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37 * Implements functions in selelem.h.
39 * \author Teemu Murtola <teemu.murtola@gmail.com>
40 * \ingroup module_selection
48 #include "gromacs/selection/indexutil.h"
49 #include "gromacs/selection/position.h"
50 #include "gromacs/selection/selectionenums.h"
51 #include "gromacs/utility/exceptions.h"
52 #include "gromacs/utility/gmxassert.h"
53 #include "gromacs/utility/smalloc.h"
54 #include "gromacs/utility/stringutil.h"
59 #include "selmethod.h"
62 * \param[in] sel Selection for which the string is requested
63 * \returns Pointer to a string that corresponds to \p sel->type.
65 * The return value points to a string constant and should not be \p free'd.
67 * The function returns NULL if \p sel->type is not one of the valid values.
70 _gmx_selelem_type_str(const gmx::SelectionTreeElement &sel)
72 const char *p = nullptr;
75 case SEL_CONST: p = "CONST"; break;
76 case SEL_EXPRESSION: p = "EXPR"; break;
77 case SEL_BOOLEAN: p = "BOOL"; break;
78 case SEL_ARITHMETIC: p = "ARITH"; break;
79 case SEL_ROOT: p = "ROOT"; break;
80 case SEL_SUBEXPR: p = "SUBEXPR"; break;
81 case SEL_SUBEXPRREF: p = "REF"; break;
82 case SEL_GROUPREF: p = "GROUPREF"; break;
83 case SEL_MODIFIER: p = "MODIFIER"; break;
84 // No default clause so we intentionally get compiler errors
85 // if new selection choices are added later.
91 * \param[in] val Value structore for which the string is requested.
92 * \returns Pointer to a string that corresponds to \p val->type,
93 * NULL if the type value is invalid.
95 * The return value points to a string constant and should not be \p free'd.
98 _gmx_sel_value_type_str(const gmx_ana_selvalue_t *val)
100 const char *p = nullptr;
103 case NO_VALUE: p = "NONE"; break;
104 case INT_VALUE: p = "INT"; break;
105 case REAL_VALUE: p = "REAL"; break;
106 case STR_VALUE: p = "STR"; break;
107 case POS_VALUE: p = "VEC"; break;
108 case GROUP_VALUE: p = "GROUP"; break;
109 // No default clause so we intentionally get compiler errors
110 // if new selection choices are added later.
115 /*! \copydoc _gmx_selelem_type_str() */
117 _gmx_selelem_boolean_type_str(const gmx::SelectionTreeElement &sel)
119 const char *p = nullptr;
122 case BOOL_NOT: p = "NOT"; break;
123 case BOOL_AND: p = "AND"; break;
124 case BOOL_OR: p = "OR"; break;
125 case BOOL_XOR: p = "XOR"; break;
126 // No default clause so we intentionally get compiler errors
127 // if new selection choices are added later.
136 SelectionTreeElement::SelectionTreeElement(e_selelem_t type,
137 const SelectionLocation &location)
138 : location_(location)
141 this->flags = (type != SEL_ROOT) ? SEL_ALLOCVAL : 0;
142 if (type == SEL_BOOLEAN)
144 this->v.type = GROUP_VALUE;
145 this->flags |= SEL_ALLOCDATA;
149 this->v.type = NO_VALUE;
151 _gmx_selvalue_clear(&this->v);
152 std::memset(&this->u, 0, sizeof(this->u));
153 this->evaluate = nullptr;
154 this->mempool = nullptr;
155 this->cdata = nullptr;
158 SelectionTreeElement::~SelectionTreeElement()
160 /* Free the children.
161 * Must be done before freeing other data, because the children may hold
162 * references to data in this element. */
166 freeExpressionData();
170 void SelectionTreeElement::freeValues()
173 if ((flags & SEL_ALLOCDATA) && v.u.ptr)
175 /* The number of position/group structures is constant, so the
176 * backup of using sel->v.nr should work for them.
177 * For strings, we report an error if we don't know the allocation
179 int n = (v.nalloc > 0) ? v.nalloc : v.nr;
183 GMX_RELEASE_ASSERT(v.nalloc != 0,
184 "SEL_ALLOCDATA should only be set for allocated "
186 for (int i = 0; i < n; ++i)
192 for (int i = 0; i < n; ++i)
194 gmx_ana_index_deinit(&v.u.g[i]);
197 default: /* No special handling for other types */
201 _gmx_selvalue_free(&v);
202 if (type == SEL_SUBEXPRREF && u.param != nullptr)
204 // TODO: This is now called from two different locations.
205 // It is likely that one of them is unnecessary, but that requires
206 // extra analysis to clarify.
