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32 * \brief Implementation of the \p same selection method.
44 #include <selmethod.h>
47 #include "parsetree.h"
51 * Data structure for the \p same selection method.
53 * To avoid duplicate initialization code, the same data structure is used
54 * for matching both integer and string keywords; hence the unions.
58 /** Value for each atom to match. */
66 * Number of values in the \p as array.
68 * For string values, this is actually the number of values in the
69 * \p as_s_sorted array.
72 /** Values to match against. */
80 * Separate array for sorted \p as.s array.
82 * The array of strings returned as the output value of a parameter should
83 * not be messed with to avoid memory corruption (the pointers in the array
84 * may be reused for several evaluations), so we keep our own copy for
88 /** Whether simple matching can be used. */
92 /** Allocates data for the \p same selection method. */
94 init_data_same(int npar, gmx_ana_selparam_t *param);
95 /** Initializes the \p same selection method. */
97 init_same(t_topology *top, int npar, gmx_ana_selparam_t *param, void *data);
98 /** Frees the data allocated for the \p same selection method. */
100 free_data_same(void *data);
101 /** Initializes the evaluation of the \p same selection method for a frame. */
103 init_frame_same_int(t_topology *top, t_trxframe *fr, t_pbc *pbc, void *data);
104 /** Evaluates the \p same selection method. */
106 evaluate_same_int(t_topology *top, t_trxframe *fr, t_pbc *pbc,
107 gmx_ana_index_t *g, gmx_ana_selvalue_t *out, void *data);
108 /** Initializes the evaluation of the \p same selection method for a frame. */
110 init_frame_same_str(t_topology *top, t_trxframe *fr, t_pbc *pbc, void *data);
111 /** Evaluates the \p same selection method. */
113 evaluate_same_str(t_topology *top, t_trxframe *fr, t_pbc *pbc,
114 gmx_ana_index_t *g, gmx_ana_selvalue_t *out, void *data);
116 /** Parameters for the \p same selection method. */
117 static gmx_ana_selparam_t smparams_same_int[] = {
118 {NULL, {INT_VALUE, -1, {NULL}}, NULL, SPAR_DYNAMIC | SPAR_ATOMVAL},
119 {"as", {INT_VALUE, -1, {NULL}}, NULL, SPAR_DYNAMIC | SPAR_VARNUM},
122 /** Parameters for the \p same selection method. */
123 static gmx_ana_selparam_t smparams_same_str[] = {
124 {NULL, {STR_VALUE, -1, {NULL}}, NULL, SPAR_DYNAMIC | SPAR_ATOMVAL},
125 {"as", {STR_VALUE, -1, {NULL}}, NULL, SPAR_DYNAMIC | SPAR_VARNUM},
128 /** Help text for the \p same selection method. */
129 static const char *help_same[] = {
130 "EXTENDING SELECTIONS[PAR]",
132 "[TT]same KEYWORD as ATOM_EXPR[tt][PAR]",
134 "The keyword [TT]same[tt] can be used to select all atoms for which",
135 "the given [TT]KEYWORD[tt] matches any of the atoms in [TT]ATOM_EXPR[tt].",
136 "Keywords that evaluate to integer or string values are supported.",
139 /*! \internal \brief Selection method data for the \p same method. */
140 gmx_ana_selmethod_t sm_same = {
141 "same", GROUP_VALUE, 0,
142 asize(smparams_same_int), smparams_same_int,
148 &init_frame_same_int,
151 {"same KEYWORD as ATOM_EXPR", asize(help_same), help_same},
155 * Selection method data for the \p same method.
157 * This selection method is used for matching string keywords. The parser
158 * never sees this method; _gmx_selelem_custom_init_same() replaces sm_same
159 * with this method in cases where it is required.
161 static gmx_ana_selmethod_t sm_same_str = {
162 "same", GROUP_VALUE, SMETH_SINGLEVAL,
163 asize(smparams_same_str), smparams_same_str,
169 &init_frame_same_str,
172 {"same KEYWORD as ATOM_EXPR", asize(help_same), help_same},
176 * \param[in] npar Not used (should be 2).
177 * \param[in,out] param Method parameters (should point to
178 * \ref smparams_same).
179 * \returns Pointer to the allocated data (\ref t_methoddata_same).
