flags |= SEL_CDATA_STATIC;
1250 if (sel->type == SEL_SUBEXPR)
1252 sel->cdata->flags |= SEL_CDATA_EVALMAX;
1254 /* Set the full evaluation flag for subexpressions that require it;
1255 * the subexpression has already been initialized, so we can simply
1256 * access its compilation flags.*/
1257 if (sel->type == SEL_EXPRESSION || sel->type == SEL_MODIFIER)
1262 if (!(child->flags & SEL_ATOMVAL) && child->child)
1264 child->child->cdata->flags |= SEL_CDATA_FULLEVAL;
1266 child = child->next;
1269 else if (sel->type == SEL_ROOT && sel->child->type == SEL_SUBEXPRREF)
1271 sel->child->child->cdata->flags |= SEL_CDATA_FULLEVAL;
1274 /* Initialize children */
1275 if (sel->type != SEL_SUBEXPRREF)
1280 init_item_compilerdata(child);
1281 child = child->next;
1285 /* Determine whether we should evaluate the minimum or the maximum
1286 * for the children of this element. */
1287 if (sel->type == SEL_BOOLEAN)
1291 bEvalMax = (sel->u.boolt == BOOL_AND);
1297 child->cdata->flags |= SEL_CDATA_EVALMAX;
1299 else if (child->type == SEL_BOOLEAN && child->u.boolt == BOOL_NOT)
1301 child->child->cdata->flags |= SEL_CDATA_EVALMAX;
1303 child = child->next;
1306 else if (sel->type == SEL_EXPRESSION || sel->type == SEL_MODIFIER
1307 || sel->type == SEL_SUBEXPR)
1312 child->cdata->flags |= SEL_CDATA_EVALMAX;
1313 child = child->next;
1319 * Initializes the static evaluation flag for a selection subtree.
1321 * \param[in,out] sel Root of the selection subtree to process.
1323 * Sets the \c bStaticEval in the compiler data structure:
1324 * for any element for which the evaluation group may depend on the trajectory
1325 * frame, the flag is cleared.
1327 * reorder_gmx_boolean_static_children() should have been called.
1330 init_item_staticeval(t_selelem *sel)
1334 /* Subexpressions with full evaluation should always have bStaticEval,
1335 * so don't do anything if a reference to them is encountered. */
1336 if (sel->type == SEL_SUBEXPRREF
1337 && (sel->child->cdata->flags & SEL_CDATA_FULLEVAL))
1342 /* Propagate the bStaticEval flag to children if it is not set */
1343 if (!(sel->cdata->flags & SEL_CDATA_STATICEVAL))
1348 if ((sel->type != SEL_EXPRESSION && sel->type != SEL_MODIFIER)
1349 || (child->flags & SEL_ATOMVAL))
1351 if (child->cdata->flags & SEL_CDATA_STATICEVAL)
1353 child->cdata->flags &= ~SEL_CDATA_STATICEVAL;
1354 init_item_staticeval(child);
1357 child = child->next;
1360 else /* bStaticEval is set */
1362 /* For gmx_boolean expressions, any expression after the first dynamic
1363 * expression should not have bStaticEval. */
1364 if (sel->type == SEL_BOOLEAN)
1367 while (child && !(child->flags & SEL_DYNAMIC))
1369 child = child->next;
1373 child = child->next;
1377 child->cdata->flags &= ~SEL_CDATA_STATICEVAL;
1378 child = child->next;
1382 /* Process the children */
1386 init_item_staticeval(child);
1387 child = child->next;
1393 * Initializes compiler flags for subexpressions.
1395 * \param sel Root of the selection subtree to process.
1398 init_item_subexpr_flags(t_selelem *sel)
1400 if (sel->type == SEL_SUBEXPR)
1402 if (sel->refcount == 2)
1404 sel->cdata->flags |= SEL_CDATA_SIMPLESUBEXPR;
1406 else if (!(sel->cdata->flags & SEL_CDATA_FULLEVAL))
1408 sel->cdata->flags |= SEL_CDATA_COMMONSUBEXPR;
1411 else if (sel->type == SEL_SUBEXPRREF && sel->child->refcount == 2)
1413 sel->cdata->flags |= SEL_CDATA_SIMPLESUBEXPR;
1416 /* Process children, but only follow subexpression references if the
1417 * common subexpression flag needs to be propagated. */
1418 if (sel->type != SEL_SUBEXPRREF
1419 || ((sel->cdata->flags & SEL_CDATA_COMMONSUBEXPR)
1420 && sel->child->refcount > 2))
1422 t_selelem *child = sel->child;
1426 if (!(child->cdata->flags & SEL_CDATA_COMMONSUBEXPR))
1428 if (sel->type != SEL_EXPRESSION || (child->flags & SEL_ATOMVAL))
1430 child->cdata->flags |=
1431 (sel->cdata->flags & SEL_CDATA_COMMONSUBEXPR);
1433 init_item_subexpr_flags(child);
1435 child = child->next;
1441 * Initializes the gmin and gmax fields of the compiler data structure.
1443 * \param sel Root of the selection subtree to process.
1446 init_item_minmax_groups(t_selelem *sel)
1448 /* Process children. */
1449 if (sel->type != SEL_SUBEXPRREF)
1456 init_item_minmax_groups(child);
1457 child = child->next;
1461 /* Initialize the minimum and maximum evaluation groups. */
1462 if (sel->type != SEL_ROOT && sel->v.type != NO_VALUE)
1464 if (sel->v.type == GROUP_VALUE
1465 && (sel->cdata->flags & SEL_CDATA_STATIC))
1467 sel->cdata->gmin = sel->v.u.g;
1468 sel->cdata->gmax = sel->v.u.g;
1470 else if (sel->type == SEL_SUBEXPR
1471 && ((sel->cdata->flags & SEL_CDATA_SIMPLESUBEXPR)
1472 || (sel->cdata->flags & SEL_CDATA_FULLEVAL)))
1475 sel->cdata->gmin = sel->child->cdata->gmin;
1476 sel->cdata->gmax = sel->child->cdata->gmax;
1480 sel->cdata->flags |= SEL_CDATA_MINMAXALLOC;
1481 snew(sel->cdata->gmin, 1);
1482 snew(sel->cdata->gmax, 1);
1488 /********************************************************************
1489 * EVALUATION GROUP INITIALIZATION
1490 ********************************************************************/
1493 * Initializes evaluation groups for root items.
