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37 * Implements functions in selelem.h.
39 * \author Teemu Murtola <teemu.murtola@gmail.com>
40 * \ingroup module_selection
46 #include "gromacs/selection/indexutil.h"
47 #include "gromacs/selection/poscalc.h"
48 #include "gromacs/selection/position.h"
49 #include "gromacs/selection/selmethod.h"
50 #include "gromacs/utility/exceptions.h"
51 #include "gromacs/utility/gmxassert.h"
52 #include "gromacs/utility/smalloc.h"
53 #include "gromacs/utility/stringutil.h"
58 #include "selmethod.h"
61 * \param[in] sel Selection for which the string is requested
62 * \returns Pointer to a string that corresponds to \p sel->type.
64 * The return value points to a string constant and should not be \p free'd.
66 * The function returns NULL if \p sel->type is not one of the valid values.
69 _gmx_selelem_type_str(const gmx::SelectionTreeElement &sel)
73 case SEL_CONST: return "CONST";
74 case SEL_EXPRESSION: return "EXPR";
75 case SEL_BOOLEAN: return "BOOL";
76 case SEL_ARITHMETIC: return "ARITH";
77 case SEL_ROOT: return "ROOT";
78 case SEL_SUBEXPR: return "SUBEXPR";
79 case SEL_SUBEXPRREF: return "REF";
80 case SEL_GROUPREF: return "GROUPREF";
81 case SEL_MODIFIER: return "MODIFIER";
87 * \param[in] val Value structore for which the string is requested.
88 * \returns Pointer to a string that corresponds to \p val->type,
89 * NULL if the type value is invalid.
91 * The return value points to a string constant and should not be \p free'd.
94 _gmx_sel_value_type_str(const gmx_ana_selvalue_t *val)
98 case NO_VALUE: return "NONE";
99 case INT_VALUE: return "INT";
100 case REAL_VALUE: return "REAL";
101 case STR_VALUE: return "STR";
102 case POS_VALUE: return "VEC";
103 case GROUP_VALUE: return "GROUP";
108 /*! \copydoc _gmx_selelem_type_str() */
110 _gmx_selelem_boolean_type_str(const gmx::SelectionTreeElement &sel)
114 case BOOL_NOT: return "NOT"; break;
115 case BOOL_AND: return "AND"; break;
116 case BOOL_OR: return "OR"; break;
117 case BOOL_XOR: return "XOR"; break;
126 SelectionTreeElement::SelectionTreeElement(e_selelem_t type)
129 this->flags = (type != SEL_ROOT) ? SEL_ALLOCVAL : 0;
130 if (type == SEL_BOOLEAN)
132 this->v.type = GROUP_VALUE;
133 this->flags |= SEL_ALLOCDATA;
137 this->v.type = NO_VALUE;
139 _gmx_selvalue_clear(&this->v);
140 std::memset(&this->u, 0, sizeof(this->u));
141 this->evaluate = NULL;
142 this->mempool = NULL;
146 SelectionTreeElement::~SelectionTreeElement()
148 /* Free the children.
149 * Must be done before freeing other data, because the children may hold
150 * references to data in this element. */
154 freeExpressionData();
158 void SelectionTreeElement::freeValues()
161 if ((flags & SEL_ALLOCDATA) && v.u.ptr)
163 /* The number of position/group structures is constant, so the
164 * backup of using sel->v.nr should work for them.