182 init_data_same(int npar, gmx_ana_selparam_t *param)
184 t_methoddata_same *data;
187 data->as_s_sorted = NULL;
188 param[1].nvalptr = &data->nas;
193 * \param[in,out] method The method to initialize.
194 * \param[in,out] params Pointer to the first parameter.
195 * \param[in] scanner Scanner data structure.
196 * \returns 0 on success, a non-zero error code on error.
198 * If \p *method is not a \c same method, this function returns zero
202 _gmx_selelem_custom_init_same(gmx_ana_selmethod_t **method,
203 t_selexpr_param *params,
206 gmx_ana_selmethod_t *kwmethod;
208 t_selexpr_param *param;
212 /* Do nothing if this is not a same method. */
213 if (!*method || (*method)->name != sm_same.name)
218 if (params->nval != 1 || !params->value->bExpr
219 || params->value->u.expr->type != SEL_EXPRESSION)
221 _gmx_selparser_error("error: 'same' should be followed by a single keyword");
224 kwmethod = params->value->u.expr->u.expr.method;
226 if (kwmethod->type == STR_VALUE)
228 *method = &sm_same_str;
231 /* We do custom processing with the second parameter, so remove it from
232 * the params list, but save the name for later. */
233 param = params->next;
237 /* Create a second keyword evaluation element for the keyword given as
238 * the first parameter, evaluating the keyword in the group given by the
239 * second parameter. */
240 rc = _gmx_sel_init_keyword_evaluator(&kwelem, kwmethod, param, scanner);
246 /* Replace the second parameter with one with a value from \p kwelem. */
247 param = _gmx_selexpr_create_param(pname);
249 param->value = _gmx_selexpr_create_value_expr(kwelem);
250 params->next = param;
255 * \param top Not used.
256 * \param npar Not used (should be 2).
257 * \param param Initialized method parameters (should point to a copy of
258 * \ref smparams_same).
259 * \param data Pointer to \ref t_methoddata_same to initialize.
260 * \returns 0 on success, -1 on failure.
263 init_same(t_topology *top, int npar, gmx_ana_selparam_t *param, void *data)
265 t_methoddata_same *d = (t_methoddata_same *)data;
267 d->val.ptr = param[0].val.u.ptr;
268 d->as.ptr = param[1].val.u.ptr;
269 if (param[1].val.type == STR_VALUE)
271 snew(d->as_s_sorted, d->nas);
273 if (!(param[0].flags & SPAR_ATOMVAL))
275 fprintf(stderr, "ERROR: the same selection keyword combined with a "
276 "non-keyword does not make sense\n");
283 * \param data Data to free (should point to a \ref t_methoddata_same).
286 free_data_same(void *data)
288 t_methoddata_same *d = (t_methoddata_same *)data;
290 sfree(d->as_s_sorted);
294 * Helper function for comparison of two integers.
297 cmp_int(const void *a, const void *b)
299 if (*(int *)a < *(int *)b)
303 if (*(int *)a > *(int *)b)
311 * \param[in] top Not used.
312 * \param[in] fr Current frame.
313 * \param[in] pbc PBC structure.
314 * \param data Should point to a \ref t_methoddata_same.
315 * \returns 0 on success, a non-zero error code on error.
317 * Sorts the \c data->as.i array and removes identical values for faster and
321 init_frame_same_int(t_topology *top, t_trxframe *fr, t_pbc *pbc, void *data)
323 t_methoddata_same *d = (t_methoddata_same *)data;
326 /* Collapse adjacent values, and check whether the array is sorted. */
328 for (i = 1, j = 0; i < d->nas; ++i)
330 if (d->as.i[i] != d->as.i[j])
332 if (d->as.i[i] < d->as.i[j])
337 d->as.i[j] = d->as.i[i];
344 qsort(d->as.i, d->nas, sizeof(d->as.i[0]), &cmp_int);
345 /* More identical values may become adjacent after sorting. */
346 for (i = 1, j = 0; i < d->nas; ++i)
348 if (d->as.i[i] != d->as.i[j])
351 d->as.i[j] = d->as.i[i];
360 * See sel_updatefunc() for description of the parameters.
361 * \p data should point to a \c t_methoddata_same.
