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37 * Implements functions in selelem.h.
39 * \author Teemu Murtola <teemu.murtola@gmail.com>
40 * \ingroup module_selection
44 #include "gromacs/selection/indexutil.h"
45 #include "gromacs/selection/poscalc.h"
46 #include "gromacs/selection/position.h"
47 #include "gromacs/selection/selmethod.h"
48 #include "gromacs/utility/exceptions.h"
49 #include "gromacs/utility/gmxassert.h"
50 #include "gromacs/utility/smalloc.h"
51 #include "gromacs/utility/stringutil.h"
56 #include "selmethod.h"
59 * \param[in] sel Selection for which the string is requested
60 * \returns Pointer to a string that corresponds to \p sel->type.
62 * The return value points to a string constant and should not be \p free'd.
64 * The function returns NULL if \p sel->type is not one of the valid values.
67 _gmx_selelem_type_str(const gmx::SelectionTreeElement &sel)
72 case SEL_CONST: p = "CONST"; break;
73 case SEL_EXPRESSION: p = "EXPR"; break;
74 case SEL_BOOLEAN: p = "BOOL"; break;
75 case SEL_ARITHMETIC: p = "ARITH"; break;
76 case SEL_ROOT: p = "ROOT"; break;
77 case SEL_SUBEXPR: p = "SUBEXPR"; break;
78 case SEL_SUBEXPRREF: p = "REF"; break;
79 case SEL_GROUPREF: p = "GROUPREF"; break;
80 case SEL_MODIFIER: p = "MODIFIER"; break;
81 // No default clause so we intentionally get compiler errors
82 // if new selection choices are added later.
88 * \param[in] val Value structore for which the string is requested.
89 * \returns Pointer to a string that corresponds to \p val->type,
90 * NULL if the type value is invalid.
92 * The return value points to a string constant and should not be \p free'd.
95 _gmx_sel_value_type_str(const gmx_ana_selvalue_t *val)
100 case NO_VALUE: p = "NONE"; break;
101 case INT_VALUE: p = "INT"; break;
102 case REAL_VALUE: p = "REAL"; break;
103 case STR_VALUE: p = "STR"; break;
104 case POS_VALUE: p = "VEC"; break;
105 case GROUP_VALUE: p = "GROUP"; break;
106 // No default clause so we intentionally get compiler errors
107 // if new selection choices are added later.
112 /*! \copydoc _gmx_selelem_type_str() */
114 _gmx_selelem_boolean_type_str(const gmx::SelectionTreeElement &sel)
116 const char *p = NULL;
119 case BOOL_NOT: p = "NOT"; break;
120 case BOOL_AND: p = "AND"; break;
121 case BOOL_OR: p = "OR"; break;
122 case BOOL_XOR: p = "XOR"; break;
123 // No default clause so we intentionally get compiler errors
124 // if new selection choices are added later.
133 SelectionTreeElement::SelectionTreeElement(e_selelem_t type)
136 this->flags = (type != SEL_ROOT) ? SEL_ALLOCVAL : 0;
137 if (type == SEL_BOOLEAN)
139 this->v.type = GROUP_VALUE;
140 this->flags |= SEL_ALLOCDATA;
144 this->v.type = NO_VALUE;
146 _gmx_selvalue_clear(&this->v);
147 std::memset(&this->u, 0, sizeof(this->u));
148 this->evaluate = NULL;
149 this->mempool = NULL;
153 SelectionTreeElement::~SelectionTreeElement()
155 /* Free the children.
156 * Must be done before freeing other data, because the children may hold
157 * references to data in this element. */
161 freeExpressionData();
165 void SelectionTreeElement::freeValues()
168 if ((flags & SEL_ALLOCDATA) && v.u.ptr)
170 /* The number of position/group structures is constant, so the
171 * backup of using sel->v.nr should work for them.