165 * For strings, we report an error if we don't know the allocation
167 int n = (v.nalloc > 0) ? v.nalloc : v.nr;
171 GMX_RELEASE_ASSERT(v.nalloc != 0,
172 "SEL_ALLOCDATA should only be set for allocated "
174 for (int i = 0; i < n; ++i)
180 for (int i = 0; i < n; ++i)
182 gmx_ana_index_deinit(&v.u.g[i]);
185 default: /* No special handling for other types */
191 if (v.type == POS_VALUE)
200 _gmx_selvalue_setstore(&v, NULL);
201 if (type == SEL_SUBEXPRREF && u.param)
203 u.param->val.u.ptr = NULL;
208 SelectionTreeElement::freeExpressionData()
210 if (type == SEL_EXPRESSION || type == SEL_MODIFIER)
212 _gmx_selelem_free_method(u.expr.method, u.expr.mdata);
214 u.expr.method = NULL;
215 /* Free position data */
218 /* Free position calculation data */
221 gmx_ana_poscalc_free(u.expr.pc);
225 if (type == SEL_ARITHMETIC)
227 sfree(u.arith.opstr);
228 u.arith.opstr = NULL;
230 if (type == SEL_SUBEXPR || type == SEL_ROOT
231 || (type == SEL_CONST && v.type == GROUP_VALUE))
233 gmx_ana_index_deinit(&u.cgrp);
235 if (type == SEL_GROUPREF)
241 void SelectionTreeElement::mempoolReserve(int count)
250 v.u.i = static_cast<int *>(
251 _gmx_sel_mempool_alloc(mempool, sizeof(*v.u.i)*count));
255 v.u.r = static_cast<real *>(
256 _gmx_sel_mempool_alloc(mempool, sizeof(*v.u.r)*count));
260 _gmx_sel_mempool_alloc_group(mempool, v.u.g, count);
264 GMX_THROW(gmx::InternalError("Memory pooling not implemented for requested type"));
268 void SelectionTreeElement::mempoolRelease()
278 _gmx_sel_mempool_free(mempool, v.u.ptr);
279 _gmx_selvalue_setstore(&v, NULL);
285 _gmx_sel_mempool_free_group(mempool, v.u.g);
290 GMX_THROW(gmx::InternalError("Memory pooling not implemented for requested type"));
294 void SelectionTreeElement::fillNameIfMissing(const char *selectionText)
296 GMX_RELEASE_ASSERT(type == SEL_ROOT,
297 "Should not be called for non-root elements");
300 // Check whether the actual selection given was from an external group,
301 // and if so, use the name of the external group.
302 SelectionTreeElementPointer child = this->child;
303 while (child->type == SEL_MODIFIER)
305 if (!child->child || child->child->type != SEL_SUBEXPRREF
306 || !child->child->child)
310 child = child->child->child;
312 if (child->type == SEL_EXPRESSION
313 && child->child && child->child->type == SEL_SUBEXPRREF
314 && child->child->child)
316 if (child->child->child->type == SEL_CONST
317 && child->child->child->v.type == GROUP_VALUE)
319 setName(child->child->child->name());
322 // If the group reference is still unresolved, leave the name empty
323 // and fill it later.
324 if (child->child->child->type == SEL_GROUPREF)
329 // If there still is no name, use the selection string.
330 setName(selectionText);
334 void SelectionTreeElement::checkUnsortedAtoms(
335 bool bUnsortedAllowed, ExceptionInitializer *errors) const
337 const bool bUnsortedSupported
338 = (type == SEL_CONST && v.type == GROUP_VALUE)
339 || type == SEL_ROOT || type == SEL_SUBEXPR || type == SEL_SUBEXPRREF
340 // TODO: Consolidate.
341 || type == SEL_MODIFIER
342 || (type == SEL_EXPRESSION && (u.expr.method->flags & SMETH_ALLOW_UNSORTED));
344 // TODO: For some complicated selections, this may result in the same
345 // index group reference being flagged as an error multiple times for the
347 SelectionTreeElementPointer child = this->child;
350 child->checkUnsortedAtoms(bUnsortedAllowed && bUnsortedSupported,
355 // The logic here is simplified by the fact that only constant groups can
356 // currently be the root cause of SEL_UNSORTED being set, so only those
357 // need to be considered in triggering the error.