1495 * \param[in,out] sc Selection collection data.
1497 * The evaluation group of each \ref SEL_ROOT element corresponding to a
1498 * selection in \p sc is set to NULL. The evaluation grop for \ref SEL_ROOT
1499 * elements corresponding to subexpressions that need full evaluation is set
1503 initialize_evalgrps(gmx_ana_selcollection_t *sc)
1510 if (root->child->type != SEL_SUBEXPR
1511 || (root->child->v.type != GROUP_VALUE && !(root->flags & SEL_ATOMVAL)))
1513 gmx_ana_index_set(&root->u.cgrp, -1, 0, root->u.cgrp.name, 0);
1515 else if (root->child->cdata->flags & SEL_CDATA_FULLEVAL)
1517 gmx_ana_index_set(&root->u.cgrp, sc->gall.isize, sc->gall.index,
1518 root->u.cgrp.name, 0);
1525 /********************************************************************
1527 ********************************************************************/
1530 * Marks a subtree completely dynamic or undoes such a change.
1532 * \param sel Selection subtree to mark.
1533 * \param[in] bDynamic If TRUE, the \p bStatic flag of the whole
1534 * selection subtree is cleared. If FALSE, the flag is restored to
1535 * using \ref SEL_DYNAMIC.
1537 * Does not descend into parameters of methods unless the parameters
1538 * are evaluated for each atom.
1541 mark_subexpr_dynamic(t_selelem *sel, gmx_bool bDynamic)
1545 if (!bDynamic && !(sel->flags & SEL_DYNAMIC))
1547 sel->cdata->flags |= SEL_CDATA_STATIC;
1551 sel->cdata->flags &= ~SEL_CDATA_STATIC;
1556 if (sel->type != SEL_EXPRESSION || child->type != SEL_SUBEXPRREF
1557 || (child->u.param->flags & SPAR_ATOMVAL))
1559 mark_subexpr_dynamic(child, bDynamic);
1561 child = child->next;
1566 * Frees memory for subexpressions that are no longer needed.
1568 * \param sel Selection subtree to check.
1570 * Checks whether the subtree rooted at \p sel refers to any \ref SEL_SUBEXPR
1571 * elements that are not referred to by anything else except their own root
1572 * element. If such elements are found, all memory allocated for them is freed
1573 * except the actual element. The element is left because otherwise a dangling
1574 * pointer would be left at the root element, which is not traversed by this
1575 * function. Later compilation passes remove the stub elements.
1578 release_subexpr_memory(t_selelem *sel)
1580 if (sel->type == SEL_SUBEXPR)
1582 if (sel->refcount == 2)
1584 release_subexpr_memory(sel->child);
1586 _gmx_selelem_free_chain(sel->child);
1587 _gmx_selelem_free_values(sel);
1588 _gmx_selelem_free_exprdata(sel);
1589 _gmx_selelem_free_compiler_data(sel);
1600 release_subexpr_memory(child);
1601 child = child->next;
1607 * Makes an evaluated selection element static.
1609 * \param sel Selection element to make static.
1611 * The evaluated value becomes the value of the static element.
1612 * The element type is changed to SEL_CONST and the children are
1616 make_static(t_selelem *sel)
1618 /* If this is a subexpression reference and the data is stored in the
1619 * child, we transfer data ownership before doing anything else. */
1620 if (sel->type == SEL_SUBEXPRREF
1621 && (sel->cdata->flags & SEL_CDATA_SIMPLESUBEXPR))
1623 if (sel->child->child->flags & SEL_ALLOCDATA)
1625 sel->flags |= SEL_ALLOCDATA;
1626 sel->child->child->flags &= ~SEL_ALLOCDATA;
1628 if (sel->child->child->flags & SEL_ALLOCVAL)
1630 sel->flags |= SEL_ALLOCVAL;
1631 sel->v.nalloc = sel->child->child->v.nalloc;
1632 sel->child->child->flags &= ~SEL_ALLOCVAL;
1633 sel->child->child->v.nalloc = -1;
1636 /* When we reach here for parameter elements, the value is already
1637 * stored in the parent element, so make sure that it is not freed
1638 * through this element. */
1639 if (sel->type == SEL_SUBEXPRREF && sel->u.param)
1641 sel->u.param->val.nalloc = sel->v.nalloc;
1642 sel->flags &= ~(SEL_ALLOCVAL | SEL_ALLOCDATA);
1645 /* Free the children. */
1646 release_subexpr_memory(sel);
1647 _gmx_selelem_free_chain(sel->child);
1649 /* Free the expression data as it is no longer needed */
1650 _gmx_selelem_free_exprdata(sel);
1651 /* Make the item static */
1653 sel->type = SEL_CONST;
1654 sel->evaluate = NULL;
1655 sel->cdata->evaluate = NULL;
1656 /* Set the group value.
1657 * free_exprdata above frees the cgrp group, so we can just override it. */
1658 if (sel->v.type == GROUP_VALUE)
1660 gmx_ana_index_set(&sel->u.cgrp, sel->v.u.g->isize, sel->v.u.g->index, NULL, 0);
1665 * Evaluates a constant expression during analyze_static().
1667 * \param[in] data Evaluation data.
1668 * \param[in,out] sel Selection to process.
1669 * \param[in] g The evaluation group.
1670 * \returns 0 on success, a non-zero error code on error.
1673 process_const(gmx_sel_evaluate_t *data, t_selelem *sel, gmx_ana_index_t *g)
1678 if (sel->v.type == GROUP_VALUE)
1680 if (sel->cdata->evaluate)
1682 rc = sel->cdata->evaluate(data, sel, g);
1685 /* Other constant expressions do not need evaluation */
1690 * Sets the parameter value pointer for \ref SEL_SUBEXPRREF params.
1692 * \param[in,out] sel Selection to process.
1694 * Copies the value pointer of \p sel to \c sel->u.param if one is present
1695 * and should receive the value from the compiler
1696 * (most parameter values are handled during parsing).
