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37 * Implements functions in selmethod.h.
39 * \author Teemu Murtola <teemu.murtola@gmail.com>
40 * \ingroup module_selection
44 #include "selmethod.h"
49 #include "gromacs/utility/arraysize.h"
50 #include "gromacs/utility/cstringutil.h"
51 #include "gromacs/utility/exceptions.h"
53 #include "selmethod-impl.h"
57 * Helper structure for defining selection methods.
61 * Name to register the method under.
63 * If NULL, use the actual name of the method.
64 * This field is used for defining synonyms.
67 /** Method data structure to register. */
68 gmx_ana_selmethod_t *method;
71 /** Array of selection methods defined in the library. */
72 static const t_register_method smtable_def[] = {
78 {nullptr, &sm_atomnr},
81 {nullptr, &sm_resindex},
82 {"residue", &sm_resindex},
83 {nullptr, &sm_molindex},
84 {"mol", &sm_molindex},
85 {"molecule", &sm_molindex},
86 {nullptr, &sm_atomname},
87 {"name", &sm_atomname},
88 {nullptr, &sm_pdbatomname},
89 {"pdbname", &sm_pdbatomname},
90 {nullptr, &sm_atomtype},
91 {"type", &sm_atomtype},
92 {nullptr, &sm_resname},
93 {nullptr, &sm_insertcode},
96 {nullptr, &sm_charge},
97 {nullptr, &sm_altloc},
98 {nullptr, &sm_occupancy},
99 {nullptr, &sm_betafactor},
100 {"beta", &sm_betafactor},
105 {nullptr, &sm_distance},
106 {"dist", &sm_distance},
107 {nullptr, &sm_mindistance},
108 {"mindist", &sm_mindistance},
109 {nullptr, &sm_within},
110 {nullptr, &sm_insolidangle},
113 {nullptr, &sm_merge},
115 {nullptr, &sm_permute},
119 * Convenience function for reporting errors found in selection methods.
122 report_error(FILE *fp, const char *name, const char *fmt, ...)
128 fprintf(fp, "selection method '%s': ", name);
129 vfprintf(fp, fmt, ap);
136 * Convenience function for reporting errors found in selection method parameters.
139 report_param_error(FILE *fp, const char *mname, const char *pname,
140 const char *fmt, ...)
146 fprintf(fp, "selection method '%s': parameter '%s': ", mname, pname);
147 vfprintf(fp, fmt, ap);
154 * Checks the validity of parameters.
156 * \param[in] fp File handle to use for diagnostic messages
158 * \param[in] name Name of the method (used for error messages).
159 * \param[in] nparams Number of parameters in \p param.
160 * \param[in,out] param Parameter array
161 * (only the \c flags field of boolean parameters may be modified).
162 * \param[in] symtab Symbol table (used for checking overlaps).
163 * \returns true if there are no problems with the parameters,
166 * This function performs some checks common to both check_method() and
168 * The purpose of these checks is to ensure that the selection parser does not
169 * need to check for the validity of the parameters at each turn, and to
170 * report programming errors as early as possible.
171 * If you remove a check, make sure that the parameter parser can handle the
172 * resulting parameters.
