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37 * Implements internal selection method for comparison expressions.
39 * \author Teemu Murtola <teemu.murtola@gmail.com>
40 * \ingroup module_selection
46 #include "gromacs/legacyheaders/macros.h"
48 #include "gromacs/math/utilities.h"
49 #include "gromacs/selection/selmethod.h"
50 #include "gromacs/utility/common.h"
51 #include "gromacs/utility/exceptions.h"
52 #include "gromacs/utility/smalloc.h"
54 /** Defines the comparison operator for comparison expressions. */
57 CMP_INVALID, /**< Indicates an error */
62 CMP_EQUAL, /**< '==' */
66 /** The operand has a single value. */
67 #define CMP_SINGLEVAL 1
68 /** The operand value is dynamic. */
69 #define CMP_DYNAMICVAL 2
70 /** The value is real. */
72 /** The integer array is allocated. */
73 #define CMP_ALLOCINT 16
74 /** The real array is allocated. */
75 #define CMP_ALLOCREAL 32
78 * Data structure for comparison expression operand values.
82 /** Flags that describe the type of the operand. */
84 /** (Array of) integer value(s). */
86 /** (Array of) real value(s). */
91 * Data structure for comparison expression evaluation.
95 /** Comparison operator as a string. */
97 /** Comparison operator type. */
100 t_compare_value left;
102 t_compare_value right;
103 } t_methoddata_compare;
106 * Allocates data for comparison expression evaluation.
108 * \param[in] npar Not used (should be 5).
109 * \param[in,out] param Method parameters (should point to a copy of
110 * \ref smparams_compare).
111 * \returns Pointer to the allocated data (\c t_methoddata_compare).
113 * Allocates memory for a \c t_methoddata_compare structure.
116 init_data_compare(int npar, gmx_ana_selparam_t *param);
118 * Initializes data for comparison expression evaluation.
120 * \param[in] top Not used.
121 * \param[in] npar Not used (should be 5).
122 * \param[in] param Method parameters (should point to \ref smparams_compare).
123 * \param[in] data Should point to a \c t_methoddata_compare.
124 * \returns 0 if the input data is valid, -1 on error.
127 init_compare(t_topology *top, int npar, gmx_ana_selparam_t *param, void *data);
128 /** Frees the memory allocated for comparison expression evaluation. */
130 free_data_compare(void *data);
131 /** Evaluates comparison expressions. */
133 evaluate_compare(t_topology *top, t_trxframe *fr, t_pbc *pbc,
134 gmx_ana_index_t *g, gmx_ana_selvalue_t *out, void *data);
136 /** Parameters for comparison expression evaluation. */
137 static gmx_ana_selparam_t smparams_compare[] = {
138 {"int1", {INT_VALUE, -1, {NULL}}, NULL,
139 SPAR_OPTIONAL | SPAR_DYNAMIC | SPAR_ATOMVAL},
140 {"real1", {REAL_VALUE, -1, {NULL}}, NULL,
141 SPAR_OPTIONAL | SPAR_DYNAMIC | SPAR_ATOMVAL},
142 {"op", {STR_VALUE, 1, {NULL}}, NULL, 0},
143 {"int2", {INT_VALUE, -1, {NULL}}, NULL,
144 SPAR_OPTIONAL | SPAR_DYNAMIC | SPAR_ATOMVAL},
145 {"real2", {REAL_VALUE, -1, {NULL}}, NULL,
146 SPAR_OPTIONAL | SPAR_DYNAMIC | SPAR_ATOMVAL},
149 /** \internal Selection method data for comparison expression evaluation. */
150 gmx_ana_selmethod_t sm_compare = {
151 "cmp", GROUP_VALUE, SMETH_SINGLEVAL,
152 asize(smparams_compare), smparams_compare,
165 * Returns a \c e_comparison_t value corresponding to an operator.
167 * \param[in] str String to process.
168 * \returns The comparison type corresponding to the first one or two
169 * characters of \p str.
171 * \p str can contain any number of characters; only the first two
173 * If the beginning of \p str does not match any of the recognized types,
174 * \ref CMP_INVALID is returned.