363 * Calculates which values in \c data->val.i can be found in \c data->as.i
364 * (assumed sorted), and writes the corresponding atoms to output.
365 * If \c data->val is sorted, uses a linear scan of both arrays, otherwise a
366 * binary search of \c data->as is performed for each block of values in
370 evaluate_same_int(t_topology *top, t_trxframe *fr, t_pbc *pbc,
371 gmx_ana_index_t *g, gmx_ana_selvalue_t *out, void *data)
373 t_methoddata_same *d = (t_methoddata_same *)data;
382 /* If we are sorted, we can do a simple linear scan. */
383 while (i < d->nas && d->as.i[i] < d->val.i[j]) ++i;
387 /* If not, we must do a binary search of all the values. */
394 int itry = (i1 + i2) / 2;
395 if (d->as.i[itry] <= d->val.i[j])
404 i = (d->as.i[i1] == d->val.i[j] ? i1 : d->nas);
406 /* Check whether the value was found in the as list. */
407 if (i == d->nas || d->as.i[i] != d->val.i[j])
409 /* If not, skip all atoms with the same value. */
410 int tmpval = d->val.i[j];
412 while (j < g->isize && d->val.i[j] == tmpval) ++j;
416 /* Copy all the atoms with this value to the output. */
417 while (j < g->isize && d->val.i[j] == d->as.i[i])
419 out->u.g->index[out->u.g->isize++] = g->index[j];
423 if (j < g->isize && d->val.i[j] < d->val.i[j - 1])
432 * Helper function for comparison of two strings.
435 cmp_str(const void *a, const void *b)
437 return strcmp(*(char **)a, *(char **)b);
441 * \param[in] top Not used.
442 * \param[in] fr Current frame.
443 * \param[in] pbc PBC structure.
444 * \param data Should point to a \ref t_methoddata_same.
445 * \returns 0 on success, a non-zero error code on error.
447 * Sorts the \c data->as.s array and removes identical values for faster and
451 init_frame_same_str(t_topology *top, t_trxframe *fr, t_pbc *pbc, void *data)
453 t_methoddata_same *d = (t_methoddata_same *)data;
456 /* Collapse adjacent values.
457 * For strings, it's unlikely that the values would be sorted originally,
458 * so set bSorted always to FALSE. */
460 d->as_s_sorted[0] = d->as.s[0];
461 for (i = 1, j = 0; i < d->nas; ++i)
463 if (strcmp(d->as.s[i], d->as_s_sorted[j]) != 0)
466 d->as_s_sorted[j] = d->as.s[i];
471 qsort(d->as_s_sorted, d->nas, sizeof(d->as_s_sorted[0]), &cmp_str);
472 /* More identical values may become adjacent after sorting. */
473 for (i = 1, j = 0; i < d->nas; ++i)
475 if (strcmp(d->as_s_sorted[i], d->as_s_sorted[j]) != 0)
478 d->as_s_sorted[j] = d->as_s_sorted[i];
486 * See sel_updatefunc() for description of the parameters.
487 * \p data should point to a \c t_methoddata_same.
489 * Calculates which strings in \c data->val.s can be found in \c data->as.s
490 * (assumed sorted), and writes the corresponding atoms to output.
491 * A binary search of \c data->as is performed for each block of values in
495 evaluate_same_str(t_topology *top, t_trxframe *fr, t_pbc *pbc,
496 gmx_ana_index_t *g, gmx_ana_selvalue_t *out, void *data)
498 t_methoddata_same *d = (t_methoddata_same *)data;
505 /* Do a binary search of the strings. */
507 ptr = bsearch(&d->val.s[j], d->as_s_sorted, d->nas,
508 sizeof(d->as_s_sorted[0]), &cmp_str);
509 /* Check whether the value was found in the as list. */
512 /* If not, skip all atoms with the same value. */
513 const char *tmpval = d->val.s[j];
515 while (j < g->isize && strcmp(d->val.s[j], tmpval) == 0) ++j;
519 const char *tmpval = d->val.s[j];
520 /* Copy all the atoms with this value to the output. */
521 while (j < g->isize && strcmp(d->val.s[j], tmpval) == 0)
523 out->u.g->index[out->u.g->isize++] = g->index[j];