1697 * If \p sel is not of type \ref SEL_SUBEXPRREF, or if \c sel->u.param is NULL,
1698 * the function does nothing.
1699 * Also, if the \c sel->u.param does not have \ref SPAR_VARNUM or
1700 * \ref SPAR_ATOMVAL, the function returns immediately.
1703 store_param_val(t_selelem *sel)
1705 /* Return immediately if there is no parameter. */
1706 if (sel->type != SEL_SUBEXPRREF || !sel->u.param)
1711 /* Or if the value does not need storing. */
1712 if (!(sel->u.param->flags & (SPAR_VARNUM | SPAR_ATOMVAL)))
1717 if (sel->v.type == INT_VALUE || sel->v.type == REAL_VALUE
1718 || sel->v.type == STR_VALUE)
1720 _gmx_selvalue_setstore(&sel->u.param->val, sel->v.u.ptr);
1725 * Handles the initialization of a selection method during analyze_static() pass.
1727 * \param[in,out] sel Selection element to process.
1728 * \param[in] top Topology structure.
1729 * \param[in] isize Size of the evaluation group for the element.
1730 * \returns 0 on success, a non-zero error code on return.
1732 * Calls sel_initfunc() (and possibly sel_outinitfunc()) to initialize the
1734 * If no \ref SPAR_ATOMVAL parameters are present, multiple initialization
1735 * is prevented by using \ref SEL_METHODINIT and \ref SEL_OUTINIT flags.
1738 init_method(t_selelem *sel, t_topology *top, int isize)
1744 /* Find out whether there are any atom-valued parameters */
1749 if (child->flags & SEL_ATOMVAL)
1753 child = child->next;
1756 /* Initialize the method */
1757 if (sel->u.expr.method->init
1758 && (bAtomVal || !(sel->flags & SEL_METHODINIT)))
1760 sel->flags |= SEL_METHODINIT;
1761 rc = sel->u.expr.method->init(top, sel->u.expr.method->nparams,
1762 sel->u.expr.method->param, sel->u.expr.mdata);
1768 if (bAtomVal || !(sel->flags & SEL_OUTINIT))
1770 sel->flags |= SEL_OUTINIT;
1771 if (sel->u.expr.method->outinit)
1773 rc = sel->u.expr.method->outinit(top, &sel->v, sel->u.expr.mdata);
1778 if (sel->v.type != POS_VALUE && sel->v.type != GROUP_VALUE
1779 && !(sel->flags & SEL_VARNUMVAL))
1781 alloc_selection_data(sel, isize, TRUE);
1786 alloc_selection_data(sel, isize, TRUE);
1787 if ((sel->flags & SEL_DYNAMIC)
1788 && sel->v.type != GROUP_VALUE && sel->v.type != POS_VALUE)
1792 /* If the method is char-valued, pre-allocate the strings. */
1793 if (sel->u.expr.method->flags & SMETH_CHARVAL)
1797 /* A sanity check */
1798 if (sel->v.type != STR_VALUE)
1800 gmx_bug("internal error");
1803 sel->flags |= SEL_ALLOCDATA;
1804 for (i = 0; i < isize; ++i)
1806 if (sel->v.u.s[i] == NULL)
1808 snew(sel->v.u.s[i], 2);
1813 /* Clear the values for dynamic output to avoid valgrind warnings. */
1814 if ((sel->flags & SEL_DYNAMIC) && sel->v.type == REAL_VALUE)
1818 for (i = 0; i < sel->v.nr; ++i)
1820 sel->v.u.r[i] = 0.0;
1829 * Evaluates the static part of a gmx_boolean expression.
1831 * \param[in] data Evaluation data.
1832 * \param[in,out] sel Boolean selection element whose children should be
1834 * \param[in] g The evaluation group.
1835 * \returns 0 on success, a non-zero error code on error.
1837 * reorder_item_static_children() should have been called.
1840 evaluate_gmx_boolean_static_part(gmx_sel_evaluate_t *data, t_selelem *sel,
1843 t_selelem *child, *next;
1846 /* Find the last static subexpression */
1848 while (child->next && (child->next->cdata->flags & SEL_CDATA_STATIC))
1850 child = child->next;
1852 if (!(child->cdata->flags & SEL_CDATA_STATIC))
1857 /* Evalute the static part if there is more than one expression */
1858 if (child != sel->child)
1862 rc = sel->cdata->evaluate(data, sel, g);
1867 /* Replace the subexpressions with the result */
1868 _gmx_selelem_free_chain(sel->child);
1870 child->type = SEL_CONST;
1871 child->flags = SEL_FLAGSSET | SEL_SINGLEVAL | SEL_ALLOCVAL | SEL_ALLOCDATA;
1872 _gmx_selelem_set_vtype(child, GROUP_VALUE);
1873 child->evaluate = NULL;
1874 _gmx_selvalue_reserve(&child->v, 1);
1875 gmx_ana_index_copy(child->v.u.g, sel->v.u.g, TRUE);
1876 init_item_compilerdata(child);
1877 init_item_minmax_groups(child);
1878 child->cdata->flags &= ~SEL_CDATA_STATICEVAL;
1879 child->cdata->flags |= sel->cdata->flags & SEL_CDATA_STATICEVAL;
1883 else if (child->evaluate)
1885 rc = child->evaluate(data, child, g);
1891 /* Set the evaluation function for the constant element.
1892 * We never need to evaluate the element again during compilation,
1893 * but we may need to evaluate the static part again if the
1894 * expression is not an OR with a static evaluation group.
1895 * If we reach here with a NOT expression, the NOT expression
1896 * is also static, and will be made a constant later, so don't waste
1897 * time copying the group. */
1898 child->evaluate = NULL;
1899 if (sel->u.boolt == BOOL_NOT
1900 || ((sel->cdata->flags & SEL_CDATA_STATICEVAL)
1901 && sel->u.boolt == BOOL_OR))
1903 child->cdata->evaluate = NULL;
1907 child->cdata->evaluate = &_gmx_sel_evaluate_static;
1908 /* The cgrp has only been allocated if it originated from an
1909 * external index group. In that case, we need special handling
1910 * to preserve the name of the group and to not leak memory.
