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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/legacyheaders/smalloc.h"
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"
58 * \param[in] sel Selection for which the string is requested
59 * \returns Pointer to a string that corresponds to \p sel->type.
61 * The return value points to a string constant and should not be \p free'd.
63 * The function returns NULL if \p sel->type is not one of the valid values.
66 _gmx_selelem_type_str(const gmx::SelectionTreeElement &sel)
70 case SEL_CONST: return "CONST";
71 case SEL_EXPRESSION: return "EXPR";
72 case SEL_BOOLEAN: return "BOOL";
73 case SEL_ARITHMETIC: return "ARITH";
74 case SEL_ROOT: return "ROOT";
75 case SEL_SUBEXPR: return "SUBEXPR";
76 case SEL_SUBEXPRREF: return "REF";
77 case SEL_GROUPREF: return "GROUPREF";
78 case SEL_MODIFIER: return "MODIFIER";
84 * \param[in] val Value structore for which the string is requested.
85 * \returns Pointer to a string that corresponds to \p val->type,
86 * NULL if the type value is invalid.
88 * The return value points to a string constant and should not be \p free'd.
91 _gmx_sel_value_type_str(const gmx_ana_selvalue_t *val)
95 case NO_VALUE: return "NONE";
96 case INT_VALUE: return "INT";
97 case REAL_VALUE: return "REAL";
98 case STR_VALUE: return "STR";
99 case POS_VALUE: return "VEC";
100 case GROUP_VALUE: return "GROUP";
105 /*! \copydoc _gmx_selelem_type_str() */
107 _gmx_selelem_boolean_type_str(const gmx::SelectionTreeElement &sel)
111 case BOOL_NOT: return "NOT"; break;
112 case BOOL_AND: return "AND"; break;
113 case BOOL_OR: return "OR"; break;
114 case BOOL_XOR: return "XOR"; break;
123 SelectionTreeElement::SelectionTreeElement(e_selelem_t type)
126 this->flags = (type != SEL_ROOT) ? SEL_ALLOCVAL : 0;
127 if (type == SEL_BOOLEAN)
129 this->v.type = GROUP_VALUE;
130 this->flags |= SEL_ALLOCDATA;
134 this->v.type = NO_VALUE;
136 _gmx_selvalue_clear(&this->v);
137 std::memset(&this->u, 0, sizeof(this->u));
138 this->evaluate = NULL;
139 this->mempool = NULL;
143 SelectionTreeElement::~SelectionTreeElement()
145 /* Free the children.
146 * Must be done before freeing other data, because the children may hold
147 * references to data in this element. */
151 freeExpressionData();
155 void SelectionTreeElement::freeValues()
158 if ((flags & SEL_ALLOCDATA) && v.u.ptr)
160 /* The number of position/group structures is constant, so the
161 * backup of using sel->v.nr should work for them.
162 * For strings, we report an error if we don't know the allocation
164 int n = (v.nalloc > 0) ? v.nalloc : v.nr;
168 GMX_RELEASE_ASSERT(v.nalloc != 0,
169 "SEL_ALLOCDATA should only be set for allocated "
171 for (int i = 0; i < n; ++i)
177 for (int i = 0; i < n; ++i)
179 gmx_ana_pos_deinit(&v.u.p[i]);
183 for (int i = 0; i < n; ++i)
185 gmx_ana_index_deinit(&v.u.g[i]);
188 default: /* No special handling for other types */
192 if (flags & SEL_ALLOCVAL)
196 _gmx_selvalue_setstore(&v, NULL);
197 if (type == SEL_SUBEXPRREF && u.param)
199 u.param->val.u.ptr = NULL;
204 SelectionTreeElement::freeExpressionData()
206 if (type == SEL_EXPRESSION || type == SEL_MODIFIER)
208 _gmx_selelem_free_method(u.expr.method, u.expr.mdata);
210 u.expr.method = NULL;
211 /* Free position data */
214 gmx_ana_pos_free(u.expr.pos);
217 /* Free position calculation data */
220 gmx_ana_poscalc_free(u.expr.pc);
224 if (type == SEL_ARITHMETIC)
226 sfree(u.arith.opstr);
227 u.arith.opstr = NULL;
229 if (type == SEL_SUBEXPR || type == SEL_ROOT
230 || (type == SEL_CONST && v.type == GROUP_VALUE))
232 gmx_ana_index_deinit(&u.cgrp);
234 if (type == SEL_GROUPREF)
240 void SelectionTreeElement::mempoolReserve(int count)
249 v.u.i = static_cast<int *>(
250 _gmx_sel_mempool_alloc(mempool, sizeof(*v.u.i)*count));
254 v.u.r = static_cast<real *>(
255 _gmx_sel_mempool_alloc(mempool, sizeof(*v.u.r)*count));
259 _gmx_sel_mempool_alloc_group(mempool, v.u.g, count);
263 GMX_THROW(gmx::InternalError("Memory pooling not implemented for requested type"));
267 void SelectionTreeElement::mempoolRelease()
277 _gmx_sel_mempool_free(mempool, v.u.ptr);
278 _gmx_selvalue_setstore(&v, NULL);
284 _gmx_sel_mempool_free_group(mempool, v.u.g);
289 GMX_THROW(gmx::InternalError("Memory pooling not implemented for requested type"));
296 * \param[in,out] sel Selection element to set the type for.