175 check_params(FILE *fp, const char *name, int nparams, gmx_ana_selparam_t param[],
176 const gmx::SelectionParserSymbolTable &symtab)
181 if (nparams > 0 && !param)
183 report_error(fp, name, "error: missing parameter data");
186 if (nparams == 0 && param)
188 report_error(fp, name, "warning: parameter data unused because nparams=0");
190 /* Check each parameter */
191 for (i = 0; i < nparams; ++i)
193 /* Check that there is at most one NULL name, in the beginning */
194 if (param[i].name == nullptr && i > 0)
196 report_error(fp, name, "error: NULL parameter should be the first one");
200 /* Check for duplicates */
201 for (j = 0; j < i; ++j)
203 if (param[j].name == nullptr)
207 if (!gmx_strcasecmp(param[i].name, param[j].name))
209 report_error(fp, name, "error: duplicate parameter name '%s'", param[i].name);
215 if (param[i].flags & SPAR_SET)
217 report_param_error(fp, name, param[i].name, "warning: flag SPAR_SET is set");
218 param[i].flags &= ~SPAR_SET;
220 if (param[i].flags & SPAR_RANGES)
222 if (param[i].val.type != INT_VALUE && param[i].val.type != REAL_VALUE)
224 report_param_error(fp, name, param[i].name, "error: SPAR_RANGES cannot be set for a non-numeric parameter");
227 if (param[i].flags & SPAR_DYNAMIC)
229 report_param_error(fp, name, param[i].name, "warning: SPAR_DYNAMIC does not have effect with SPAR_RANGES");
230 param[i].flags &= ~SPAR_DYNAMIC;
232 if (!(param[i].flags & SPAR_VARNUM) && param[i].val.nr != 1)
234 report_param_error(fp, name, param[i].name, "error: range should take either one or an arbitrary number of values");
237 if (param[i].flags & SPAR_ATOMVAL)
239 report_param_error(fp, name, param[i].name, "error: SPAR_RANGES and SPAR_ATOMVAL both set");
243 if ((param[i].flags & SPAR_VARNUM) && (param[i].flags & SPAR_ATOMVAL))
245 report_param_error(fp, name, param[i].name, "error: SPAR_VARNUM and SPAR_ATOMVAL both set");
248 if (param[i].flags & SPAR_ENUMVAL)
250 if (param[i].val.type != STR_VALUE)
252 report_param_error(fp, name, param[i].name, "error: SPAR_ENUMVAL can only be set for string parameters");
255 if (param[i].val.nr != 1)
257 report_param_error(fp, name, param[i].name, "error: SPAR_ENUMVAL parameters should take exactly one value");
260 if (param[i].flags & (SPAR_DYNAMIC | SPAR_VARNUM | SPAR_ATOMVAL))
262 report_param_error(fp, name, param[i].name, "error: only SPAR_OPTIONAL supported with SPAR_ENUMVAL");
266 /* Check boolean parameters */
267 if (param[i].val.type == NO_VALUE)
269 if (param[i].val.nr != 0)
271 report_param_error(fp, name, param[i].name, "error: number of values should be zero for boolean parameters");
274 /* The boolean parameters should always be optional, so set the
275 * flag for convenience. */
276 param[i].flags |= SPAR_OPTIONAL;
277 /* Any other flags should not be specified */
278 if (param[i].flags & ~SPAR_OPTIONAL)
280 report_param_error(fp, name, param[i].name, "error: boolean parameter should not have any flags set");
285 if (param[i].flags & (SPAR_VARNUM | SPAR_ATOMVAL))
287 if (param[i].val.nr != -1)
289 report_param_error(fp, name, param[i].name, "warning: val.nr is not -1 although SPAR_VARNUM/SPAR_ATOMVAL is set");
291 param[i].val.nr = -1;
293 else if (param[i].val.type != NO_VALUE)
295 if (param[i].val.nr <= 0)
297 report_param_error(fp, name, param[i].name, "error: val.nr <= 0");
301 /* Check that the value pointer is NULL */
302 if (param[i].nvalptr != nullptr)
304 report_param_error(fp, name, param[i].name, "warning: nvalptr is set");
306 if (param[i].val.u.ptr != nullptr && !(param[i].flags & SPAR_ENUMVAL))
308 report_param_error(fp, name, param[i].name, "warning: value pointer is set");
310 /* Check that the name contains only valid characters */
311 if (param[i].name == nullptr)
315 if (!isalpha(param[i].name[0]))
317 report_param_error(fp, name, param[i].name, "error: name does not begin with a letter");
321 for (j = 1; param[i].name[j] != 0; ++j)
323 if (param[i].name[j] != '_' && !isalnum(param[i].name[j]))
325 report_param_error(fp, name, param[i].name, "error: name contains non-alphanumeric characters");
330 if (param[i].name[j] != 0)
334 /* Check that the name does not conflict with a method */
335 if (symtab.findSymbol(param[i].name))
337 report_param_error(fp, name, param[i].name, "error: name conflicts with another method or a keyword");
340 } /* End of parameter loop */
341 /* Check parameters of existing methods */
342 gmx::SelectionParserSymbolIterator symbol
343 = symtab.beginIterator(gmx::SelectionParserSymbol::MethodSymbol);
344 while (symbol != symtab.endIterator())
346 gmx_ana_selmethod_t *method = symbol->methodValue();
347 gmx_ana_selparam_t *param =
348 gmx_ana_selmethod_find_param(name, method);
351 report_param_error(fp, method->name, param->name, "error: name conflicts with another method or a keyword");
360 * Checks the validity of selection method callback functions.