207 _gmx_selelem_free_param(u.param);
212 SelectionTreeElement::freeExpressionData()
214 if (type == SEL_EXPRESSION || type == SEL_MODIFIER)
216 _gmx_selelem_free_method(u.expr.method, u.expr.mdata);
217 u.expr.mdata = nullptr;
218 u.expr.method = nullptr;
219 /* Free position data */
221 u.expr.pos = nullptr;
222 /* Free position calculation data */
225 gmx_ana_poscalc_free(u.expr.pc);
229 if (type == SEL_ARITHMETIC)
231 sfree(u.arith.opstr);
232 u.arith.opstr = nullptr;
234 if (type == SEL_SUBEXPR || type == SEL_ROOT
235 || (type == SEL_CONST && v.type == GROUP_VALUE))
237 gmx_ana_index_deinit(&u.cgrp);
239 if (type == SEL_GROUPREF)
245 void SelectionTreeElement::mempoolReserve(int count)
254 v.u.i = static_cast<int *>(
255 _gmx_sel_mempool_alloc(mempool, sizeof(*v.u.i)*count));
259 v.u.r = static_cast<real *>(
260 _gmx_sel_mempool_alloc(mempool, sizeof(*v.u.r)*count));
264 _gmx_sel_mempool_alloc_group(mempool, v.u.g, count);
268 GMX_THROW(gmx::InternalError("Memory pooling not implemented for requested type"));
272 void SelectionTreeElement::mempoolRelease()
282 _gmx_sel_mempool_free(mempool, v.u.ptr);
283 _gmx_selvalue_setstore(&v, nullptr);
289 _gmx_sel_mempool_free_group(mempool, v.u.g);
294 GMX_THROW(gmx::InternalError("Memory pooling not implemented for requested type"));
298 void SelectionTreeElement::fillNameIfMissing(const char *selectionText)
300 GMX_RELEASE_ASSERT(type == SEL_ROOT,
301 "Should not be called for non-root elements");
304 // Check whether the actual selection given was from an external group,
305 // and if so, use the name of the external group.
306 SelectionTreeElementPointer child = this->child;
307 if (_gmx_selelem_is_default_kwpos(*child) && child->child
308 && child->child->type == SEL_SUBEXPRREF && child->child->child)
310 if (child->child->child->type == SEL_CONST
311 && child->child->child->v.type == GROUP_VALUE)
313 setName(child->child->child->name());
316 // If the group reference is still unresolved, leave the name empty
317 // and fill it later.
318 if (child->child->child->type == SEL_GROUPREF)
323 // If there still is no name, use the selection string.
324 setName(selectionText);
328 SelectionTopologyProperties
329 SelectionTreeElement::requiredTopologyProperties() const
331 SelectionTopologyProperties props;
332 if (type == SEL_EXPRESSION || type == SEL_MODIFIER)
334 bool needsTop = false;
335 bool needsMasses = false;
336 if (u.expr.method != nullptr)
338 needsTop = ((u.expr.method->flags & SMETH_REQTOP) != 0);
339 needsMasses = ((u.expr.method->flags & SMETH_REQMASS) != 0);
341 if (u.expr.pc != nullptr)
343 auto requiredTopologyInfo = gmx_ana_poscalc_required_topology_info(u.expr.pc);
345 || (requiredTopologyInfo != PositionCalculationCollection::RequiredTopologyInfo::None);
346 needsMasses = needsMasses
347 || (requiredTopologyInfo == PositionCalculationCollection::RequiredTopologyInfo::TopologyAndMasses);
351 props.merge(SelectionTopologyProperties::topology());
355 props.merge(SelectionTopologyProperties::masses());
358 SelectionTreeElementPointer child = this->child;
359 while (child && !props.hasAll())
361 props.merge(child->requiredTopologyProperties());
367 void SelectionTreeElement::checkUnsortedAtoms(
368 bool bUnsortedAllowed, ExceptionInitializer *errors) const
370 const bool bUnsortedSupported
371 = (type == SEL_CONST && v.type == GROUP_VALUE)
372 || type == SEL_ROOT || type == SEL_SUBEXPR || type == SEL_SUBEXPRREF
373 // TODO: Consolidate.
374 || type == SEL_MODIFIER
375 || (type == SEL_EXPRESSION && ((u.expr.method->flags & SMETH_ALLOW_UNSORTED) != 0));
377 // TODO: For some complicated selections, this may result in the same
378 // index group reference being flagged as an error multiple times for the
380 SelectionTreeElementPointer child = this->child;
383 child->checkUnsortedAtoms(bUnsortedAllowed && bUnsortedSupported,
388 // The logic here is simplified by the fact that only constant groups can
389 // currently be the root cause of SEL_UNSORTED being set, so only those
390 // need to be considered in triggering the error.