1911 * If cgrp has been set in make_static(), it is not allocated,
1912 * and hence we can overwrite it safely. */
1913 if (child->u.cgrp.nalloc_index > 0)
1915 char *name = child->u.cgrp.name;
1916 gmx_ana_index_copy(&child->u.cgrp, child->v.u.g, FALSE);
1917 gmx_ana_index_squeeze(&child->u.cgrp);
1918 child->u.cgrp.name = name;
1922 gmx_ana_index_copy(&child->u.cgrp, child->v.u.g, TRUE);
1929 * Evaluates the minimum and maximum groups for a gmx_boolean expression.
1931 * \param[in] sel \ref SEL_BOOLEAN element currently being evaluated.
1932 * \param[in] g Group for which \p sel has been evaluated.
1933 * \param[out] gmin Largest subset of the possible values of \p sel.
1934 * \param[out] gmax Smallest superset of the possible values of \p sel.
1936 * This is a helper function for analyze_static() that is called for
1937 * dynamic \ref SEL_BOOLEAN elements after they have been evaluated.
1938 * It uses the minimum and maximum groups of the children to calculate
1939 * the minimum and maximum groups for \p sel, and also updates the static
1940 * part of \p sel (which is in the first child) if the children give
1943 * This function may allocate some extra memory for \p gmin and \p gmax,
1944 * but as these groups are freed at the end of analyze_static() (which is
1945 * reached shortly after this function returns), this should not be a major
1949 evaluate_gmx_boolean_minmax_grps(t_selelem *sel, gmx_ana_index_t *g,
1950 gmx_ana_index_t *gmin, gmx_ana_index_t *gmax)
1954 switch (sel->u.boolt)
1957 gmx_ana_index_reserve(gmin, g->isize);
1958 gmx_ana_index_reserve(gmax, g->isize);
1959 gmx_ana_index_difference(gmax, g, sel->child->cdata->gmin);
1960 gmx_ana_index_difference(gmin, g, sel->child->cdata->gmax);
1964 gmx_ana_index_copy(gmin, sel->child->cdata->gmin, TRUE);
1965 gmx_ana_index_copy(gmax, sel->child->cdata->gmax, TRUE);
1966 child = sel->child->next;
1967 while (child && gmax->isize > 0)
1969 gmx_ana_index_intersection(gmin, gmin, child->cdata->gmin);
1970 gmx_ana_index_intersection(gmax, gmax, child->cdata->gmax);
1971 child = child->next;
1973 /* Update the static part if other expressions limit it */
1974 if ((sel->child->cdata->flags & SEL_CDATA_STATIC)
1975 && sel->child->v.u.g->isize > gmax->isize)
1977 gmx_ana_index_copy(sel->child->v.u.g, gmax, FALSE);
1978 gmx_ana_index_squeeze(sel->child->v.u.g);
1979 if (sel->child->u.cgrp.isize > 0)
1981 gmx_ana_index_copy(&sel->child->u.cgrp, gmax, FALSE);
1982 gmx_ana_index_squeeze(&sel->child->u.cgrp);
1988 /* We can assume here that the gmin of children do not overlap
1989 * because of the way _gmx_sel_evaluate_or() works. */
1990 gmx_ana_index_reserve(gmin, g->isize);
1991 gmx_ana_index_reserve(gmax, g->isize);
1992 gmx_ana_index_copy(gmin, sel->child->cdata->gmin, FALSE);
1993 gmx_ana_index_copy(gmax, sel->child->cdata->gmax, FALSE);
1994 child = sel->child->next;
1995 while (child && gmin->isize < g->isize)
1997 gmx_ana_index_merge(gmin, gmin, child->cdata->gmin);
1998 gmx_ana_index_union(gmax, gmax, child->cdata->gmax);
1999 child = child->next;
2001 /* Update the static part if other expressions have static parts
2002 * that are not included. */
2003 if ((sel->child->cdata->flags & SEL_CDATA_STATIC)
2004 && sel->child->v.u.g->isize < gmin->isize)
2006 gmx_ana_index_reserve(sel->child->v.u.g, gmin->isize);
2007 gmx_ana_index_copy(sel->child->v.u.g, gmin, FALSE);
2008 if (sel->child->u.cgrp.nalloc_index > 0)
2010 /* Keep the name as in evaluate_boolean_static_part(). */
2011 char *name = sel->child->u.cgrp.name;
2012 gmx_ana_index_reserve(&sel->child->u.cgrp, gmin->isize);
2013 gmx_ana_index_copy(&sel->child->u.cgrp, gmin, FALSE);
2014 sel->child->u.cgrp.name = name;
2018 sel->child->u.cgrp.isize = sel->child->v.u.g->isize;
2023 case BOOL_XOR: /* Should not be reached */
2024 gmx_impl("xor expressions not implemented");
2030 * Evaluates the static parts of \p sel and analyzes the structure.
2032 * \param[in] data Evaluation data.
2033 * \param[in,out] sel Selection currently being evaluated.
2034 * \param[in] g Group for which \p sel should be evaluated.
2035 * \returns 0 on success, a non-zero error code on error.
2037 * This function is used as the replacement for the \c t_selelem::evaluate
2039 * It does the single most complex task in the compiler: after all elements
2040 * have been processed, the \p gmin and \p gmax fields of \p t_compiler_data
2041 * have been properly initialized, enough memory has been allocated for
2042 * storing the value of each expression, and the static parts of the
2043 * expressions have been evaluated.
2044 * The above is exactly true only for elements other than subexpressions:
2045 * another pass is required for subexpressions that are referred to more than
2046 * once and whose evaluation group is not known in advance.
