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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/math/utilities.h"
47 #include "gromacs/utility/arraysize.h"
48 #include "gromacs/utility/basedefinitions.h"
49 #include "gromacs/utility/exceptions.h"
50 #include "gromacs/utility/smalloc.h"
53 #include "selmethod.h"
55 /** Defines the comparison operator for comparison expressions. */
58 CMP_INVALID, /**< Indicates an error */
63 CMP_EQUAL, /**< '==' */
67 /** The operand has a single value. */
68 #define CMP_SINGLEVAL 1
69 /** The operand value is dynamic. */
70 #define CMP_DYNAMICVAL 2
71 /** The value is real. */
73 /** The integer array is allocated. */
74 #define CMP_ALLOCINT 16
75 /** The real array is allocated. */
76 #define CMP_ALLOCREAL 32
79 * Data structure for comparison expression operand values.
83 /** Flags that describe the type of the operand. */
85 /** (Array of) integer value(s). */
87 /** (Array of) real value(s). */
92 * Data structure for comparison expression evaluation.
96 /** Comparison operator as a string. */
98 /** Comparison operator type. */
101 t_compare_value left;
103 t_compare_value right;
104 } t_methoddata_compare;
107 * Allocates data for comparison expression evaluation.
109 * \param[in] npar Not used (should be 5).
110 * \param[in,out] param Method parameters (should point to a copy of
111 * \ref smparams_compare).
112 * \returns Pointer to the allocated data (\c t_methoddata_compare).
114 * Allocates memory for a \c t_methoddata_compare structure.
116 static void* 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.
126 static void init_compare(const gmx_mtop_t* top, int npar, gmx_ana_selparam_t* param, void* data);
127 /** Frees the memory allocated for comparison expression evaluation. */
128 static void free_data_compare(void* data);
130 * Evaluates comparison expressions.
132 * \param[in] context Not used.
133 * \param[in] g Evaluation index group.
134 * \param[out] out Output data structure (\p out->u.g is used).
135 * \param[in] data Should point to a \c t_methoddata_compare.
137 static void evaluate_compare(const gmx::SelMethodEvalContext& context,
139 gmx_ana_selvalue_t* out,
142 /** Parameters for comparison expression evaluation. */
143 static gmx_ana_selparam_t smparams_compare[] = {
144 { "int1", { INT_VALUE, -1, { nullptr } }, nullptr, SPAR_OPTIONAL | SPAR_DYNAMIC | SPAR_ATOMVAL },
145 { "real1", { REAL_VALUE, -1, { nullptr } }, nullptr, SPAR_OPTIONAL | SPAR_DYNAMIC | SPAR_ATOMVAL },
146 { "op", { STR_VALUE, 1, { nullptr } }, nullptr, 0 },
147 { "int2", { INT_VALUE, -1, { nullptr } }, nullptr, SPAR_OPTIONAL | SPAR_DYNAMIC | SPAR_ATOMVAL },
148 { "real2", { REAL_VALUE, -1, { nullptr } }, nullptr, SPAR_OPTIONAL | SPAR_DYNAMIC | SPAR_ATOMVAL },
151 /** \internal Selection method data for comparison expression evaluation. */
152 gmx_ana_selmethod_t sm_compare = {
156 asize(smparams_compare),
166 { nullptr, nullptr, 0, nullptr },
170 * Returns a \c e_comparison_t value corresponding to an operator.
172 * \param[in] str String to process.
173 * \returns The comparison type corresponding to the first one or two
174 * characters of \p str.
176 * \p str can contain any number of characters; only the first two
178 * If the beginning of \p str does not match any of the recognized types,
179 * \ref CMP_INVALID is returned.
181 static e_comparison_t comparison_type(const char* str)
185 case '<': return (str[1] == '=') ? CMP_LEQ : CMP_LESS;
186 case '>': return (str[1] == '=') ? CMP_GEQ : CMP_GTR;
187 case '=': return (str[1] == '=') ? CMP_EQUAL : CMP_INVALID;
188 case '!': return (str[1] == '=') ? CMP_NEQ : CMP_INVALID;
194 * Returns a string corresponding to a \c e_comparison_t value.
196 * \param[in] cmpt Comparison type to convert.
197 * \returns Pointer to a string that corresponds to \p cmpt.
199 * The return value points to a string constant and should not be \p free'd.
201 * The function returns NULL if \p cmpt is not one of the valid values.
203 static const char* comparison_type_str(e_comparison_t cmpt)
205 const char* p = nullptr;
208 case CMP_INVALID: p = "INVALID"; break;
209 case CMP_LESS: p = "<"; break;
210 case CMP_LEQ: p = "<="; break;
211 case CMP_GTR: p = ">"; break;
212 case CMP_GEQ: p = ">="; break;
213 case CMP_EQUAL: p = "=="; break;
217 // No default clause so we intentionally get compiler errors
218 // if new selection choices are added later.
224 * \param[in] fp File to receive the output.
