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33 * Implements functions in selmethod.h.
35 * \author Teemu Murtola <teemu.murtola@cbr.su.se>
36 * \ingroup module_selection
45 #include "gromacs/legacyheaders/macros.h"
46 #include "gromacs/legacyheaders/string2.h"
48 #include "gromacs/selection/selmethod.h"
49 #include "gromacs/utility/exceptions.h"
54 * These global variables cannot be const because gmx_ana_selmethod_register()
55 * modifies them to set some defaults. This is a small price to pay for the
56 * convenience of not having to remember exactly how the selection compiler
57 * expects the structures to be filled, and even more so if the expectations
58 * change. Also, even if the gmx_ana_selmethod_t structures were made const,
59 * the parameters could not be without typecasts somewhere, because the param
60 * field in gmx_ana_selmethod_t cannot be declared const.
62 * Even though the variables may be modified, this should be thread-safe as
63 * modifications are done only in gmx_ana_selmethod_register(), and it should
64 * work even if called more than once for the same structure, and even if
65 * called concurrently from multiple threads (as long as the selection
66 * collection is not the same).
68 * All of these problems should go away if/when the selection methods are
69 * implemented as C++ classes.
73 extern gmx_ana_selmethod_t sm_cog;
74 extern gmx_ana_selmethod_t sm_com;
75 /* From sm_simple.c */
76 extern gmx_ana_selmethod_t sm_all;
77 extern gmx_ana_selmethod_t sm_none;
78 extern gmx_ana_selmethod_t sm_atomnr;
79 extern gmx_ana_selmethod_t sm_resnr;
80 extern gmx_ana_selmethod_t sm_resindex;
81 extern gmx_ana_selmethod_t sm_molindex;
82 extern gmx_ana_selmethod_t sm_atomname;
83 extern gmx_ana_selmethod_t sm_atomtype;
84 extern gmx_ana_selmethod_t sm_resname;
85 extern gmx_ana_selmethod_t sm_insertcode;
86 extern gmx_ana_selmethod_t sm_chain;
87 extern gmx_ana_selmethod_t sm_mass;
88 extern gmx_ana_selmethod_t sm_charge;
89 extern gmx_ana_selmethod_t sm_altloc;
90 extern gmx_ana_selmethod_t sm_occupancy;
91 extern gmx_ana_selmethod_t sm_betafactor;
92 extern gmx_ana_selmethod_t sm_x;
93 extern gmx_ana_selmethod_t sm_y;
94 extern gmx_ana_selmethod_t sm_z;
95 /* From sm_distance.c */
96 extern gmx_ana_selmethod_t sm_distance;
97 extern gmx_ana_selmethod_t sm_mindistance;
98 extern gmx_ana_selmethod_t sm_within;
99 /* From sm_insolidangle.c */
100 extern gmx_ana_selmethod_t sm_insolidangle;
102 extern gmx_ana_selmethod_t sm_same;
104 /* From sm_merge.c */
105 extern gmx_ana_selmethod_t sm_merge;
106 extern gmx_ana_selmethod_t sm_plus;
107 /* From sm_permute.c */
108 extern gmx_ana_selmethod_t sm_permute;
111 * Helper structure for defining selection methods.
115 * Name to register the method under.
117 * If NULL, use the actual name of the method.
118 * This field is used for defining synonyms.
121 /** Method data structure to register. */
122 gmx_ana_selmethod_t *method;
125 /** Array of selection methods defined in the library. */
126 static const t_register_method smtable_def[] = {
134 {"resid", &sm_resnr},
135 {NULL, &sm_resindex},
136 {"residue", &sm_resindex},
137 {NULL, &sm_molindex},
138 {"mol", &sm_molindex},
139 {"molecule", &sm_molindex},
140 {NULL, &sm_atomname},
141 {"name", &sm_atomname},
142 {NULL, &sm_atomtype},
143 {"type", &sm_atomtype},
145 {NULL, &sm_insertcode},
150 {NULL, &sm_occupancy},
151 {NULL, &sm_betafactor},
156 {NULL, &sm_distance},
157 {NULL, &sm_mindistance},
159 {NULL, &sm_insolidangle},
168 * Convenience function for reporting errors found in selection methods.
171 report_error(FILE *fp, const char *name, const char *fmt, ...)
177 fprintf(fp, "selection method '%s': ", name);
178 vfprintf(fp, fmt, ap);
185 * Convenience function for reporting errors found in selection method parameters.
188 report_param_error(FILE *fp, const char *mname, const char *pname,
189 const char *fmt, ...)