176 static e_comparison_t
177 comparison_type(char *str)
181 case '<': return (str[1] == '=') ? CMP_LEQ : CMP_LESS;
182 case '>': return (str[1] == '=') ? CMP_GEQ : CMP_GTR;
183 case '=': return (str[1] == '=') ? CMP_EQUAL : CMP_INVALID;
184 case '!': return (str[1] == '=') ? CMP_NEQ : CMP_INVALID;
190 * Returns a string corresponding to a \c e_comparison_t value.
192 * \param[in] cmpt Comparison type to convert.
193 * \returns Pointer to a string that corresponds to \p cmpt.
195 * The return value points to a string constant and should not be \p free'd.
197 * The function returns NULL if \p cmpt is not one of the valid values.
200 comparison_type_str(e_comparison_t cmpt)
204 case CMP_INVALID: return "INVALID"; break;
205 case CMP_LESS: return "<"; break;
206 case CMP_LEQ: return "<="; break;
207 case CMP_GTR: return ">"; break;
208 case CMP_GEQ: return ">="; break;
209 case CMP_EQUAL: return "=="; break;
210 case CMP_NEQ: return "!="; break;
216 * \param[in] fp File to receive the output.
217 * \param[in] data Should point to a \c t_methoddata_compare.
220 _gmx_selelem_print_compare_info(FILE *fp, void *data)
222 t_methoddata_compare *d = (t_methoddata_compare *)data;
225 /* Print the left value */
226 if ((d->left.flags & CMP_SINGLEVAL) && !(d->left.flags & CMP_DYNAMICVAL))
228 if (d->left.flags & CMP_REALVAL)
230 fprintf(fp, "%f ", d->left.r[0]);
234 fprintf(fp, "%d ", d->left.i[0]);
237 /* Print the operator */
238 if (d->cmpt != CMP_INVALID)
240 fprintf(fp, "%s", comparison_type_str(d->cmpt));
244 fprintf(fp, "%s", d->cmpop);
246 /* Print the right value */
247 if ((d->right.flags & CMP_SINGLEVAL) && !(d->right.flags & CMP_DYNAMICVAL))
249 if (d->right.flags & CMP_REALVAL)
251 fprintf(fp, " %f", d->right.r[0]);
255 fprintf(fp, " %d", d->right.i[0]);
262 init_data_compare(int /* npar */, gmx_ana_selparam_t *param)
264 t_methoddata_compare *data;
267 param[2].val.u.s = &data->cmpop;
272 * Reverses a comparison operator.
274 * \param[in] type Comparison operator to reverse.
275 * \returns The correct comparison operator that equals \p type when the
276 * left and right sides are interchanged.
278 static e_comparison_t
279 reverse_comparison_type(e_comparison_t type)
283 case CMP_LESS: return CMP_GTR;
284 case CMP_LEQ: return CMP_GEQ;
285 case CMP_GTR: return CMP_LESS;
286 case CMP_GEQ: return CMP_LEQ;
293 * Initializes the value storage for comparison expression.
295 * \param[out] val Value structure to initialize.
296 * \param[in] param Parameters to use for initialization.
297 * \returns The number of values provided for the value, 0 on error.
300 init_comparison_value(t_compare_value *val, gmx_ana_selparam_t param[2])
305 if (param[0].flags & SPAR_SET)
307 val->flags |= (param[0].flags & SPAR_DYNAMIC) ? CMP_DYNAMICVAL : 0;
308 val->flags |= !(param[0].flags & SPAR_ATOMVAL) ? CMP_SINGLEVAL : 0;
310 val->i = param[0].val.u.i;
312 else if (param[1].flags & SPAR_SET)
314 val->flags |= (param[1].flags & SPAR_DYNAMIC) ? CMP_DYNAMICVAL : 0;
315 val->flags |= !(param[1].flags & SPAR_ATOMVAL) ? CMP_SINGLEVAL : 0;
316 val->flags |= CMP_REALVAL;
318 val->r = param[1].val.u.r;
330 * Converts an integer value to floating point.
332 * \param[in] n Number of values in the \p val->u array.