172 * For strings, we report an error if we don't know the allocation
174 int n = (v.nalloc > 0) ? v.nalloc : v.nr;
178 GMX_RELEASE_ASSERT(v.nalloc != 0,
179 "SEL_ALLOCDATA should only be set for allocated "
181 for (int i = 0; i < n; ++i)
187 for (int i = 0; i < n; ++i)
189 gmx_ana_index_deinit(&v.u.g[i]);
192 default: /* No special handling for other types */
198 if (v.type == POS_VALUE)
207 _gmx_selvalue_setstore(&v, NULL);
208 if (type == SEL_SUBEXPRREF && u.param)
210 u.param->val.u.ptr = NULL;
215 SelectionTreeElement::freeExpressionData()
217 if (type == SEL_EXPRESSION || type == SEL_MODIFIER)
219 _gmx_selelem_free_method(u.expr.method, u.expr.mdata);
221 u.expr.method = NULL;
222 /* Free position data */
225 /* Free position calculation data */
228 gmx_ana_poscalc_free(u.expr.pc);
232 if (type == SEL_ARITHMETIC)
234 sfree(u.arith.opstr);
235 u.arith.opstr = NULL;
237 if (type == SEL_SUBEXPR || type == SEL_ROOT
238 || (type == SEL_CONST && v.type == GROUP_VALUE))
240 gmx_ana_index_deinit(&u.cgrp);
242 if (type == SEL_GROUPREF)
248 void SelectionTreeElement::mempoolReserve(int count)
257 v.u.i = static_cast<int *>(
258 _gmx_sel_mempool_alloc(mempool, sizeof(*v.u.i)*count));
262 v.u.r = static_cast<real *>(
263 _gmx_sel_mempool_alloc(mempool, sizeof(*v.u.r)*count));
267 _gmx_sel_mempool_alloc_group(mempool, v.u.g, count);
271 GMX_THROW(gmx::InternalError("Memory pooling not implemented for requested type"));
275 void SelectionTreeElement::mempoolRelease()
285 _gmx_sel_mempool_free(mempool, v.u.ptr);
286 _gmx_selvalue_setstore(&v, NULL);
292 _gmx_sel_mempool_free_group(mempool, v.u.g);
297 GMX_THROW(gmx::InternalError("Memory pooling not implemented for requested type"));
301 void SelectionTreeElement::fillNameIfMissing(const char *selectionText)
303 GMX_RELEASE_ASSERT(type == SEL_ROOT,
304 "Should not be called for non-root elements");
307 // Check whether the actual selection given was from an external group,
308 // and if so, use the name of the external group.
309 SelectionTreeElementPointer child = this->child;
310 while (child->type == SEL_MODIFIER)
312 if (!child->child || child->child->type != SEL_SUBEXPRREF
313 || !child->child->child)
317 child = child->child->child;
319 if (child->type == SEL_EXPRESSION
320 && child->child && child->child->type == SEL_SUBEXPRREF
321 && child->child->child)
323 if (child->child->child->type == SEL_CONST
324 && child->child->child->v.type == GROUP_VALUE)
326 setName(child->child->child->name());
329 // If the group reference is still unresolved, leave the name empty
330 // and fill it later.
331 if (child->child->child->type == SEL_GROUPREF)
336 // If there still is no name, use the selection string.
337 setName(selectionText);
341 void SelectionTreeElement::checkUnsortedAtoms(
342 bool bUnsortedAllowed, ExceptionInitializer *errors) const
344 const bool bUnsortedSupported
345 = (type == SEL_CONST && v.type == GROUP_VALUE)
346 || type == SEL_ROOT || type == SEL_SUBEXPR || type == SEL_SUBEXPRREF
347 // TODO: Consolidate.
348 || type == SEL_MODIFIER
349 || (type == SEL_EXPRESSION && (u.expr.method->flags & SMETH_ALLOW_UNSORTED));
351 // TODO: For some complicated selections, this may result in the same
352 // index group reference being flagged as an error multiple times for the
354 SelectionTreeElementPointer child = this->child;
357 child->checkUnsortedAtoms(bUnsortedAllowed && bUnsortedSupported,
362 // The logic here is simplified by the fact that only constant groups can
363 // currently be the root cause of SEL_UNSORTED being set, so only those
364 // need to be considered in triggering the error.