2049 analyze_static(gmx_sel_evaluate_t *data, t_selelem *sel, gmx_ana_index_t *g)
2051 t_selelem *child, *next;
2055 if (sel->type != SEL_ROOT && g)
2057 alloc_selection_data(sel, g->isize, FALSE);
2060 bDoMinMax = (sel->cdata->flags & SEL_CDATA_MINMAXALLOC);
2061 if (sel->type != SEL_SUBEXPR && bDoMinMax)
2063 gmx_ana_index_deinit(sel->cdata->gmin);
2064 gmx_ana_index_deinit(sel->cdata->gmax);
2067 /* TODO: This switch is awfully long... */
2072 rc = process_const(data, sel, g);
2075 case SEL_EXPRESSION:
2078 rc = _gmx_sel_evaluate_method_params(data, sel, g);
2083 rc = init_method(sel, data->top, g ? g->isize : 0);
2088 if (!(sel->flags & SEL_DYNAMIC))
2090 rc = sel->cdata->evaluate(data, sel, g);
2091 if (rc == 0 && (sel->cdata->flags & SEL_CDATA_STATIC))
2098 /* Modifiers need to be evaluated even though they process
2099 * positions to get the modified output groups from the
2100 * maximum possible selections. */
2101 if (sel->type == SEL_MODIFIER)
2103 rc = sel->cdata->evaluate(data, sel, g);
2107 gmx_ana_index_copy(sel->cdata->gmax, g, TRUE);
2113 if (!(sel->flags & SEL_DYNAMIC))
2115 rc = sel->cdata->evaluate(data, sel, g);
2116 if (rc == 0 && (sel->cdata->flags & SEL_CDATA_STATIC))
2123 /* Evalute the static part if there is more than one expression */
2124 rc = evaluate_gmx_boolean_static_part(data, sel, g);
2130 /* Evaluate the selection.
2131 * If the type is gmx_boolean, we must explicitly handle the
2132 * static part evaluated in evaluate_gmx_boolean_static_part()
2133 * here because g may be larger. */
2134 if (sel->u.boolt == BOOL_AND && sel->child->type == SEL_CONST)
2136 rc = sel->cdata->evaluate(data, sel, sel->child->v.u.g);
2140 rc = sel->cdata->evaluate(data, sel, g);
2147 /* Evaluate minimal and maximal selections */
2148 evaluate_gmx_boolean_minmax_grps(sel, g, sel->cdata->gmin,
2153 case SEL_ARITHMETIC:
2154 rc = sel->cdata->evaluate(data, sel, g);
2159 if (!(sel->flags & SEL_DYNAMIC))
2161 if (sel->cdata->flags & SEL_CDATA_STATIC)
2168 gmx_ana_index_copy(sel->cdata->gmax, g, TRUE);
2173 rc = sel->cdata->evaluate(data, sel, g);
2177 if (sel->cdata->flags & (SEL_CDATA_SIMPLESUBEXPR | SEL_CDATA_FULLEVAL))
2179 rc = sel->cdata->evaluate(data, sel, g);
2180 _gmx_selvalue_setstore(&sel->v, sel->child->v.u.ptr);
2182 else if (sel->u.cgrp.isize == 0)
2185 gmx_ana_index_reserve(&sel->u.cgrp, g->isize);
2186 rc = sel->cdata->evaluate(data, sel, g);
2189 gmx_ana_index_copy(sel->cdata->gmin, sel->child->cdata->gmin, TRUE);
2190 gmx_ana_index_copy(sel->cdata->gmax, sel->child->cdata->gmax, TRUE);
2195 int isize = gmx_ana_index_difference_size(g, &sel->u.cgrp);
2198 isize += sel->u.cgrp.isize;
2199 gmx_ana_index_reserve(&sel->u.cgrp, isize);
2200 alloc_selection_data(sel, isize, FALSE);
2202 rc = sel->cdata->evaluate(data, sel, g);
2203 if (isize > 0 && bDoMinMax)
2205 gmx_ana_index_reserve(sel->cdata->gmin,
2206 sel->cdata->gmin->isize
2207 + sel->child->cdata->gmin->isize);
2208 gmx_ana_index_reserve(sel->cdata->gmax,
2209 sel->cdata->gmax->isize
2210 + sel->child->cdata->gmax->isize);
2211 gmx_ana_index_merge(sel->cdata->gmin, sel->cdata->gmin,
2212 sel->child->cdata->gmin);
2213 gmx_ana_index_merge(sel->cdata->gmax, sel->cdata->gmax,
2214 sel->child->cdata->gmax);
2219 case SEL_SUBEXPRREF:
2220 if (!g && !(sel->cdata->flags & SEL_CDATA_SIMPLESUBEXPR))
2222 /* The subexpression should have been evaluated if g is NULL
2223 * (i.e., this is a method parameter or a direct value of a
2225 if (sel->v.type == POS_VALUE)
2227 alloc_selection_pos_data(sel);
2231 alloc_selection_data(sel, sel->child->cdata->gmax->isize, TRUE);
2234 rc = sel->cdata->evaluate(data, sel, g);
2239 if ((sel->cdata->flags & SEL_CDATA_SIMPLESUBEXPR)
2240 && (sel->child->child->flags & SEL_ALLOCVAL))
2242 _gmx_selvalue_setstore(&sel->v, sel->child->child->v.u.ptr);
2244 /* Store the parameter value if required */
2245 store_param_val(sel);
2246 if (!(sel->flags & SEL_DYNAMIC))
2248 if (sel->cdata->flags & SEL_CDATA_STATIC)
2255 if ((sel->cdata->flags & SEL_CDATA_SIMPLESUBEXPR) || !g)
2257 gmx_ana_index_copy(sel->cdata->gmin, sel->child->cdata->gmin, TRUE);
2258 gmx_ana_index_copy(sel->cdata->gmax, sel->child->cdata->gmax, TRUE);
2262 gmx_ana_index_reserve(sel->cdata->gmin,
2263 min(g->isize, sel->child->cdata->gmin->isize));
2264 gmx_ana_index_reserve(sel->cdata->gmax,
2265 min(g->isize, sel->child->cdata->gmax->isize));
2266 gmx_ana_index_intersection(sel->cdata->gmin,
2267 sel->child->cdata->gmin, g);
2268 gmx_ana_index_intersection(sel->cdata->gmax,
2269 sel->child->cdata->gmax, g);
2274 /* Exit if there was some problem */
2280 /* Update the minimal and maximal evaluation groups */
2283 gmx_ana_index_squeeze(sel->cdata->gmin);
2284 gmx_ana_index_squeeze(sel->cdata->gmax);
2285 sfree(sel->cdata->gmin->name);
2286 sfree(sel->cdata->gmax->name);
2287 sel->cdata->gmin->name = NULL;
2288 sel->cdata->gmax->name = NULL;
2291 /* Replace the result of the evaluation */
2292 /* This is not necessary for subexpressions or for gmx_boolean negations
2293 * because the evaluation function already has done it properly. */
2294 if (sel->v.type == GROUP_VALUE && (sel->flags & SEL_DYNAMIC)
2295 && sel->type != SEL_SUBEXPR
2296 && !(sel->type == SEL_BOOLEAN && sel->u.boolt == BOOL_NOT))
2298 if (sel->cdata->flags & SEL_CDATA_EVALMAX)
2300 gmx_ana_index_copy(sel->v.u.g, sel->cdata->gmax, FALSE);
2304 gmx_ana_index_copy(sel->v.u.g, sel->cdata->gmin, FALSE);
2312 /********************************************************************
2313 * EVALUATION GROUP INITIALIZATION
2314 ********************************************************************/
2317 * Initializes the evaluation group for a \ref SEL_ROOT element.