358 if (!bUnsortedAllowed && (flags & SEL_UNSORTED)
359 && type == SEL_CONST && v.type == GROUP_VALUE)
361 std::string message = formatString(
362 "Group '%s' cannot be used in selections except "
363 "as a full value of the selection, "
364 "because atom indices in it are not sorted and/or "
365 "it contains duplicate atoms.",
367 errors->addNested(InconsistentInputError(message));
371 void SelectionTreeElement::resolveIndexGroupReference(
372 gmx_ana_indexgrps_t *grps, int natoms)
374 GMX_RELEASE_ASSERT(type == SEL_GROUPREF,
375 "Should only be called for index group reference elements");
378 std::string message = formatString(
379 "Cannot match '%s', because index groups are not available.",
381 GMX_THROW(InconsistentInputError(message));
384 gmx_ana_index_t foundGroup;
385 std::string foundName;
386 if (u.gref.name != NULL)
388 if (!gmx_ana_indexgrps_find(&foundGroup, &foundName, grps, u.gref.name))
390 std::string message = formatString(
391 "Cannot match '%s', because no such index group can be found.",
393 GMX_THROW(InconsistentInputError(message));
398 if (!gmx_ana_indexgrps_extract(&foundGroup, &foundName, grps, u.gref.id))
400 std::string message = formatString(
401 "Cannot match '%s', because no such index group can be found.",
403 GMX_THROW(InconsistentInputError(message));
407 if (!gmx_ana_index_check_sorted(&foundGroup))
409 flags |= SEL_UNSORTED;
414 gmx_ana_index_set(&u.cgrp, foundGroup.isize, foundGroup.index,
415 foundGroup.nalloc_index);
420 checkIndexGroup(natoms);
424 void SelectionTreeElement::checkIndexGroup(int natoms)
426 GMX_RELEASE_ASSERT(type == SEL_CONST && v.type == GROUP_VALUE,
427 "Should only be called for index group elements");
428 if (!gmx_ana_index_check_range(&u.cgrp, natoms))
430 std::string message = formatString(
431 "Group '%s' cannot be used in selections, because it "
432 "contains negative atom indices and/or references atoms "
433 "not present (largest allowed atom index is %d).",
434 name().c_str(), natoms);
435 GMX_THROW(InconsistentInputError(message));
442 * \param[in,out] sel Selection element to set the type for.
443 * \param[in] vtype Value type for the selection element.
445 * If the new type is \ref GROUP_VALUE or \ref POS_VALUE, the
446 * \ref SEL_ALLOCDATA flag is also set.
448 * This function should only be called at most once for each element,
449 * preferably right after calling _gmx_selelem_create().
452 _gmx_selelem_set_vtype(const gmx::SelectionTreeElementPointer &sel,
455 GMX_RELEASE_ASSERT(sel->type != SEL_BOOLEAN || vtype == GROUP_VALUE,
456 "Boolean elements must have a group value");
457 GMX_RELEASE_ASSERT(sel->v.type == NO_VALUE || vtype == sel->v.type,
458 "_gmx_selelem_set_vtype() called more than once");
460 if (vtype == GROUP_VALUE || vtype == POS_VALUE)
462 sel->flags |= SEL_ALLOCDATA;
467 * \param[in] method Method to free.
468 * \param[in] mdata Method data to free.
471 _gmx_selelem_free_method(gmx_ana_selmethod_t *method, void *mdata)
473 sel_freefunc free_func = NULL;
475 /* Save the pointer to the free function. */
476 if (method && method->free)
478 free_func = method->free;
481 /* Free the method itself.
482 * Has to be done before freeing the method data, because parameter
483 * values are typically stored in the method data, and here we may
489 /* Free the memory allocated for the parameters that are not managed
490 * by the selection method itself. */
491 for (i = 0; i < method->nparams; ++i)
493 gmx_ana_selparam_t *param = &method->param[i];
495 if (param->val.u.ptr)
497 if (param->val.type == GROUP_VALUE)
499 for (j = 0; j < param->val.nr; ++j)
501 gmx_ana_index_deinit(¶m->val.u.g[j]);
504 else if (param->val.type == POS_VALUE)
506 if (param->val.nalloc > 0)
508 delete[] param->val.u.p;
509 _gmx_selvalue_setstore(¶m->val, NULL);
513 if (param->val.nalloc > 0)
515 sfree(param->val.u.ptr);
519 sfree(method->param);
522 /* Free method data. */
537 * \param[in] fp File handle to receive the output.
538 * \param[in] sel Root of the selection subtree to print.
539 * \param[in] bValues If true, the evaluated values of selection elements
540 * are printed as well.
541 * \param[in] level Indentation level, starting from zero.