391 if (!bUnsortedAllowed && (flags & SEL_UNSORTED)
392 && type == SEL_CONST && v.type == GROUP_VALUE)
394 std::string message = formatString(
395 "Group '%s' cannot be used in selections except "
396 "as a full value of the selection, "
397 "because atom indices in it are not sorted and/or "
398 "it contains duplicate atoms.",
400 errors->addNested(InconsistentInputError(message));
404 bool SelectionTreeElement::requiresIndexGroups() const
406 if (type == SEL_GROUPREF)
410 SelectionTreeElementPointer child = this->child;
413 if (child->requiresIndexGroups())
422 void SelectionTreeElement::resolveIndexGroupReference(
423 gmx_ana_indexgrps_t *grps, int natoms)
425 GMX_RELEASE_ASSERT(type == SEL_GROUPREF,
426 "Should only be called for index group reference elements");
429 std::string message = formatString(
430 "Cannot match '%s', because index groups are not available.",
432 GMX_THROW(InconsistentInputError(message));
435 gmx_ana_index_t foundGroup;
436 std::string foundName;
437 if (u.gref.name != nullptr)
439 if (!gmx_ana_indexgrps_find(&foundGroup, &foundName, grps, u.gref.name))
441 std::string message = formatString(
442 "Cannot match '%s', because no such index group can be found.",
444 GMX_THROW(InconsistentInputError(message));
449 if (!gmx_ana_indexgrps_extract(&foundGroup, &foundName, grps, u.gref.id))
451 std::string message = formatString(
452 "Cannot match '%s', because no such index group can be found.",
454 GMX_THROW(InconsistentInputError(message));
458 if (!gmx_ana_index_check_sorted(&foundGroup))
460 flags |= SEL_UNSORTED;
465 gmx_ana_index_set(&u.cgrp, foundGroup.isize, foundGroup.index,
466 foundGroup.nalloc_index);
471 checkIndexGroup(natoms);
475 void SelectionTreeElement::checkIndexGroup(int natoms)
477 GMX_RELEASE_ASSERT(type == SEL_CONST && v.type == GROUP_VALUE,
478 "Should only be called for index group elements");
479 if (!gmx_ana_index_check_range(&u.cgrp, natoms))
481 std::string message = formatString(
482 "Group '%s' cannot be used in selections, because it "
483 "contains negative atom indices and/or references atoms "
484 "not present (largest allowed atom index is %d).",
485 name().c_str(), natoms);
486 GMX_THROW(InconsistentInputError(message));
493 * \param[in,out] sel Selection element to set the type for.
494 * \param[in] vtype Value type for the selection element.
496 * If the new type is \ref GROUP_VALUE or \ref POS_VALUE, the
497 * \ref SEL_ALLOCDATA flag is also set.
499 * This function should only be called at most once for each element,
500 * preferably right after calling _gmx_selelem_create().
503 _gmx_selelem_set_vtype(const gmx::SelectionTreeElementPointer &sel,
506 GMX_RELEASE_ASSERT(sel->type != SEL_BOOLEAN || vtype == GROUP_VALUE,
507 "Boolean elements must have a group value");
508 GMX_RELEASE_ASSERT(sel->v.type == NO_VALUE || vtype == sel->v.type,
509 "_gmx_selelem_set_vtype() called more than once");
511 if (vtype == GROUP_VALUE || vtype == POS_VALUE)
513 sel->flags |= SEL_ALLOCDATA;
518 _gmx_selelem_free_param(gmx_ana_selparam_t *param)
520 if (param->val.u.ptr != nullptr)
522 if (param->val.type == GROUP_VALUE)
524 for (int i = 0; i < param->val.nr; ++i)
526 gmx_ana_index_deinit(¶m->val.u.g[i]);
529 _gmx_selvalue_free(¶m->val);
534 _gmx_selelem_free_method(gmx_ana_selmethod_t *method, void *mdata)
536 sel_freefunc free_func = nullptr;
538 /* Save the pointer to the free function. */
539 if (method && method->free)
541 free_func = method->free;
544 /* Free the method itself.
545 * Has to be done before freeing the method data, because parameter
546 * values are typically stored in the method data, and here we may
550 /* Free the memory allocated for the parameters that are not managed
551 * by the selection method itself. */
552 for (int i = 0; i < method->nparams; ++i)
554 _gmx_selelem_free_param(&method->param[i]);
556 sfree(method->param);
559 /* Free method data. */
574 * \param[in] fp File handle to receive the output.
575 * \param[in] sel Root of the selection subtree to print.
