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37 * Implements the \p same selection method.
39 * \author Teemu Murtola <teemu.murtola@gmail.com>
40 * \ingroup module_selection
47 #include "gromacs/utility/arraysize.h"
48 #include "gromacs/utility/exceptions.h"
49 #include "gromacs/utility/smalloc.h"
52 #include "parsetree.h"
54 #include "selmethod.h"
55 #include "selmethod_impl.h"
59 * Data structure for the \p same selection method.
61 * To avoid duplicate initialization code, the same data structure is used
62 * for matching both integer and string keywords; hence the unions.
64 * \ingroup module_selection
68 /** Value for each atom to match. */
75 * Number of values in the \p as array.
77 * For string values, this is actually the number of values in the
78 * \p as_s_sorted array.
81 /** Values to match against. */
88 * Separate array for sorted \p as.s array.
90 * The array of strings returned as the output value of a parameter should
91 * not be messed with to avoid memory corruption (the pointers in the array
92 * may be reused for several evaluations), so we keep our own copy for
96 /** Whether simple matching can be used. */
101 * Allocates data for the \p same selection method.
103 * \param[in] npar Not used (should be 2).
104 * \param[in,out] param Method parameters (should point to a copy of
105 * ::smparams_same_int or ::smparams_same_str).
106 * \returns Pointer to the allocated data (\ref t_methoddata_same).
108 static void* init_data_same(int npar, gmx_ana_selparam_t* param);
110 * Initializes the \p same selection method.
112 * \param top Not used.
113 * \param npar Not used (should be 2).
114 * \param param Initialized method parameters (should point to a copy of
115 * ::smparams_same_int or ::smparams_same_str).
116 * \param data Pointer to \ref t_methoddata_same to initialize.
117 * \returns 0 on success, -1 on failure.
119 static void init_same(const gmx_mtop_t* top, int npar, gmx_ana_selparam_t* param, void* data);
120 /** Frees the data allocated for the \p same selection method. */
121 static void free_data_same(void* data);
123 * Initializes the evaluation of the \p same selection method for a frame.
125 * \param[in] context Not used.
126 * \param data Should point to a \ref t_methoddata_same.
128 * Sorts the \c data->as.i array and removes identical values for faster and
131 static void init_frame_same_int(const gmx::SelMethodEvalContext& context, void* data);
132 /** Evaluates the \p same selection method. */
133 static void evaluate_same_int(const gmx::SelMethodEvalContext& context,
135 gmx_ana_selvalue_t* out,
138 * Initializes the evaluation of the \p same selection method for a frame.
140 * \param[in] context Not used.
141 * \param data Should point to a \ref t_methoddata_same.
143 * Sorts the \c data->as.s array and removes identical values for faster and
146 static void init_frame_same_str(const gmx::SelMethodEvalContext& context, void* data);
147 /** Evaluates the \p same selection method. */
148 static void evaluate_same_str(const gmx::SelMethodEvalContext& context,
150 gmx_ana_selvalue_t* out,
153 /** Parameters for the \p same selection method. */
154 static gmx_ana_selparam_t smparams_same_int[] = {
155 { nullptr, { INT_VALUE, -1, { nullptr } }, nullptr, SPAR_DYNAMIC | SPAR_ATOMVAL },
156 { "as", { INT_VALUE, -1, { nullptr } }, nullptr, SPAR_DYNAMIC | SPAR_VARNUM },
159 /** Parameters for the \p same selection method. */
160 static gmx_ana_selparam_t smparams_same_str[] = {
161 { nullptr, { STR_VALUE, -1, { nullptr } }, nullptr, SPAR_DYNAMIC | SPAR_ATOMVAL },
162 { "as", { STR_VALUE, -1, { nullptr } }, nullptr, SPAR_DYNAMIC | SPAR_VARNUM },
165 /** Help text for the \p same selection method. */
166 static const char* const help_same[] = {
169 " same KEYWORD as ATOM_EXPR",
172 "The keyword [TT]same[tt] can be used to select all atoms for which",
173 "the given [TT]KEYWORD[tt] matches any of the atoms in [TT]ATOM_EXPR[tt].",
174 "Keywords that evaluate to integer or string values are supported.",
177 /*! \internal \brief Selection method data for the \p same method. */
178 gmx_ana_selmethod_t sm_same = {
182 asize(smparams_same_int),
189 &init_frame_same_int,
192 { "same KEYWORD as ATOM_EXPR", "Extending selections", asize(help_same), help_same },
196 * Selection method data for the \p same method.