195 fprintf(fp, "selection method '%s': parameter '%s': ", mname, pname);
196 vfprintf(fp, fmt, ap);
203 * Checks the validity of parameters.
205 * \param[in] fp File handle to use for diagnostic messages
207 * \param[in] name Name of the method (used for error messages).
208 * \param[in] nparams Number of parameters in \p param.
209 * \param[in,out] param Parameter array
210 * (only the \c flags field of boolean parameters may be modified).
211 * \param[in] symtab Symbol table (used for checking overlaps).
212 * \returns true if there are no problems with the parameters,
215 * This function performs some checks common to both check_method() and
217 * The purpose of these checks is to ensure that the selection parser does not
218 * need to check for the validity of the parameters at each turn, and to
219 * report programming errors as early as possible.
220 * If you remove a check, make sure that the parameter parser can handle the
221 * resulting parameters.
224 check_params(FILE *fp, const char *name, int nparams, gmx_ana_selparam_t param[],
225 const gmx::SelectionParserSymbolTable &symtab)
230 if (nparams > 0 && !param)
232 report_error(fp, name, "error: missing parameter data");
235 if (nparams == 0 && param)
237 report_error(fp, name, "warning: parameter data unused because nparams=0");
239 /* Check each parameter */
240 for (i = 0; i < nparams; ++i)
242 /* Check that there is at most one NULL name, in the beginning */
243 if (param[i].name == NULL && i > 0)
245 report_error(fp, name, "error: NULL parameter should be the first one");
249 /* Check for duplicates */
250 for (j = 0; j < i; ++j)
252 if (param[j].name == NULL)
256 if (!gmx_strcasecmp(param[i].name, param[j].name))
258 report_error(fp, name, "error: duplicate parameter name '%s'", param[i].name);
264 if (param[i].flags & SPAR_SET)
266 report_param_error(fp, name, param[i].name, "warning: flag SPAR_SET is set");
267 param[i].flags &= ~SPAR_SET;
269 if (param[i].flags & SPAR_RANGES)
271 if (param[i].val.type != INT_VALUE && param[i].val.type != REAL_VALUE)
273 report_param_error(fp, name, param[i].name, "error: SPAR_RANGES cannot be set for a non-numeric parameter");
276 if (param[i].flags & SPAR_DYNAMIC)
278 report_param_error(fp, name, param[i].name, "warning: SPAR_DYNAMIC does not have effect with SPAR_RANGES");
279 param[i].flags &= ~SPAR_DYNAMIC;
281 if (!(param[i].flags & SPAR_VARNUM) && param[i].val.nr != 1)
283 report_param_error(fp, name, param[i].name, "error: range should take either one or an arbitrary number of values");
286 if (param[i].flags & SPAR_ATOMVAL)
288 report_param_error(fp, name, param[i].name, "error: SPAR_RANGES and SPAR_ATOMVAL both set");
292 if ((param[i].flags & SPAR_VARNUM) && (param[i].flags & SPAR_ATOMVAL))
294 report_param_error(fp, name, param[i].name, "error: SPAR_VARNUM and SPAR_ATOMVAL both set");
297 if (param[i].flags & SPAR_ENUMVAL)
299 if (param[i].val.type != STR_VALUE)
301 report_param_error(fp, name, param[i].name, "error: SPAR_ENUMVAL can only be set for string parameters");
304 if (param[i].val.nr != 1)
306 report_param_error(fp, name, param[i].name, "error: SPAR_ENUMVAL parameters should take exactly one value");
309 if (param[i].flags & (SPAR_DYNAMIC | SPAR_VARNUM | SPAR_ATOMVAL))
311 report_param_error(fp, name, param[i].name, "error: only SPAR_OPTIONAL supported with SPAR_ENUMVAL");
315 /* Check boolean parameters */
316 if (param[i].val.type == NO_VALUE)
318 if (param[i].val.nr != 0)
320 report_param_error(fp, name, param[i].name, "error: number of values should be zero for boolean parameters");
323 /* The boolean parameters should always be optional, so set the
324 * flag for convenience. */
325 param[i].flags |= SPAR_OPTIONAL;
326 /* Any other flags should not be specified */
327 if (param[i].flags & ~SPAR_OPTIONAL)
329 report_param_error(fp, name, param[i].name, "error: boolean parameter should not have any flags set");
334 if (param[i].flags & (SPAR_VARNUM | SPAR_ATOMVAL))
336 if (param[i].val.nr != -1)
338 report_param_error(fp, name, param[i].name, "warning: val.nr is not -1 although SPAR_VARNUM/SPAR_ATOMVAL is set");