576 * \param[in] bValues If true, the evaluated values of selection elements
577 * are printed as well.
578 * \param[in] level Indentation level, starting from zero.
581 _gmx_selelem_print_tree(FILE *fp, const gmx::SelectionTreeElement &sel,
582 bool bValues, int level)
586 fprintf(fp, "%*c %s %s", level*2+1, '*',
587 _gmx_selelem_type_str(sel), _gmx_sel_value_type_str(&sel.v));
588 if (!sel.name().empty())
590 fprintf(fp, " \"%s\"", sel.name().c_str());
592 fprintf(fp, " flg=");
593 if (sel.flags & SEL_FLAGSSET)
597 if (sel.flags & SEL_SINGLEVAL)
601 if (sel.flags & SEL_ATOMVAL)
605 if (sel.flags & SEL_VARNUMVAL)
609 if (sel.flags & SEL_DYNAMIC)
613 if (!(sel.flags & SEL_VALFLAGMASK))
617 if (sel.flags & SEL_ALLOCVAL)
621 if (sel.flags & SEL_ALLOCDATA)
629 if (sel.type == SEL_CONST)
631 if (sel.v.type == INT_VALUE)
633 fprintf(fp, " %d", sel.v.u.i[0]);
635 else if (sel.v.type == REAL_VALUE)
637 fprintf(fp, " %f", sel.v.u.r[0]);
639 else if (sel.v.type == GROUP_VALUE)
641 const gmx_ana_index_t *g = sel.v.u.g;
642 if (!g || g->isize == 0)
646 fprintf(fp, " (%d atoms)", g->isize);
649 else if (sel.type == SEL_BOOLEAN)
651 fprintf(fp, " %s", _gmx_selelem_boolean_type_str(sel));
653 else if (sel.type == SEL_EXPRESSION
654 && sel.u.expr.method->name == sm_compare.name)
656 _gmx_selelem_print_compare_info(fp, sel.u.expr.mdata);
660 fprintf(fp, " eval=");
661 _gmx_sel_print_evalfunc_name(fp, sel.evaluate);
663 if (sel.v.nalloc < 0)
665 fprintf(fp, " (ext)");
669 if ((sel.type == SEL_CONST && sel.v.type == GROUP_VALUE) || sel.type == SEL_ROOT)
671 const gmx_ana_index_t *g = sel.v.u.g;
672 if (!g || g->isize == 0 || sel.evaluate != nullptr)
678 fprintf(fp, "%*c group: (null)\n", level*2+1, ' ');
680 else if (g->isize > 0)
682 fprintf(fp, "%*c group:", level*2+1, ' ');
685 for (i = 0; i < g->isize; ++i)
687 fprintf(fp, " %d", g->index[i] + 1);
692 fprintf(fp, " %d atoms", g->isize);
697 else if (sel.type == SEL_EXPRESSION)
701 fprintf(fp, "%*c COM", level*2+3, '*');
705 else if (sel.type == SEL_SUBEXPRREF && sel.u.param != nullptr)
707 fprintf(fp, "%*c param", level*2+1, ' ');
708 if (sel.u.param->name != nullptr)
710 fprintf(fp, " \"%s\"", sel.u.param->name);
712 if (sel.u.param->val.nalloc < 0)
714 fprintf(fp, " (ext)");
718 fprintf(fp, " nalloc: %d", sel.u.param->val.nalloc);
725 _gmx_selelem_print_compiler_info(fp, sel, level);
728 if (bValues && sel.type != SEL_CONST && sel.type != SEL_ROOT && sel.v.u.ptr)
730 fprintf(fp, "%*c value: ", level*2+1, ' ');
734 /* In normal use, the pointer should never be NULL, but it's
735 * useful to have the check for debugging to avoid accidental
736 * segfaults when printing the selection tree. */
739 fprintf(fp, "(%f, %f, %f)",
740 sel.v.u.p->x[0][XX], sel.v.u.p->x[0][YY],
741 sel.v.u.p->x[0][ZZ]);
745 fprintf(fp, "(null)");
749 fprintf(fp, "%d atoms", sel.v.u.g->isize);
750 if (sel.v.u.g->isize < 20)
752 if (sel.v.u.g->isize > 0)
756 for (i = 0; i < sel.v.u.g->isize; ++i)
758 fprintf(fp, " %d", sel.v.u.g->index[i] + 1);
769 /* Print the subexpressions with one more level of indentation */
770 gmx::SelectionTreeElementPointer child = sel.child;
773 if (!(sel.type == SEL_SUBEXPRREF && child->type == SEL_SUBEXPR))
775 _gmx_selelem_print_tree(fp, *child, bValues, level+1);