198 * This selection method is used for matching string keywords. The parser
199 * never sees this method; _gmx_selelem_custom_init_same() replaces sm_same
200 * with this method in cases where it is required.
202 static gmx_ana_selmethod_t sm_same_str = {
206 asize(smparams_same_str),
213 &init_frame_same_str,
216 { nullptr, nullptr, 0, nullptr },
219 static void* init_data_same(int /* npar */, gmx_ana_selparam_t* param)
221 t_methoddata_same* data;
224 data->as_s_sorted = nullptr;
225 param[1].nvalptr = &data->nas;
230 * \param[in,out] method The method to initialize.
231 * \param[in,out] params Pointer to the first parameter.
232 * \param[in] scanner Scanner data structure.
234 * If \p *method is not a \c same method, this function returns
237 void _gmx_selelem_custom_init_same(gmx_ana_selmethod_t** method,
238 const gmx::SelectionParserParameterListPointer& params,
242 /* Do nothing if this is not a same method. */
243 if (!*method || (*method)->name != sm_same.name || params->empty())
248 const gmx::SelectionParserValueList& kwvalues = params->front().values();
249 if (kwvalues.size() != 1 || !kwvalues.front().hasExpressionValue()
250 || kwvalues.front().expr->type != SEL_EXPRESSION)
252 GMX_THROW(gmx::InvalidInputError("'same' should be followed by a single keyword"));
254 gmx_ana_selmethod_t* kwmethod = kwvalues.front().expr->u.expr.method;
255 if (kwmethod->type == STR_VALUE)
257 *method = &sm_same_str;
260 /* We do custom processing for the "as" parameter. */
261 gmx::SelectionParserParameterList::iterator asparam = ++params->begin();
262 if (asparam != params->end() && asparam->name() == sm_same.param[1].name)
264 const gmx::SelectionParserValueList& asvalues = asparam->values();
265 if (asvalues.size() != 1 || !asvalues.front().hasExpressionValue())
267 // TODO: Think about providing more informative context.
268 GMX_THROW(gmx::InvalidInputError(
269 "'same ... as' should be followed by a single expression"));
271 const gmx::SelectionTreeElementPointer& child = asvalues.front().expr;
272 /* Create a second keyword evaluation element for the keyword given as
273 * the first parameter, evaluating the keyword in the group given by the
274 * second parameter. */
275 gmx::SelectionTreeElementPointer kwelem =
276 _gmx_sel_init_keyword_evaluator(kwmethod, child, scanner);
277 /* Replace the second parameter with one with a value from \p kwelem. */
278 std::string pname = asparam->name();
279 *asparam = gmx::SelectionParserParameter::createFromExpression(pname, kwelem);
283 static void init_same(const gmx_mtop_t* /* top */, int /* npar */, gmx_ana_selparam_t* param, void* data)
285 t_methoddata_same* d = static_cast<t_methoddata_same*>(data);
287 d->val.ptr = param[0].val.u.ptr;
288 d->as.ptr = param[1].val.u.ptr;
289 if (param[1].val.type == STR_VALUE)
291 snew(d->as_s_sorted, d->nas);
293 if (!(param[0].flags & SPAR_ATOMVAL))
296 gmx::InvalidInputError("The 'same' selection keyword combined with a "
297 "non-keyword does not make sense"));
302 * \param data Data to free (should point to a \ref t_methoddata_same).
304 static void free_data_same(void* data)
306 t_methoddata_same* d = static_cast<t_methoddata_same*>(data);
308 sfree(d->as_s_sorted);
313 * Helper function for comparison of two integers.
315 static int cmp_int(const void* a, const void* b)
317 if (*reinterpret_cast<const int*>(a) < *reinterpret_cast<const int*>(b))
321 if (*reinterpret_cast<const int*>(a) > *reinterpret_cast<const int*>(b))
328 static void init_frame_same_int(const gmx::SelMethodEvalContext& /*context*/, void* data)
330 t_methoddata_same* d = static_cast<t_methoddata_same*>(data);
333 /* Collapse adjacent values, and check whether the array is sorted. */
339 for (i = 1, j = 0; i < d->nas; ++i)
341 if (d->as.i[i] != d->as.i[j])
343 if (d->as.i[i] < d->as.i[j])
348 d->as.i[j] = d->as.i[i];
355 qsort(d->as.i, d->nas, sizeof(d->as.i[0]), &cmp_int);
356 /* More identical values may become adjacent after sorting. */
357 for (i = 1, j = 0; i < d->nas; ++i)
359 if (d->as.i[i] != d->as.i[j])
362 d->as.i[j] = d->as.i[i];
370 * See sel_updatefunc() for description of the parameters.