225 * \param[in] data Should point to a \c t_methoddata_compare.
227 void _gmx_selelem_print_compare_info(FILE* fp, void* data)
229 t_methoddata_compare* d = static_cast<t_methoddata_compare*>(data);
232 /* Print the left value */
233 if ((d->left.flags & CMP_SINGLEVAL) && !(d->left.flags & CMP_DYNAMICVAL))
235 if (d->left.flags & CMP_REALVAL)
237 fprintf(fp, "%f ", d->left.r[0]);
241 fprintf(fp, "%d ", d->left.i[0]);
244 /* Print the operator */
245 if (d->cmpt != CMP_INVALID)
247 fprintf(fp, "%s", comparison_type_str(d->cmpt));
251 fprintf(fp, "%s", d->cmpop);
253 /* Print the right value */
254 if ((d->right.flags & CMP_SINGLEVAL) && !(d->right.flags & CMP_DYNAMICVAL))
256 if (d->right.flags & CMP_REALVAL)
258 fprintf(fp, " %f", d->right.r[0]);
262 fprintf(fp, " %d", d->right.i[0]);
268 static void* init_data_compare(int /* npar */, gmx_ana_selparam_t* param)
270 t_methoddata_compare* data;
273 param[2].val.u.s = &data->cmpop;
278 * Reverses a comparison operator.
280 * \param[in] type Comparison operator to reverse.
281 * \returns The correct comparison operator that equals \p type when the
282 * left and right sides are interchanged.
284 static e_comparison_t reverse_comparison_type(e_comparison_t type)
288 case CMP_LESS: return CMP_GTR;
289 case CMP_LEQ: return CMP_GEQ;
290 case CMP_GTR: return CMP_LESS;
291 case CMP_GEQ: return CMP_LEQ;
298 * Initializes the value storage for comparison expression.
300 * \param[out] val Value structure to initialize.
301 * \param[in] param Parameters to use for initialization.
302 * \returns The number of values provided for the value, 0 on error.
304 static int init_comparison_value(t_compare_value* val, gmx_ana_selparam_t param[2])
309 if (param[0].flags & SPAR_SET)
311 val->flags |= (param[0].flags & SPAR_DYNAMIC) ? CMP_DYNAMICVAL : 0;
312 val->flags |= !(param[0].flags & SPAR_ATOMVAL) ? CMP_SINGLEVAL : 0;
314 val->i = param[0].val.u.i;
316 else if (param[1].flags & SPAR_SET)
318 val->flags |= (param[1].flags & SPAR_DYNAMIC) ? CMP_DYNAMICVAL : 0;
319 val->flags |= !(param[1].flags & SPAR_ATOMVAL) ? CMP_SINGLEVAL : 0;
320 val->flags |= CMP_REALVAL;
322 val->r = param[1].val.u.r;
334 * Converts an integer value to floating point.
336 * \param[in] n Number of values in the \p val->u array.
337 * \param[in,out] val Value to convert.
339 static void convert_int_real(int n, t_compare_value* val)
345 for (i = 0; i < n; ++i)
347 rv[i] = static_cast<real>(val->i[i]);
349 /* Free the previous value if one is present. */
352 val->flags |= CMP_REALVAL | CMP_ALLOCREAL;
356 * Converts a floating point value to integer.
358 * \param[in] n Number of values in the \p val->u array.
359 * \param[in,out] val Value to convert.
360 * \param[in] cmpt Comparison operator type.
361 * \param[in] bRight true if \p val appears on the right hand size of
363 * \returns 0 on success, EINVAL on error.
365 * The values are rounded such that the same comparison operator can be used.
367 static void convert_real_int(int n, t_compare_value* val, e_comparison_t cmpt, bool bRight)
374 cmpt = reverse_comparison_type(cmpt);
377 /* Round according to the comparison type */
378 for (i = 0; i < n; ++i)
383 case CMP_GEQ: iv[i] = static_cast<int>(std::ceil(val->r[i])); break;
385 case CMP_LEQ: iv[i] = static_cast<int>(std::floor(val->r[i])); break;
389 /* TODO: Implement, although it isn't typically very useful.
390 * Implementation is only a matter of proper initialization,
391 * the evaluation function can already handle this case with
392 * proper preparations. */
394 gmx::NotImplementedError("Equality comparison between dynamic integer and "
395 "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;
408 static void init_compare(const gmx_mtop_t* /* top */, int /* npar */, gmx_ana_selparam_t* param, void* data)
410 t_methoddata_compare* d = static_cast<t_methoddata_compare*>(data);
413 /* Store the values */
414 n1 = init_comparison_value(&d->left, ¶m[0]);
415 n2 = init_comparison_value(&d->right, ¶m[3]);
416 /* Store the comparison type */
417 d->cmpt = comparison_type(d->cmpop);
418 if (d->cmpt == CMP_INVALID)
420 GMX_THROW(gmx::InternalError("Invalid comparison type"));
422 /* Convert the values to the same type */
423 /* TODO: Currently, there are no dynamic integer-valued selection methods,
424 * which means that only the branches with convert_int_real() will ever be
425 * taken. It should be considered whether it is necessary to support these
426 * other cases at all.