365 if (!bUnsortedAllowed && (flags & SEL_UNSORTED)
366 && type == SEL_CONST && v.type == GROUP_VALUE)
368 std::string message = formatString(
369 "Group '%s' cannot be used in selections except "
370 "as a full value of the selection, "
371 "because atom indices in it are not sorted and/or "
372 "it contains duplicate atoms.",
374 errors->addNested(InconsistentInputError(message));
378 void SelectionTreeElement::resolveIndexGroupReference(gmx_ana_indexgrps_t *grps)
380 GMX_RELEASE_ASSERT(type == SEL_GROUPREF,
381 "Should only be called for index group reference elements");
384 std::string message = formatString(
385 "Cannot match '%s', because index groups are not available.",
387 GMX_THROW(InconsistentInputError(message));
390 gmx_ana_index_t foundGroup;
391 std::string foundName;
392 if (u.gref.name != NULL)
394 if (!gmx_ana_indexgrps_find(&foundGroup, &foundName, grps, u.gref.name))
396 std::string message = formatString(
397 "Cannot match '%s', because no such index group can be found.",
399 GMX_THROW(InconsistentInputError(message));
404 if (!gmx_ana_indexgrps_extract(&foundGroup, &foundName, grps, u.gref.id))
406 std::string message = formatString(
407 "Cannot match '%s', because no such index group can be found.",
409 GMX_THROW(InconsistentInputError(message));
413 if (!gmx_ana_index_check_sorted(&foundGroup))
415 flags |= SEL_UNSORTED;
420 gmx_ana_index_set(&u.cgrp, foundGroup.isize, foundGroup.index,
421 foundGroup.nalloc_index);
428 * \param[in,out] sel Selection element to set the type for.
429 * \param[in] vtype Value type for the selection element.
431 * If the new type is \ref GROUP_VALUE or \ref POS_VALUE, the
432 * \ref SEL_ALLOCDATA flag is also set.
434 * This function should only be called at most once for each element,
435 * preferably right after calling _gmx_selelem_create().
438 _gmx_selelem_set_vtype(const gmx::SelectionTreeElementPointer &sel,
441 GMX_RELEASE_ASSERT(sel->type != SEL_BOOLEAN || vtype == GROUP_VALUE,
442 "Boolean elements must have a group value");
443 GMX_RELEASE_ASSERT(sel->v.type == NO_VALUE || vtype == sel->v.type,
444 "_gmx_selelem_set_vtype() called more than once");
446 if (vtype == GROUP_VALUE || vtype == POS_VALUE)
448 sel->flags |= SEL_ALLOCDATA;
453 * \param[in] method Method to free.
454 * \param[in] mdata Method data to free.
457 _gmx_selelem_free_method(gmx_ana_selmethod_t *method, void *mdata)
459 sel_freefunc free_func = NULL;
461 /* Save the pointer to the free function. */
462 if (method && method->free)
464 free_func = method->free;
467 /* Free the method itself.
468 * Has to be done before freeing the method data, because parameter
469 * values are typically stored in the method data, and here we may
475 /* Free the memory allocated for the parameters that are not managed
476 * by the selection method itself. */
477 for (i = 0; i < method->nparams; ++i)
479 gmx_ana_selparam_t *param = &method->param[i];
481 if (param->val.u.ptr)
483 if (param->val.type == GROUP_VALUE)
485 for (j = 0; j < param->val.nr; ++j)
487 gmx_ana_index_deinit(¶m->val.u.g[j]);
490 else if (param->val.type == POS_VALUE)
492 if (param->val.nalloc > 0)
494 delete[] param->val.u.p;
495 _gmx_selvalue_setstore(¶m->val, NULL);
499 if (param->val.nalloc > 0)
501 sfree(param->val.u.ptr);
505 sfree(method->param);
508 /* Free method data. */
523 * \param[in] fp File handle to receive the output.
524 * \param[in] sel Root of the selection subtree to print.
525 * \param[in] bValues If true, the evaluated values of selection elements
526 * are printed as well.
527 * \param[in] level Indentation level, starting from zero.