297 * \param[in] vtype Value type for the selection element.
299 * If the new type is \ref GROUP_VALUE or \ref POS_VALUE, the
300 * \ref SEL_ALLOCDATA flag is also set.
302 * This function should only be called at most once for each element,
303 * preferably right after calling _gmx_selelem_create().
306 _gmx_selelem_set_vtype(const gmx::SelectionTreeElementPointer &sel,
309 GMX_RELEASE_ASSERT(sel->type != SEL_BOOLEAN || vtype == GROUP_VALUE,
310 "Boolean elements must have a group value");
311 GMX_RELEASE_ASSERT(sel->v.type == NO_VALUE || vtype == sel->v.type,
312 "_gmx_selelem_set_vtype() called more than once");
314 if (vtype == GROUP_VALUE || vtype == POS_VALUE)
316 sel->flags |= SEL_ALLOCDATA;
321 * \param[in] method Method to free.
322 * \param[in] mdata Method data to free.
325 _gmx_selelem_free_method(gmx_ana_selmethod_t *method, void *mdata)
327 sel_freefunc free_func = NULL;
329 /* Save the pointer to the free function. */
330 if (method && method->free)
332 free_func = method->free;
335 /* Free the method itself.
336 * Has to be done before freeing the method data, because parameter
337 * values are typically stored in the method data, and here we may
343 /* Free the memory allocated for the parameters that are not managed
344 * by the selection method itself. */
345 for (i = 0; i < method->nparams; ++i)
347 gmx_ana_selparam_t *param = &method->param[i];
349 if (param->val.u.ptr)
351 if (param->val.type == GROUP_VALUE)
353 for (j = 0; j < param->val.nr; ++j)
355 gmx_ana_index_deinit(¶m->val.u.g[j]);
358 else if (param->val.type == POS_VALUE)
360 for (j = 0; j < param->val.nr; ++j)
362 gmx_ana_pos_deinit(¶m->val.u.p[j]);
366 if (param->val.nalloc > 0)
368 sfree(param->val.u.ptr);
372 sfree(method->param);
375 /* Free method data. */
390 * \param[in] fp File handle to receive the output.
391 * \param[in] sel Root of the selection subtree to print.
392 * \param[in] bValues If true, the evaluated values of selection elements
393 * are printed as well.
394 * \param[in] level Indentation level, starting from zero.