333 * \param[in,out] val Value to convert.
336 convert_int_real(int n, t_compare_value *val)
342 for (i = 0; i < n; ++i)
344 rv[i] = (real)val->i[i];
346 /* Free the previous value if one is present. */
349 val->flags |= CMP_REALVAL | CMP_ALLOCREAL;
353 * Converts a floating point value to integer.
355 * \param[in] n Number of values in the \p val->u array.
356 * \param[in,out] val Value to convert.
357 * \param[in] cmpt Comparison operator type.
358 * \param[in] bRight true if \p val appears on the right hand size of
360 * \returns 0 on success, EINVAL on error.
362 * The values are rounded such that the same comparison operator can be used.
365 convert_real_int(int n, t_compare_value *val, e_comparison_t cmpt, bool bRight)
372 cmpt = reverse_comparison_type(cmpt);
375 /* Round according to the comparison type */
376 for (i = 0; i < n; ++i)
382 iv[i] = static_cast<int>(std::ceil(val->r[i]));
386 iv[i] = static_cast<int>(std::floor(val->r[i]));
391 /* TODO: Implement, although it isn't typically very useful.
392 * Implementation is only a matter of proper initialization,
393 * the evaluation function can already handle this case with
394 * proper preparations. */
395 GMX_THROW(gmx::NotImplementedError("Equality comparison between dynamic integer and static real expressions not implemented"));
396 case CMP_INVALID: /* Should not be reached */
398 GMX_THROW(gmx::InternalError("Invalid comparison type"));
401 /* Free the previous value if one is present. */
404 val->flags &= ~CMP_REALVAL;
405 val->flags |= CMP_ALLOCINT;
409 init_compare(t_topology * /* top */, int /* npar */, gmx_ana_selparam_t *param, void *data)
411 t_methoddata_compare *d = (t_methoddata_compare *)data;
414 /* Store the values */
415 n1 = init_comparison_value(&d->left, ¶m[0]);
416 n2 = init_comparison_value(&d->right, ¶m[3]);
417 /* Store the comparison type */
418 d->cmpt = comparison_type(d->cmpop);
419 if (d->cmpt == CMP_INVALID)
421 GMX_THROW(gmx::InternalError("Invalid comparison type"));
423 /* Convert the values to the same type */
424 /* TODO: Currently, there are no dynamic integer-valued selection methods,
425 * which means that only the branches with convert_int_real() will ever be
426 * taken. It should be considered whether it is necessary to support these
427 * other cases at all.
429 if ((d->left.flags & CMP_REALVAL) && !(d->right.flags & CMP_REALVAL))
431 if (d->left.flags & d->right.flags & CMP_DYNAMICVAL)
433 /* Nothing can be done */
435 else if (!(d->right.flags & CMP_DYNAMICVAL))
437 convert_int_real(n2, &d->right);
439 else /* d->left is static */
441 convert_real_int(n1, &d->left, d->cmpt, false);
444 else if (!(d->left.flags & CMP_REALVAL) && (d->right.flags & CMP_REALVAL))
446 if (d->left.flags & d->right.flags & CMP_DYNAMICVAL)
448 /* Reverse the sides to place the integer on the right */
450 d->left.r = d->right.r;
452 d->right.i = d->left.i;
454 flags = d->left.flags;
455 d->left.flags = d->right.flags;
456 d->right.flags = flags;
457 d->cmpt = reverse_comparison_type(d->cmpt);
459 else if (!(d->left.flags & CMP_DYNAMICVAL))
461 convert_int_real(n1, &d->left);
463 else /* d->right is static */
465 convert_real_int(n2, &d->right, d->cmpt, true);
471 * \param data Data to free (should point to a \c t_methoddata_compare).
473 * Frees the memory allocated for \c t_methoddata_compare.
476 free_data_compare(void *data)
478 t_methoddata_compare *d = (t_methoddata_compare *)data;
481 if (d->left.flags & CMP_ALLOCINT)
485 if (d->left.flags & CMP_ALLOCREAL)
489 if (d->right.flags & CMP_ALLOCINT)
493 if (d->right.flags & CMP_ALLOCREAL)
501 * Implementation for evaluate_compare() for integer values.