340 param[i].val.nr = -1;
342 else if (param[i].val.type != NO_VALUE)
344 if (param[i].val.nr <= 0)
346 report_param_error(fp, name, param[i].name, "error: val.nr <= 0");
350 /* Check that the value pointer is NULL */
351 if (param[i].nvalptr != NULL)
353 report_param_error(fp, name, param[i].name, "warning: nvalptr is set");
355 if (param[i].val.u.ptr != NULL && !(param[i].flags & SPAR_ENUMVAL))
357 report_param_error(fp, name, param[i].name, "warning: value pointer is set");
359 /* Check that the name contains only valid characters */
360 if (param[i].name == NULL)
364 if (!isalpha(param[i].name[0]))
366 report_param_error(fp, name, param[i].name, "error: name does not begin with a letter");
370 for (j = 1; param[i].name[j] != 0; ++j)
372 if (param[i].name[j] != '_' && !isalnum(param[i].name[j]))
374 report_param_error(fp, name, param[i].name, "error: name contains non-alphanumeric characters");
379 if (param[i].name[j] != 0)
383 /* Check that the name does not conflict with a method */
384 if (symtab.findSymbol(param[i].name, true))
386 report_param_error(fp, name, param[i].name, "error: name conflicts with another method or a keyword");
389 } /* End of parameter loop */
390 /* Check parameters of existing methods */
391 gmx::SelectionParserSymbolIterator symbol
392 = symtab.beginIterator(gmx::SelectionParserSymbol::MethodSymbol);
393 while (symbol != symtab.endIterator())
395 gmx_ana_selmethod_t *method = symbol->methodValue();
396 gmx_ana_selparam_t *param =
397 gmx_ana_selmethod_find_param(name, method);
400 report_param_error(fp, method->name, param->name, "error: name conflicts with another method or a keyword");
409 * Checks the validity of selection method callback functions.
411 * \param[in] fp File handle to use for diagnostic messages
413 * \param[in] method The method to check.
414 * \returns true if there are no problems, false otherwise.
416 * This function performs some checks common to both check_method() and
418 * This function checks that all the required callbacks are defined, i.e.,
419 * not NULL, to find programming errors.
422 check_callbacks(FILE *fp, gmx_ana_selmethod_t *method)
428 /* Make some checks on init_data and free */
429 if (method->nparams > 0 && !method->init_data)
431 report_error(fp, method->name, "error: init_data should be provided because the method has parameters");
434 if (method->free && !method->init_data)
436 report_error(fp, method->name, "warning: free is not used because of missing init_data");
438 /* Check presence of outinit for position-valued methods */
439 if (method->type == POS_VALUE && !method->outinit)
441 report_error(fp, method->name, "error: outinit should be provided because the method has POS_VALUE");
444 /* Warn of dynamic callbacks in static methods */
445 if (!(method->flags & SMETH_MODIFIER))
447 if (method->pupdate && !(method->flags & SMETH_DYNAMIC))
449 report_error(fp, method->name, "warning: pupdate not used because the method is static");
450 method->pupdate = NULL;
453 /* Check that there is an evaluation function */
454 if (method->type != NO_VALUE && !method->update && !method->pupdate)
456 report_error(fp, method->name, "error: evaluation function missing");
459 /* Loop through the parameters to determine if initialization callbacks
462 for (i = 0; i < method->nparams; ++i)
464 if (method->param[i].val.type != POS_VALUE
465 && (method->param[i].flags & (SPAR_VARNUM | SPAR_ATOMVAL)))
470 /* Check that the callbacks required by the parameters are present */
471 if (bNeedInit && !method->init)
473 report_error(fp, method->name, "error: init should be provided");
480 * Checks the validity of a selection method.
482 * \param[in] fp File handle to use for diagnostic messages
484 * \param[in,out] method Method to check.
485 * \param[in] symtab Symbol table (used for checking overlaps).
487 * Checks the validity of the given selection method data structure
488 * that does not have \ref SMETH_MODIFIER set.
489 * If you remove a check, please make sure that the selection parser,
490 * compiler, and evaluation functions can deal with the method.