362 * \param[in] fp File handle to use for diagnostic messages
364 * \param[in] method The method to check.
365 * \returns true if there are no problems, false otherwise.
367 * This function performs some checks common to both check_method() and
369 * This function checks that all the required callbacks are defined, i.e.,
370 * not NULL, to find programming errors.
373 check_callbacks(FILE *fp, gmx_ana_selmethod_t *method)
379 /* Make some checks on init_data and free */
380 if (method->nparams > 0 && !method->init_data)
382 report_error(fp, method->name, "error: init_data should be provided because the method has parameters");
385 if (method->free && !method->init_data)
387 report_error(fp, method->name, "warning: free is not used because of missing init_data");
389 /* Check presence of outinit for position-valued methods */
390 if (method->type == POS_VALUE && !method->outinit)
392 report_error(fp, method->name, "error: outinit should be provided because the method has POS_VALUE");
395 /* Check presence of outinit for variable output count methods */
396 if ((method->flags & SMETH_VARNUMVAL) && !method->outinit)
398 report_error(fp, method->name, "error: outinit should be provided because the method has SMETH_VARNUMVAL");
401 /* Warn of dynamic callbacks in static methods */
402 if (!(method->flags & SMETH_MODIFIER))
404 if (method->pupdate && !(method->flags & SMETH_DYNAMIC))
406 report_error(fp, method->name, "warning: pupdate not used because the method is static");
407 method->pupdate = nullptr;
410 /* Check that there is an evaluation function */
411 if (method->type != NO_VALUE && !method->update && !method->pupdate)
413 report_error(fp, method->name, "error: evaluation function missing");
416 /* Loop through the parameters to determine if initialization callbacks
419 for (i = 0; i < method->nparams; ++i)
421 if (method->param[i].val.type != POS_VALUE
422 && (method->param[i].flags & (SPAR_VARNUM | SPAR_ATOMVAL)))
427 /* Check that the callbacks required by the parameters are present */
428 if (bNeedInit && !method->init)
430 report_error(fp, method->name, "error: init should be provided");
437 * Checks the validity of a selection method.
439 * \param[in] fp File handle to use for diagnostic messages
441 * \param[in,out] method Method to check.
442 * \param[in] symtab Symbol table (used for checking overlaps).
444 * Checks the validity of the given selection method data structure
445 * that does not have \ref SMETH_MODIFIER set.
446 * If you remove a check, please make sure that the selection parser,
447 * compiler, and evaluation functions can deal with the method.
450 check_method(FILE *fp, gmx_ana_selmethod_t *method,
451 const gmx::SelectionParserSymbolTable &symtab)
456 if (method->type == NO_VALUE)
458 report_error(fp, method->name, "error: no value type specified");
461 if (method->type == STR_VALUE && method->nparams > 0)
463 report_error(fp, method->name, "error: evaluates to a string but is not a keyword");
467 if (method->type == GROUP_VALUE)
469 /* Group methods should always have SMETH_SINGLEVAL,
470 * so set it for convenience. */
471 method->flags |= SMETH_SINGLEVAL;
472 /* Check that conflicting flags are not present. */
473 if (method->flags & SMETH_VARNUMVAL)
475 report_error(fp, method->name, "error: SMETH_VARNUMVAL cannot be set for group-valued methods");
481 if ((method->flags & SMETH_SINGLEVAL)
482 && (method->flags & SMETH_VARNUMVAL))
484 report_error(fp, method->name, "error: SMETH_SINGLEVAL and SMETH_VARNUMVAL both set");
488 if ((method->flags & SMETH_CHARVAL) && method->type != STR_VALUE)
490 report_error(fp, method->name, "error: SMETH_CHARVAL can only be specified for STR_VALUE methods");
493 /* Check the parameters */
494 if (!check_params(fp, method->name, method->nparams, method->param, symtab))
498 /* Check the callback pointers */
499 if (!check_callbacks(fp, method))
508 * Checks the validity of a selection modifier method.