2319 * \param root Root element to initialize.
2320 * \param[in] gall Group of all atoms.
2322 * Checks whether it is necessary to evaluate anything through the root
2323 * element, and either clears the evaluation function or initializes the
2327 init_root_item(t_selelem *root, gmx_ana_index_t *gall)
2333 /* Subexpressions with non-static evaluation group should not be
2334 * evaluated by the root, and neither should be single-reference
2335 * subexpressions that don't evaluate for all atoms. */
2336 if (expr->type == SEL_SUBEXPR
2337 && (!(root->child->cdata->flags & SEL_CDATA_STATICEVAL)
2338 || ((root->child->cdata->flags & SEL_CDATA_SIMPLESUBEXPR)
2339 && !(root->child->cdata->flags & SEL_CDATA_FULLEVAL))))
2341 root->evaluate = NULL;
2344 root->cdata->evaluate = NULL;
2348 /* Set the evaluation group */
2349 name = root->u.cgrp.name;
2352 /* Non-atom-valued non-group expressions don't care about the group, so
2353 * don't allocate any memory for it. */
2354 if ((expr->flags & SEL_VARNUMVAL)
2355 || ((expr->flags & SEL_SINGLEVAL) && expr->v.type != GROUP_VALUE))
2357 gmx_ana_index_set(&root->u.cgrp, -1, NULL, NULL, 0);
2359 else if (expr->cdata->gmax->isize == gall->isize)
2361 /* Save some memory by only referring to the global group. */
2362 gmx_ana_index_set(&root->u.cgrp, gall->isize, gall->index, NULL, 0);
2366 gmx_ana_index_copy(&root->u.cgrp, expr->cdata->gmax, TRUE);
2368 /* For selections, store the maximum group for
2369 * gmx_ana_selcollection_evaluate_fin() as the value of the root
2370 * element (unused otherwise). */
2371 if (expr->type != SEL_SUBEXPR && expr->v.u.p->g)
2373 t_selelem *child = expr;
2375 /* TODO: This code is copied from parsetree.c; it would be better
2376 * to have this hardcoded only in one place. */
2377 while (child->type == SEL_MODIFIER)
2379 child = child->child;
2380 if (child->type == SEL_SUBEXPRREF)
2382 child = child->child->child;
2385 if (child->type == SEL_SUBEXPRREF)
2387 child = child->child->child;
2389 if (child->child->flags & SEL_DYNAMIC)
2391 _gmx_selelem_set_vtype(root, GROUP_VALUE);
2392 root->flags |= (SEL_ALLOCVAL | SEL_ALLOCDATA);
2393 _gmx_selvalue_reserve(&root->v, 1);
2394 gmx_ana_index_copy(root->v.u.g, expr->v.u.p->g, TRUE);
2400 gmx_ana_index_clear(&root->u.cgrp);
2402 root->u.cgrp.name = name;
2406 /********************************************************************
2407 * FINAL SUBEXPRESSION OPTIMIZATION
2408 ********************************************************************/
2411 * Optimizes subexpression evaluation.
2413 * \param sel Root of the selection subtree to process.
2415 * Optimizes away some unnecessary evaluation of subexpressions that are only
2419 postprocess_item_subexpressions(t_selelem *sel)
2421 assert(!(sel->child == NULL &&
2422 (sel->type == SEL_SUBEXPRREF || sel->type == SEL_SUBEXPR)));
2424 /* Process children. */
2425 if (sel->type != SEL_SUBEXPRREF)
2432 postprocess_item_subexpressions(child);
2433 child = child->next;
2437 /* Replace the evaluation function of statically evaluated subexpressions
2438 * for which the static group was not known in advance. */
2439 if (sel->type == SEL_SUBEXPR && sel->refcount > 2
2440 && (sel->cdata->flags & SEL_CDATA_STATICEVAL)
2441 && !(sel->cdata->flags & SEL_CDATA_FULLEVAL))
2445 /* We need to free memory allocated for the group, because it is no
2446 * longer needed (and would be lost on next call to the evaluation
2447 * function). But we need to preserve the name. */
2448 name = sel->u.cgrp.name;
2449 gmx_ana_index_deinit(&sel->u.cgrp);
2450 sel->u.cgrp.name = name;
2452 sel->evaluate = &_gmx_sel_evaluate_subexpr_staticeval;
2453 sel->cdata->evaluate = sel->evaluate;
2455 _gmx_selelem_free_values(sel->child);
2456 sel->child->mempool = NULL;
2457 _gmx_selvalue_setstore(&sel->child->v, sel->v.u.ptr);
2458 sel->child->flags &= ~(SEL_ALLOCVAL | SEL_ALLOCDATA);
2461 /* Adjust memory allocation flags for subexpressions that are used only
2462 * once. This is not strictly necessary, but we do it to have the memory
2463 * managed consistently for all types of subexpressions. */
2464 if (sel->type == SEL_SUBEXPRREF
2465 && (sel->cdata->flags & SEL_CDATA_SIMPLESUBEXPR))
2467 if (sel->child->child->flags & SEL_ALLOCVAL)
2469 sel->flags |= SEL_ALLOCVAL;
2470 sel->flags |= (sel->child->child->flags & SEL_ALLOCDATA);
2471 sel->v.nalloc = sel->child->child->v.nalloc;
2472 sel->child->child->flags &= ~(SEL_ALLOCVAL | SEL_ALLOCDATA);
2473 sel->child->child->v.nalloc = -1;
2477 /* Do the same for subexpressions that are evaluated at once for all atoms. */
2478 if (sel->type == SEL_SUBEXPR
2479 && !(sel->cdata->flags & SEL_CDATA_SIMPLESUBEXPR)
2480 && (sel->cdata->flags & SEL_CDATA_FULLEVAL))
2482 sel->flags |= SEL_ALLOCVAL;
2483 sel->flags |= (sel->child->flags & SEL_ALLOCDATA);
2484 sel->v.nalloc = sel->child->v.nalloc;
2485 sel->child->flags &= ~(SEL_ALLOCVAL | SEL_ALLOCDATA);
2486 sel->child->v.nalloc = -1;
2491 /********************************************************************
2492 * COM CALCULATION INITIALIZATION
2493 ********************************************************************/
2496 * Initializes COM/COG calculation for method expressions that require it.