428 if ((d->left.flags & CMP_REALVAL) && !(d->right.flags & CMP_REALVAL))
430 if (d->left.flags & d->right.flags & CMP_DYNAMICVAL)
432 /* Nothing can be done */
434 else if (!(d->right.flags & CMP_DYNAMICVAL))
436 convert_int_real(n2, &d->right);
438 else /* d->left is static */
440 convert_real_int(n1, &d->left, d->cmpt, false);
443 else if (!(d->left.flags & CMP_REALVAL) && (d->right.flags & CMP_REALVAL))
445 if (d->left.flags & d->right.flags & CMP_DYNAMICVAL)
447 /* Reverse the sides to place the integer on the right */
449 d->left.r = d->right.r;
450 d->right.r = nullptr;
451 d->right.i = d->left.i;
453 flags = d->left.flags;
454 d->left.flags = d->right.flags;
455 d->right.flags = flags;
456 d->cmpt = reverse_comparison_type(d->cmpt);
458 else if (!(d->left.flags & CMP_DYNAMICVAL))
460 convert_int_real(n1, &d->left);
462 else /* d->right is static */
464 convert_real_int(n2, &d->right, d->cmpt, true);
470 * \param data Data to free (should point to a \c t_methoddata_compare).
472 * Frees the memory allocated for \c t_methoddata_compare.
474 static void free_data_compare(void* data)
476 t_methoddata_compare* d = static_cast<t_methoddata_compare*>(data);
479 if (d->left.flags & CMP_ALLOCINT)
483 if (d->left.flags & CMP_ALLOCREAL)
487 if (d->right.flags & CMP_ALLOCINT)
491 if (d->right.flags & CMP_ALLOCREAL)
499 * Implementation for evaluate_compare() for integer values.
501 * \param[in] g Evaluation index group.
502 * \param[out] out Output data structure (\p out->u.g is used).
503 * \param[in] data Should point to a \c t_methoddata_compare.
505 static void evaluate_compare_int(gmx_ana_index_t* g, gmx_ana_selvalue_t* out, void* data)
507 t_methoddata_compare* d = static_cast<t_methoddata_compare*>(data);
512 for (i = i1 = i2 = ig = 0; i < g->isize; ++i)
519 case CMP_INVALID: break;
520 case CMP_LESS: bAccept = a < b; break;
521 case CMP_LEQ: bAccept = a <= b; break;
522 case CMP_GTR: bAccept = a > b; break;
523 case CMP_GEQ: bAccept = a >= b; break;
524 case CMP_EQUAL: bAccept = a == b; break;
525 case CMP_NEQ: bAccept = a != b; break;
529 out->u.g->index[ig++] = g->index[i];
531 if (!(d->left.flags & CMP_SINGLEVAL))
535 if (!(d->right.flags & CMP_SINGLEVAL))
540 out->u.g->isize = ig;
544 * Implementation for evaluate_compare() if either value is non-integer.
546 * \param[in] g Evaluation index group.
547 * \param[out] out Output data structure (\p out->u.g is used).
548 * \param[in] data Should point to a \c t_methoddata_compare.
550 * Left value is assumed to be real-valued; right value can be either.
551 * This is ensured by the initialization method.
553 static void evaluate_compare_real(gmx_ana_index_t* g, gmx_ana_selvalue_t* out, void* data)
555 t_methoddata_compare* d = static_cast<t_methoddata_compare*>(data);
560 for (i = i1 = i2 = ig = 0; i < g->isize; ++i)
563 b = (d->right.flags & CMP_REALVAL) ? d->right.r[i2] : d->right.i[i2];
567 case CMP_INVALID: break;
568 case CMP_LESS: bAccept = a < b; break;
569 case CMP_LEQ: bAccept = a <= b; break;
570 case CMP_GTR: bAccept = a > b; break;
571 case CMP_GEQ: bAccept = a >= b; break;
572 case CMP_EQUAL: bAccept = gmx_within_tol(a, b, GMX_REAL_EPS); break;
573 case CMP_NEQ: bAccept = !gmx_within_tol(a, b, GMX_REAL_EPS); break;
577 out->u.g->index[ig++] = g->index[i];
579 if (!(d->left.flags & CMP_SINGLEVAL))
583 if (!(d->right.flags & CMP_SINGLEVAL))
588 out->u.g->isize = ig;
591 static void evaluate_compare(const gmx::SelMethodEvalContext& /*context*/,
593 gmx_ana_selvalue_t* out,
596 t_methoddata_compare* d = static_cast<t_methoddata_compare*>(data);
598 if (!((d->left.flags | d->right.flags) & CMP_REALVAL))
600 evaluate_compare_int(g, out, data);
604 evaluate_compare_real(g, out, data);