510 * \param[in] fp File handle to use for diagnostic messages
512 * \param[in,out] method Method to check.
513 * \param[in] symtab Symbol table (used for checking overlaps).
515 * Checks the validity of the given selection method data structure
516 * that has \ref SMETH_MODIFIER set.
517 * If you remove a check, please make sure that the selection parser,
518 * compiler, and evaluation functions can deal with the method.
521 check_modifier(FILE *fp, gmx_ana_selmethod_t *method,
522 const gmx::SelectionParserSymbolTable &symtab)
527 if (method->type != NO_VALUE && method->type != POS_VALUE)
529 report_error(fp, method->name, "error: modifier should have type POS_VALUE or NO_VALUE");
533 if (method->flags & (SMETH_SINGLEVAL | SMETH_VARNUMVAL))
535 report_error(fp, method->name, "error: modifier should not have SMETH_SINGLEVAL or SMETH_VARNUMVAL set");
538 /* Check the parameters */
539 /* The first parameter is skipped */
540 if (!check_params(fp, method->name, method->nparams-1, method->param+1, symtab))
544 /* Check the callback pointers */
545 if (!check_callbacks(fp, method))
551 report_error(fp, method->name, "error: modifier should not have update");
554 if (method->type == POS_VALUE && !method->pupdate)
556 report_error(fp, method->name, "error: evaluation function missing");
564 * \param[in,out] symtab Symbol table to register the method to.
565 * \param[in] name Name under which the method should be registered.
566 * \param[in] method Method to register.
567 * \returns 0 on success, -1 if there was something wrong with the
570 * \p name does not need to match the name of the method, and the same
571 * method can be registered multiple times under different names.
572 * If \p name equals some previously registered name,
573 * an error message is printed and the method is not registered.
575 * The function also performs some sanity checking on the input method,
576 * and refuses to register it if there are problems.
577 * Some problems only generate warnings.
578 * All problems are described to \p stderr.
581 gmx_ana_selmethod_register(gmx::SelectionParserSymbolTable *symtab,
582 const char *name, gmx_ana_selmethod_t *method)
586 /* Check the method */
587 if (method->flags & SMETH_MODIFIER)
589 bOk = check_modifier(stderr, method, *symtab);
593 bOk = check_method(stderr, method, *symtab);
595 /* Try to register the method if everything is ok */
600 symtab->addMethod(name, method);
602 catch (const gmx::APIError &ex)
604 report_error(stderr, name, "%s", ex.what());
610 report_error(stderr, name, "warning: not registered");
617 * \param[in,out] symtab Symbol table to register the methods to.
618 * \returns 0 on success, -1 if any of the default methods could not be
622 gmx_ana_selmethod_register_defaults(gmx::SelectionParserSymbolTable *symtab)
629 for (i = 0; i < asize(smtable_def); ++i)
631 gmx_ana_selmethod_t *method = smtable_def[i].method;
633 if (smtable_def[i].name == nullptr)
635 rc = gmx_ana_selmethod_register(symtab, method->name, method);
639 rc = gmx_ana_selmethod_register(symtab, smtable_def[i].name, method);
650 * \param[in] name Name of the parameter to search.
651 * \param[in] method Method to search for the parameter.
652 * \returns Pointer to the parameter in the
653 * \ref gmx_ana_selmethod_t::param "method->param" array,
654 * or NULL if no parameter with name \p name was found.
656 * This is a simple wrapper for gmx_ana_selparam_find().
659 gmx_ana_selmethod_find_param(const char *name, gmx_ana_selmethod_t *method)
661 return gmx_ana_selparam_find(name, method->nparams, method->param);