2498 * \param sel Selection subtree to process.
2499 * \param[in,out] pcc Position calculation collection to use.
2500 * \param[in] type Default position calculation type.
2501 * \param[in] flags Flags for default position calculation.
2502 * \returns 0 on success, a non-zero error code on error.
2504 * Searches recursively through the selection tree for dynamic
2505 * \ref SEL_EXPRESSION elements that define the \c gmx_ana_selmethod_t::pupdate
2507 * For each such element found, position calculation is initialized
2508 * for the maximal evaluation group.
2509 * The type of the calculation is determined by \p type and \p flags.
2510 * No calculation is initialized if \p type equals \ref POS_ATOM and
2511 * the method also defines the \c gmx_ana_selmethod_t::update method.
2514 init_item_comg(t_selelem *sel, gmx_ana_poscalc_coll_t *pcc,
2515 e_poscalc_t type, int flags)
2520 /* Initialize COM calculation for dynamic selections now that we know the maximal evaluation group */
2521 if (sel->type == SEL_EXPRESSION && sel->u.expr.method
2522 && sel->u.expr.method->pupdate)
2524 if (!sel->u.expr.method->update || type != POS_ATOM)
2526 /* Create a default calculation if one does not yet exist */
2529 if (!(sel->cdata->flags & SEL_CDATA_STATICEVAL))
2531 cflags |= POS_DYNAMIC;
2533 if (!sel->u.expr.pc)
2536 rc = gmx_ana_poscalc_create(&sel->u.expr.pc, pcc, type, cflags);
2544 gmx_ana_poscalc_set_flags(sel->u.expr.pc, cflags);
2546 gmx_ana_poscalc_set_maxindex(sel->u.expr.pc, sel->cdata->gmax);
2547 snew(sel->u.expr.pos, 1);
2548 gmx_ana_poscalc_init_pos(sel->u.expr.pc, sel->u.expr.pos);
2552 /* Call recursively for all children unless the children have already been processed */
2553 if (sel->type != SEL_SUBEXPRREF)
2558 rc = init_item_comg(child, pcc, type, flags);
2563 child = child->next;
2570 /********************************************************************
2571 * COMPILER DATA FREEING
2572 ********************************************************************/
2575 * Frees the allocated compiler data recursively.
2577 * \param sel Root of the selection subtree to process.
2579 * Frees the data allocated for the compilation process.
2582 free_item_compilerdata(t_selelem *sel)
2586 /* Free compilation data */
2587 _gmx_selelem_free_compiler_data(sel);
2589 /* Call recursively for all children unless the children have already been processed */
2590 if (sel->type != SEL_SUBEXPRREF)
2595 free_item_compilerdata(child);
2596 child = child->next;
2602 /********************************************************************
2603 * MASS AND CHARGE CALCULATION
2604 ********************************************************************/
2607 * Initializes total masses and charges for selections.
2609 * \param[in] top Topology information.
2610 * \param[in] ngrps Number of elements in the \p sel array.
2611 * \param[in,out] sel Array of selections to update.
2612 * \param[in] bMaskOnly TRUE if the positions will always be calculated
2613 * for all atoms, i.e., the masses/charges do not change.
2616 calculate_mass_charge(t_topology *top, int ngrps, gmx_ana_selection_t *sel[],
2621 for (g = 0; g < ngrps; ++g)
2623 sel[g]->g = sel[g]->p.g;
2624 snew(sel[g]->orgm, sel[g]->p.nr);
2625 snew(sel[g]->orgq, sel[g]->p.nr);
2626 for (b = 0; b < sel[g]->p.nr; ++b)
2628 sel[g]->orgq[b] = 0;
2631 sel[g]->orgm[b] = 0;
2632 for (i = sel[g]->p.m.mapb.index[b]; i < sel[g]->p.m.mapb.index[b+1]; ++i)
2634 sel[g]->orgm[b] += top->atoms.atom[sel[g]->g->index[i]].m;
2635 sel[g]->orgq[b] += top->atoms.atom[sel[g]->g->index[i]].q;
2640 sel[g]->orgm[b] = 1;
2643 if (sel[g]->bDynamic && !bMaskOnly)
2645 snew(sel[g]->m, sel[g]->p.nr);
2646 snew(sel[g]->q, sel[g]->p.nr);
2647 for (b = 0; b < sel[g]->p.nr; ++b)
2649 sel[g]->m[b] = sel[g]->orgm[b];
2650 sel[g]->q[b] = sel[g]->orgq[b];
2655 sel[g]->m = sel[g]->orgm;
2656 sel[g]->q = sel[g]->orgq;
2662 /********************************************************************
2663 * MAIN COMPILATION FUNCTION
2664 ********************************************************************/
2667 * \param[in,out] sc Selection collection to debug.
2668 * \param[in] bDebug If TRUE, later call to gmx_ana_selcollection_compile()
2669 * will print out intermediate selection trees.
2672 gmx_ana_selcollection_set_compile_debug(gmx_ana_selcollection_t *sc, gmx_bool bDebug)
2674 sc->bDebugCompile = bDebug;
2678 * \param[in,out] sc Selection collection to be compiled.