503 * \param[in] top Not used.
504 * \param[in] fr Not used.
505 * \param[in] pbc Not used.
506 * \param[in] g Evaluation index group.
507 * \param[out] out Output data structure (\p out->u.g is used).
508 * \param[in] data Should point to a \c t_methoddata_compare.
511 evaluate_compare_int(t_topology *top, t_trxframe *fr, t_pbc *pbc,
512 gmx_ana_index_t *g, gmx_ana_selvalue_t *out, void *data)
514 t_methoddata_compare *d = (t_methoddata_compare *)data;
519 GMX_UNUSED_VALUE(top);
520 GMX_UNUSED_VALUE(fr);
521 GMX_UNUSED_VALUE(pbc);
522 for (i = i1 = i2 = ig = 0; i < g->isize; ++i)
529 case CMP_INVALID: break;
530 case CMP_LESS: bAccept = a < b; break;
531 case CMP_LEQ: bAccept = a <= b; break;
532 case CMP_GTR: bAccept = a > b; break;
533 case CMP_GEQ: bAccept = a >= b; break;
534 case CMP_EQUAL: bAccept = a == b; break;
535 case CMP_NEQ: bAccept = a != b; break;
539 out->u.g->index[ig++] = g->index[i];
541 if (!(d->left.flags & CMP_SINGLEVAL))
545 if (!(d->right.flags & CMP_SINGLEVAL))
550 out->u.g->isize = ig;
554 * Implementation for evaluate_compare() if either value is non-integer.
556 * \param[in] top Not used.
557 * \param[in] fr Not used.
558 * \param[in] pbc Not used.
559 * \param[in] g Evaluation index group.
560 * \param[out] out Output data structure (\p out->u.g is used).
561 * \param[in] data Should point to a \c t_methoddata_compare.
563 * Left value is assumed to be real-valued; right value can be either.
564 * This is ensured by the initialization method.
567 evaluate_compare_real(t_topology *top, t_trxframe *fr, t_pbc *pbc,
568 gmx_ana_index_t *g, gmx_ana_selvalue_t *out, void *data)
570 t_methoddata_compare *d = (t_methoddata_compare *)data;
575 GMX_UNUSED_VALUE(top);
576 GMX_UNUSED_VALUE(fr);
577 GMX_UNUSED_VALUE(pbc);
578 for (i = i1 = i2 = ig = 0; i < g->isize; ++i)
581 b = (d->right.flags & CMP_REALVAL) ? d->right.r[i2] : d->right.i[i2];
585 case CMP_INVALID: break;
586 case CMP_LESS: bAccept = a < b; break;
587 case CMP_LEQ: bAccept = a <= b; break;
588 case CMP_GTR: bAccept = a > b; break;
589 case CMP_GEQ: bAccept = a >= b; break;
590 case CMP_EQUAL: bAccept = gmx_within_tol(a, b, GMX_REAL_EPS); break;
591 case CMP_NEQ: bAccept = !gmx_within_tol(a, b, GMX_REAL_EPS); break;
595 out->u.g->index[ig++] = g->index[i];
597 if (!(d->left.flags & CMP_SINGLEVAL))
601 if (!(d->right.flags & CMP_SINGLEVAL))
606 out->u.g->isize = ig;
610 * \param[in] top Not used.
611 * \param[in] fr Not used.
612 * \param[in] pbc Not used.
613 * \param[in] g Evaluation index group.
614 * \param[out] out Output data structure (\p out->u.g is used).
615 * \param[in] data Should point to a \c t_methoddata_compare.
618 evaluate_compare(t_topology *top, t_trxframe *fr, t_pbc *pbc,
619 gmx_ana_index_t *g, gmx_ana_selvalue_t *out, void *data)
621 t_methoddata_compare *d = (t_methoddata_compare *)data;
623 if (!((d->left.flags | d->right.flags) & CMP_REALVAL))
625 evaluate_compare_int(top, fr, pbc, g, out, data);
629 evaluate_compare_real(top, fr, pbc, g, out, data);