530 _gmx_selelem_print_tree(FILE *fp, const gmx::SelectionTreeElement &sel,
531 bool bValues, int level)
535 fprintf(fp, "%*c %s %s", level*2+1, '*',
536 _gmx_selelem_type_str(sel), _gmx_sel_value_type_str(&sel.v));
537 if (!sel.name().empty())
539 fprintf(fp, " \"%s\"", sel.name().c_str());
541 fprintf(fp, " flg=");
542 if (sel.flags & SEL_FLAGSSET)
546 if (sel.flags & SEL_SINGLEVAL)
550 if (sel.flags & SEL_ATOMVAL)
554 if (sel.flags & SEL_VARNUMVAL)
558 if (sel.flags & SEL_DYNAMIC)
562 if (!(sel.flags & SEL_VALFLAGMASK))
566 if (sel.flags & SEL_ALLOCVAL)
570 if (sel.flags & SEL_ALLOCDATA)
578 if (sel.type == SEL_CONST)
580 if (sel.v.type == INT_VALUE)
582 fprintf(fp, " %d", sel.v.u.i[0]);
584 else if (sel.v.type == REAL_VALUE)
586 fprintf(fp, " %f", sel.v.u.r[0]);
588 else if (sel.v.type == GROUP_VALUE)
590 const gmx_ana_index_t *g = sel.v.u.g;
591 if (!g || g->isize == 0)
595 fprintf(fp, " (%d atoms)", g->isize);
598 else if (sel.type == SEL_BOOLEAN)
600 fprintf(fp, " %s", _gmx_selelem_boolean_type_str(sel));
602 else if (sel.type == SEL_EXPRESSION
603 && sel.u.expr.method->name == sm_compare.name)
605 _gmx_selelem_print_compare_info(fp, sel.u.expr.mdata);
609 fprintf(fp, " eval=");
610 _gmx_sel_print_evalfunc_name(fp, sel.evaluate);
612 if (!(sel.flags & SEL_ALLOCVAL))
614 fprintf(fp, " (ext)");
618 if ((sel.type == SEL_CONST && sel.v.type == GROUP_VALUE) || sel.type == SEL_ROOT)
620 const gmx_ana_index_t *g = sel.v.u.g;
621 if (!g || g->isize == 0 || sel.evaluate != NULL)
627 fprintf(fp, "%*c group: (null)\n", level*2+1, ' ');
629 else if (g->isize > 0)
631 fprintf(fp, "%*c group:", level*2+1, ' ');
634 for (i = 0; i < g->isize; ++i)
636 fprintf(fp, " %d", g->index[i] + 1);
641 fprintf(fp, " %d atoms", g->isize);
646 else if (sel.type == SEL_EXPRESSION)
650 fprintf(fp, "%*c COM", level*2+3, '*');
657 _gmx_selelem_print_compiler_info(fp, sel, level);
660 if (bValues && sel.type != SEL_CONST && sel.type != SEL_ROOT && sel.v.u.ptr)
662 fprintf(fp, "%*c value: ", level*2+1, ' ');
666 /* In normal use, the pointer should never be NULL, but it's
667 * useful to have the check for debugging to avoid accidental
668 * segfaults when printing the selection tree. */
671 fprintf(fp, "(%f, %f, %f)",
672 sel.v.u.p->x[0][XX], sel.v.u.p->x[0][YY],
673 sel.v.u.p->x[0][ZZ]);
677 fprintf(fp, "(null)");
681 fprintf(fp, "%d atoms", sel.v.u.g->isize);
682 if (sel.v.u.g->isize < 20)
684 if (sel.v.u.g->isize > 0)
688 for (i = 0; i < sel.v.u.g->isize; ++i)
690 fprintf(fp, " %d", sel.v.u.g->index[i] + 1);
701 /* Print the subexpressions with one more level of indentation */
702 gmx::SelectionTreeElementPointer child = sel.child;
705 if (!(sel.type == SEL_SUBEXPRREF && child->type == SEL_SUBEXPR))
707 _gmx_selelem_print_tree(fp, *child, bValues, level+1);
714 * \param[in] root Root of the subtree to query.
715 * \returns true if \p root or any any of its elements require topology
716 * information, false otherwise.
719 _gmx_selelem_requires_top(const gmx::SelectionTreeElement &root)
721 if (root.type == SEL_EXPRESSION || root.type == SEL_MODIFIER)
723 if (root.u.expr.method && (root.u.expr.method->flags & SMETH_REQTOP))
727 if (root.u.expr.pc && gmx_ana_poscalc_requires_top(root.u.expr.pc))
732 gmx::SelectionTreeElementPointer child = root.child;
735 if (_gmx_selelem_requires_top(*child))