2679 * \returns 0 on successful compilation, a non-zero error code on error.
2681 * Before compilation, the selection collection should have been initialized
2682 * with gmx_ana_selcollection_parse_*().
2683 * The compiled selection collection can be passed to
2684 * gmx_ana_selcollection_evaluate() to evaluate the selection for a frame.
2685 * If an error occurs, \p sc is cleared.
2687 * The covered fraction information in \p sc is initialized to
2691 gmx_ana_selcollection_compile(gmx_ana_selcollection_t *sc)
2693 gmx_sel_evaluate_t evaldata;
2699 rc = _gmx_sel_mempool_create(&sc->mempool);
2704 _gmx_sel_evaluate_init(&evaldata, sc->mempool, &sc->gall,
2705 sc->top, NULL, NULL);
2707 /* Clear the symbol table because it is not possible to parse anything
2708 * after compilation, and variable references in the symbol table can
2709 * also mess up the compilation and/or become invalid.
2711 _gmx_selcollection_clear_symtab(sc);
2713 /* Remove any unused variables. */
2714 sc->root = remove_unused_subexpressions(sc->root);
2715 /* Extract subexpressions into separate roots */
2716 sc->root = extract_subexpressions(sc->root);
2718 /* Initialize the evaluation callbacks and process the tree structure
2719 * to conform to the expectations of the callback functions. */
2720 /* Also, initialize and allocate the compiler data structure */
2724 /* Process gmx_boolean and arithmetic expressions. */
2725 optimize_gmx_boolean_expressions(item);
2726 reorder_gmx_boolean_static_children(item);
2727 if (!optimize_arithmetic_expressions(item))
2729 /* FIXME: Clean up the collection */
2732 /* Initialize evaluation function. */
2733 if (!init_item_evalfunc(item))
2735 /* FIXME: Clean up the collection */
2738 setup_memory_pooling(item, sc->mempool);
2739 /* Initialize the compiler data */
2740 init_item_compilerdata(item);
2741 init_item_staticeval(item);
2744 /* Initialize subexpression flags and evaluation output.
2745 * Requires compiler flags for the full tree. */
2749 init_item_subexpr_flags(item);
2750 init_item_evaloutput(item);
2753 /* Initialize minimum/maximum index groups.
2754 * Requires evaluation output for the full tree. */
2758 init_item_minmax_groups(item);
2761 /* Initialize the evaluation index groups */
2762 initialize_evalgrps(sc);
2764 if (sc->bDebugCompile)
2766 fprintf(stderr, "\nTree after initial compiler processing:\n");
2767 gmx_ana_selcollection_print_tree(stderr, sc, FALSE);
2770 /* Evaluate all static parts of the selection and analyze the tree
2771 * to allocate enough memory to store the value of each dynamic subtree. */
2775 if (item->child->cdata->flags & SEL_CDATA_COMMONSUBEXPR)
2777 mark_subexpr_dynamic(item->child, TRUE);
2779 set_evaluation_function(item, &analyze_static);
2780 rc = item->evaluate(&evaldata, item, NULL);
2783 /* FIXME: Clean up the collection */
2789 /* At this point, static subexpressions no longer have references to them,
2790 * so they can be removed. */
2791 sc->root = remove_unused_subexpressions(sc->root);
2793 if (sc->bDebugCompile)
2795 fprintf(stderr, "\nTree after first analysis pass:\n");
2796 gmx_ana_selcollection_print_tree(stderr, sc, FALSE);
2799 /* Do a second pass to evaluate static parts of common subexpressions */
2803 if (item->child->cdata->flags & SEL_CDATA_COMMONSUBEXPR)
2805 gmx_bool bMinMax = item->child->cdata->flags & SEL_CDATA_MINMAXALLOC;
2807 mark_subexpr_dynamic(item->child, FALSE);
2808 item->child->u.cgrp.isize = 0;
2809 /* We won't clear item->child->v.u.g here, because it may
2810 * be static, and hence actually point to item->child->cdata->gmax,
2811 * which is used below. We could also check whether this is the
2812 * case and only clear the group otherwise, but because the value
2813 * is actually overwritten immediately in the evaluate call, we
2814 * won't, because similar problems may arise if gmax handling ever
2815 * changes and the check were not updated.
2816 * For the same reason, we clear the min/max flag so that the
2817 * evaluation group doesn't get messed up. */
2818 set_evaluation_function(item, &analyze_static);
2819 item->child->cdata->flags &= ~SEL_CDATA_MINMAXALLOC;
2820 rc = item->evaluate(&evaldata, item->child, item->child->cdata->gmax);
2823 item->child->cdata->flags |= SEL_CDATA_MINMAXALLOC;
2827 /* FIXME: Clean up the collection */
2834 /* We need a yet another pass of subexpression removal to remove static
2835 * subexpressions referred to by common dynamic subexpressions. */
2836 sc->root = remove_unused_subexpressions(sc->root);
2838 if (sc->bDebugCompile)
2840 fprintf(stderr, "\nTree after second analysis pass:\n");
2841 gmx_ana_selcollection_print_tree(stderr, sc, FALSE);
2844 /* Initialize evaluation groups, position calculations for methods, perform
2845 * some final optimization, and free the memory allocated for the
2847 /* By default, use whole residues/molecules. */
2848 flags = POS_COMPLWHOLE;
2849 rc = gmx_ana_poscalc_type_from_enum(sc->rpost, &post, &flags);
2852 gmx_bug("invalid default reference position type");
2853 /* FIXME: Clean up the collection */
2859 init_root_item(item, &sc->gall);
2860 postprocess_item_subexpressions(item);
2861 rc = init_item_comg(item, sc->pcc, post, flags);
2864 /* FIXME: Clean up the collection */
2867 free_item_compilerdata(item);
2871 /* Allocate memory for the evaluation memory pool. */
2872 rc = _gmx_sel_mempool_reserve(sc->mempool, 0);
2878 /* Finish up by calculating total masses and charges. */
2879 calculate_mass_charge(sc->top, sc->nr, sc->sel, sc->bMaskOnly);