371 * \p data should point to a \c t_methoddata_same.
373 * Calculates which values in \c data->val.i can be found in \c data->as.i
374 * (assumed sorted), and writes the corresponding atoms to output.
375 * If \c data->val is sorted, uses a linear scan of both arrays, otherwise a
376 * binary search of \c data->as is performed for each block of values in
379 static void evaluate_same_int(const gmx::SelMethodEvalContext& /*context*/,
381 gmx_ana_selvalue_t* out,
384 t_methoddata_same* d = static_cast<t_methoddata_same*>(data);
393 /* If we are sorted, we can do a simple linear scan. */
394 while (i < d->nas && d->as.i[i] < d->val.i[j])
401 /* If not, we must do a binary search of all the values. */
408 int itry = (i1 + i2) / 2;
409 if (d->as.i[itry] <= d->val.i[j])
418 i = (d->as.i[i1] == d->val.i[j] ? i1 : d->nas);
420 /* Check whether the value was found in the as list. */
421 if (i == d->nas || d->as.i[i] != d->val.i[j])
423 /* If not, skip all atoms with the same value. */
424 int tmpval = d->val.i[j];
426 while (j < g->isize && d->val.i[j] == tmpval)
433 /* Copy all the atoms with this value to the output. */
434 while (j < g->isize && d->val.i[j] == d->as.i[i])
436 out->u.g->index[out->u.g->isize++] = g->index[j];
440 if (j < g->isize && d->val.i[j] < d->val.i[j - 1])
448 * Helper function for comparison of two strings.
450 static int cmp_str(const void* a, const void* b)
452 return strcmp(*static_cast<char* const*>(a), *static_cast<char* const*>(b));
455 static void init_frame_same_str(const gmx::SelMethodEvalContext& /*context*/, void* data)
457 t_methoddata_same* d = static_cast<t_methoddata_same*>(data);
460 /* Collapse adjacent values.
461 * For strings, it's unlikely that the values would be sorted originally,
462 * so set bSorted always to false. */
468 d->as_s_sorted[0] = d->as.s[0];
469 for (i = 1, j = 0; i < d->nas; ++i)
471 if (strcmp(d->as.s[i], d->as_s_sorted[j]) != 0)
474 d->as_s_sorted[j] = d->as.s[i];
479 qsort(d->as_s_sorted, d->nas, sizeof(d->as_s_sorted[0]), &cmp_str);
480 /* More identical values may become adjacent after sorting. */
481 for (i = 1, j = 0; i < d->nas; ++i)
483 if (strcmp(d->as_s_sorted[i], d->as_s_sorted[j]) != 0)
486 d->as_s_sorted[j] = d->as_s_sorted[i];
493 * See sel_updatefunc() for description of the parameters.
494 * \p data should point to a \c t_methoddata_same.
496 * Calculates which strings in \c data->val.s can be found in \c data->as.s
497 * (assumed sorted), and writes the corresponding atoms to output.
498 * A binary search of \c data->as is performed for each block of values in
501 static void evaluate_same_str(const gmx::SelMethodEvalContext& /*context*/,
503 gmx_ana_selvalue_t* out,
506 t_methoddata_same* d = static_cast<t_methoddata_same*>(data);
513 /* Do a binary search of the strings. */
515 ptr = bsearch(&d->val.s[j], d->as_s_sorted, d->nas, sizeof(d->as_s_sorted[0]), &cmp_str);
516 /* Check whether the value was found in the as list. */
519 /* If not, skip all atoms with the same value. */
520 const char* tmpval = d->val.s[j];
522 while (j < g->isize && strcmp(d->val.s[j], tmpval) == 0)
529 const char* tmpval = d->val.s[j];
530 /* Copy all the atoms with this value to the output. */
531 while (j < g->isize && strcmp(d->val.s[j], tmpval) == 0)
533 out->u.g->index[out->u.g->isize++] = g->index[j];