493 check_method(FILE *fp, gmx_ana_selmethod_t *method,
494 const gmx::SelectionParserSymbolTable &symtab)
499 if (method->type == NO_VALUE)
501 report_error(fp, method->name, "error: no value type specified");
504 if (method->type == STR_VALUE && method->nparams > 0)
506 report_error(fp, method->name, "error: evaluates to a string but is not a keyword");
510 if (method->type == GROUP_VALUE)
512 /* Group methods should always have SMETH_SINGLEVAL,
513 * so set it for convenience. */
514 method->flags |= SMETH_SINGLEVAL;
515 /* Check that conflicting flags are not present. */
516 if (method->flags & SMETH_VARNUMVAL)
518 report_error(fp, method->name, "error: SMETH_VARNUMVAL cannot be set for group-valued methods");
524 if ((method->flags & SMETH_SINGLEVAL)
525 && (method->flags & SMETH_VARNUMVAL))
527 report_error(fp, method->name, "error: SMETH_SINGLEVAL and SMETH_VARNUMVAL both set");
531 if ((method->flags & SMETH_CHARVAL) && method->type != STR_VALUE)
533 report_error(fp, method->name, "error: SMETH_CHARVAL can only be specified for STR_VALUE methods");
536 /* Check the parameters */
537 if (!check_params(fp, method->name, method->nparams, method->param, symtab))
541 /* Check the callback pointers */
542 if (!check_callbacks(fp, method))
551 * Checks the validity of a selection modifier method.
553 * \param[in] fp File handle to use for diagnostic messages
555 * \param[in,out] method Method to check.
556 * \param[in] symtab Symbol table (used for checking overlaps).
558 * Checks the validity of the given selection method data structure
559 * that has \ref SMETH_MODIFIER set.
560 * If you remove a check, please make sure that the selection parser,
561 * compiler, and evaluation functions can deal with the method.
564 check_modifier(FILE *fp, gmx_ana_selmethod_t *method,
565 const gmx::SelectionParserSymbolTable &symtab)
570 if (method->type != NO_VALUE && method->type != POS_VALUE)
572 report_error(fp, method->name, "error: modifier should have type POS_VALUE or NO_VALUE");
576 if (method->flags & (SMETH_SINGLEVAL | SMETH_VARNUMVAL))
578 report_error(fp, method->name, "error: modifier should not have SMETH_SINGLEVAL or SMETH_VARNUMVAL set");
581 /* Check the parameters */
582 /* The first parameter is skipped */
583 if (!check_params(fp, method->name, method->nparams-1, method->param+1, symtab))
587 /* Check the callback pointers */
588 if (!check_callbacks(fp, method))
594 report_error(fp, method->name, "error: modifier should not have update");
597 if (method->type == POS_VALUE && !method->pupdate)
599 report_error(fp, method->name, "error: evaluation function missing");
607 * \param[in,out] symtab Symbol table to register the method to.
608 * \param[in] name Name under which the method should be registered.
609 * \param[in] method Method to register.
610 * \returns 0 on success, EINVAL if there was something wrong with the
613 * \p name does not need to match the name of the method, and the same
614 * method can be registered multiple times under different names.
615 * If \p name equals some previously registered name,
616 * an error message is printed and the method is not registered.
618 * The function also performs some sanity checking on the input method,
619 * and refuses to register it if there are problems.
620 * Some problems only generate warnings.
621 * All problems are described to \p stderr.
624 gmx_ana_selmethod_register(gmx::SelectionParserSymbolTable *symtab,
625 const char *name, gmx_ana_selmethod_t *method)
629 /* Check the method */
630 if (method->flags & SMETH_MODIFIER)
632 bOk = check_modifier(stderr, method, *symtab);
636 bOk = check_method(stderr, method, *symtab);
638 /* Try to register the method if everything is ok */
643 symtab->addMethod(name, method);
645 catch (const gmx::APIError &ex)
647 report_error(stderr, name, ex.what());
653 report_error(stderr, name, "warning: not registered");
660 * \param[in,out] symtab Symbol table to register the methods to.
661 * \returns 0 on success, -1 if any of the default methods could not be
665 gmx_ana_selmethod_register_defaults(gmx::SelectionParserSymbolTable *symtab)
672 for (i = 0; i < asize(smtable_def); ++i)
674 gmx_ana_selmethod_t *method = smtable_def[i].method;
676 if (smtable_def[i].name == NULL)
678 rc = gmx_ana_selmethod_register(symtab, method->name, method);
682 rc = gmx_ana_selmethod_register(symtab, smtable_def[i].name, method);
693 * \param[in] name Name of the parameter to search.
694 * \param[in] method Method to search for the parameter.
695 * \returns Pointer to the parameter in the
696 * \ref gmx_ana_selmethod_t::param "method->param" array,
697 * or NULL if no parameter with name \p name was found.
699 * This is a simple wrapper for gmx_ana_selparam_find().
702 gmx_ana_selmethod_find_param(const char *name, gmx_ana_selmethod_t *method)
704 return gmx_ana_selparam_find(name, method->nparams, method->param);