397 _gmx_selelem_print_tree(FILE *fp, const gmx::SelectionTreeElement &sel,
398 bool bValues, int level)
402 fprintf(fp, "%*c %s %s", level*2+1, '*',
403 _gmx_selelem_type_str(sel), _gmx_sel_value_type_str(&sel.v));
404 if (!sel.name().empty())
406 fprintf(fp, " \"%s\"", sel.name().c_str());
408 fprintf(fp, " flg=");
409 if (sel.flags & SEL_FLAGSSET)
413 if (sel.flags & SEL_SINGLEVAL)
417 if (sel.flags & SEL_ATOMVAL)
421 if (sel.flags & SEL_VARNUMVAL)
425 if (sel.flags & SEL_DYNAMIC)
429 if (!(sel.flags & SEL_VALFLAGMASK))
433 if (sel.flags & SEL_ALLOCVAL)
437 if (sel.flags & SEL_ALLOCDATA)
445 if (sel.type == SEL_CONST)
447 if (sel.v.type == INT_VALUE)
449 fprintf(fp, " %d", sel.v.u.i[0]);
451 else if (sel.v.type == REAL_VALUE)
453 fprintf(fp, " %f", sel.v.u.r[0]);
455 else if (sel.v.type == GROUP_VALUE)
457 const gmx_ana_index_t *g = sel.v.u.g;
458 if (!g || g->isize == 0)
462 fprintf(fp, " (%d atoms)", g->isize);
465 else if (sel.type == SEL_BOOLEAN)
467 fprintf(fp, " %s", _gmx_selelem_boolean_type_str(sel));
469 else if (sel.type == SEL_EXPRESSION
470 && sel.u.expr.method->name == sm_compare.name)
472 _gmx_selelem_print_compare_info(fp, sel.u.expr.mdata);
476 fprintf(fp, " eval=");
477 _gmx_sel_print_evalfunc_name(fp, sel.evaluate);
479 if (!(sel.flags & SEL_ALLOCVAL))
481 fprintf(fp, " (ext)");
485 if ((sel.type == SEL_CONST && sel.v.type == GROUP_VALUE) || sel.type == SEL_ROOT)
487 const gmx_ana_index_t *g = sel.v.u.g;
488 if (!g || g->isize == 0 || sel.evaluate != NULL)
494 fprintf(fp, "%*c group: (null)\n", level*2+1, ' ');
496 else if (g->isize > 0)
498 fprintf(fp, "%*c group:", level*2+1, ' ');
501 for (i = 0; i < g->isize; ++i)
503 fprintf(fp, " %d", g->index[i] + 1);
508 fprintf(fp, " %d atoms", g->isize);
513 else if (sel.type == SEL_EXPRESSION)
517 fprintf(fp, "%*c COM", level*2+3, '*');
524 _gmx_selelem_print_compiler_info(fp, sel, level);
527 if (bValues && sel.type != SEL_CONST && sel.type != SEL_ROOT && sel.v.u.ptr)
529 fprintf(fp, "%*c value: ", level*2+1, ' ');
533 /* In normal use, the pointer should never be NULL, but it's
534 * useful to have the check for debugging to avoid accidental
535 * segfaults when printing the selection tree. */
538 fprintf(fp, "(%f, %f, %f)",
539 sel.v.u.p->x[0][XX], sel.v.u.p->x[0][YY],
540 sel.v.u.p->x[0][ZZ]);
544 fprintf(fp, "(null)");
548 fprintf(fp, "%d atoms", sel.v.u.g->isize);
549 if (sel.v.u.g->isize < 20)
551 if (sel.v.u.g->isize > 0)
555 for (i = 0; i < sel.v.u.g->isize; ++i)
557 fprintf(fp, " %d", sel.v.u.g->index[i] + 1);
568 /* Print the subexpressions with one more level of indentation */
569 gmx::SelectionTreeElementPointer child = sel.child;
572 if (!(sel.type == SEL_SUBEXPRREF && child->type == SEL_SUBEXPR))
574 _gmx_selelem_print_tree(fp, *child, bValues, level+1);
581 * \param[in] root Root of the subtree to query.
582 * \returns true if \p root or any any of its elements require topology
583 * information, false otherwise.
586 _gmx_selelem_requires_top(const gmx::SelectionTreeElement &root)
588 if (root.type == SEL_EXPRESSION || root.type == SEL_MODIFIER)
590 if (root.u.expr.method && (root.u.expr.method->flags & SMETH_REQTOP))
594 if (root.u.expr.pc && gmx_ana_poscalc_requires_top(root.u.expr.pc))
599 gmx::SelectionTreeElementPointer child = root.child;
602 if (_gmx_selelem_requires_top(*child))