544 _gmx_selelem_print_tree(FILE *fp, const gmx::SelectionTreeElement &sel,
545 bool bValues, int level)
549 fprintf(fp, "%*c %s %s", level*2+1, '*',
550 _gmx_selelem_type_str(sel), _gmx_sel_value_type_str(&sel.v));
551 if (!sel.name().empty())
553 fprintf(fp, " \"%s\"", sel.name().c_str());
555 fprintf(fp, " flg=");
556 if (sel.flags & SEL_FLAGSSET)
560 if (sel.flags & SEL_SINGLEVAL)
564 if (sel.flags & SEL_ATOMVAL)
568 if (sel.flags & SEL_VARNUMVAL)
572 if (sel.flags & SEL_DYNAMIC)
576 if (!(sel.flags & SEL_VALFLAGMASK))
580 if (sel.flags & SEL_ALLOCVAL)
584 if (sel.flags & SEL_ALLOCDATA)
592 if (sel.type == SEL_CONST)
594 if (sel.v.type == INT_VALUE)
596 fprintf(fp, " %d", sel.v.u.i[0]);
598 else if (sel.v.type == REAL_VALUE)
600 fprintf(fp, " %f", sel.v.u.r[0]);
602 else if (sel.v.type == GROUP_VALUE)
604 const gmx_ana_index_t *g = sel.v.u.g;
605 if (!g || g->isize == 0)
609 fprintf(fp, " (%d atoms)", g->isize);
612 else if (sel.type == SEL_BOOLEAN)
614 fprintf(fp, " %s", _gmx_selelem_boolean_type_str(sel));
616 else if (sel.type == SEL_EXPRESSION
617 && sel.u.expr.method->name == sm_compare.name)
619 _gmx_selelem_print_compare_info(fp, sel.u.expr.mdata);
623 fprintf(fp, " eval=");
624 _gmx_sel_print_evalfunc_name(fp, sel.evaluate);
626 if (!(sel.flags & SEL_ALLOCVAL))
628 fprintf(fp, " (ext)");
632 if ((sel.type == SEL_CONST && sel.v.type == GROUP_VALUE) || sel.type == SEL_ROOT)
634 const gmx_ana_index_t *g = sel.v.u.g;
635 if (!g || g->isize == 0 || sel.evaluate != NULL)
641 fprintf(fp, "%*c group: (null)\n", level*2+1, ' ');
643 else if (g->isize > 0)
645 fprintf(fp, "%*c group:", level*2+1, ' ');
648 for (i = 0; i < g->isize; ++i)
650 fprintf(fp, " %d", g->index[i] + 1);
655 fprintf(fp, " %d atoms", g->isize);
660 else if (sel.type == SEL_EXPRESSION)
664 fprintf(fp, "%*c COM", level*2+3, '*');
671 _gmx_selelem_print_compiler_info(fp, sel, level);
674 if (bValues && sel.type != SEL_CONST && sel.type != SEL_ROOT && sel.v.u.ptr)
676 fprintf(fp, "%*c value: ", level*2+1, ' ');
680 /* In normal use, the pointer should never be NULL, but it's
681 * useful to have the check for debugging to avoid accidental
682 * segfaults when printing the selection tree. */
685 fprintf(fp, "(%f, %f, %f)",
686 sel.v.u.p->x[0][XX], sel.v.u.p->x[0][YY],
687 sel.v.u.p->x[0][ZZ]);
691 fprintf(fp, "(null)");
695 fprintf(fp, "%d atoms", sel.v.u.g->isize);
696 if (sel.v.u.g->isize < 20)
698 if (sel.v.u.g->isize > 0)
702 for (i = 0; i < sel.v.u.g->isize; ++i)
704 fprintf(fp, " %d", sel.v.u.g->index[i] + 1);
715 /* Print the subexpressions with one more level of indentation */
716 gmx::SelectionTreeElementPointer child = sel.child;
719 if (!(sel.type == SEL_SUBEXPRREF && child->type == SEL_SUBEXPR))
721 _gmx_selelem_print_tree(fp, *child, bValues, level+1);
728 * \param[in] root Root of the subtree to query.
729 * \returns true if \p root or any any of its elements require topology
730 * information, false otherwise.
733 _gmx_selelem_requires_top(const gmx::SelectionTreeElement &root)
735 if (root.type == SEL_EXPRESSION || root.type == SEL_MODIFIER)
737 if (root.u.expr.method && (root.u.expr.method->flags & SMETH_REQTOP))
741 if (root.u.expr.pc && gmx_ana_poscalc_requires_top(root.u.expr.pc))
746 gmx::SelectionTreeElementPointer child = root.child;
749 if (_gmx_selelem_requires_top(*child))