src/gmxlib/selection/sm_simple.c

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  31 /*! \internal \file
  32  * \brief Implementations of simple keyword selection methods.
  33  */
  34 #ifdef HAVE_CONFIG_H
  35 #include <config.h>
  36 #endif
  37
  38 #include <position.h>
  39 #include <selmethod.h>
  40
  41 /** Evaluates the \p all selection keyword. */
  42 static int
  43 evaluate_all(t_topology *top, t_trxframe *fr, t_pbc *pbc,
  44              gmx_ana_index_t *g, gmx_ana_selvalue_t *out, void *data);
  45 /** Evaluates the \p none selection keyword. */
  46 static int
  47 evaluate_none(t_topology *top, t_trxframe *fr, t_pbc *pbc,
  48               gmx_ana_index_t *g, gmx_ana_selvalue_t *out, void *data);
  49 /** Evaluates the \p atomnr selection keyword. */
  50 static int
  51 evaluate_atomnr(t_topology *top, t_trxframe *fr, t_pbc *pbc,
  52                 gmx_ana_index_t *g, gmx_ana_selvalue_t *out, void *data);
  53 /** Evaluates the \p resnr selection keyword. */
  54 static int
  55 evaluate_resnr(t_topology *top, t_trxframe *fr, t_pbc *pbc,
  56                gmx_ana_index_t *g, gmx_ana_selvalue_t *out, void *data);
  57 /** Evaluates the \p name selection keyword. */
  58 static int
  59 evaluate_atomname(t_topology *top, t_trxframe *fr, t_pbc *pbc,
  60                   gmx_ana_index_t *g, gmx_ana_selvalue_t *out, void *data);
  61 /** Checks whether atom types are present in the topology. */
  62 static int
  63 check_atomtype(t_topology *top, int npar, gmx_ana_selparam_t *param, void *data);
  64 /** Evaluates the \p type selection keyword. */
  65 static int
  66 evaluate_atomtype(t_topology *top, t_trxframe *fr, t_pbc *pbc,
  67                   gmx_ana_index_t *g, gmx_ana_selvalue_t *out, void *data);
  68 /** Evaluates the \p insertcode selection keyword. */
  69 static int
  70 evaluate_insertcode(t_topology *top, t_trxframe *fr, t_pbc *pbc,
  71                     gmx_ana_index_t *g, gmx_ana_selvalue_t *out, void *data);
  72 /** Evaluates the \p chain selection keyword. */
  73 static int
  74 evaluate_chain(t_topology *top, t_trxframe *fr, t_pbc *pbc,
  75                gmx_ana_index_t *g, gmx_ana_selvalue_t *out, void *data);
  76 /** Evaluates the \p mass selection keyword. */
  77 static int
  78 evaluate_mass(t_topology *top, t_trxframe *fr, t_pbc *pbc,
  79               gmx_ana_index_t *g, gmx_ana_selvalue_t *out, void *data);
  80 /** Evaluates the \p charge selection keyword. */
  81 static int
  82 evaluate_charge(t_topology *top, t_trxframe *fr, t_pbc *pbc,
  83                 gmx_ana_index_t *g, gmx_ana_selvalue_t *out, void *data);
  84 /** Checks whether PDB info is present in the topology. */
  85 static int
  86 check_pdbinfo(t_topology *top, int npar, gmx_ana_selparam_t *param, void *data);
  87 /** Evaluates the \p altloc selection keyword. */
  88 static int
  89 evaluate_altloc(t_topology *top, t_trxframe *fr, t_pbc *pbc,
  90                 gmx_ana_index_t *g, gmx_ana_selvalue_t *out, void *data);
  91 /** Evaluates the \p occupancy selection keyword. */
  92 static int
  93 evaluate_occupancy(t_topology *top, t_trxframe *fr, t_pbc *pbc,
  94                    gmx_ana_index_t *g, gmx_ana_selvalue_t *out, void *data);
  95 /** Evaluates the \p betafactor selection keyword. */
  96 static int
  97 evaluate_betafactor(t_topology *top, t_trxframe *fr, t_pbc *pbc,
  98                     gmx_ana_index_t *g, gmx_ana_selvalue_t *out, void *data);
  99 /** Evaluates the \p resname selection keyword. */
 100 static int
 101 evaluate_resname(t_topology *top, t_trxframe *fr, t_pbc *pbc,
 102                  gmx_ana_index_t *g, gmx_ana_selvalue_t *out, void *data);
 103
 104 /** Evaluates the \p x selection keyword. */
 105 static int
 106 evaluate_x(t_topology *top, t_trxframe *fr, t_pbc *pbc,
 107            gmx_ana_pos_t *pos, gmx_ana_selvalue_t *out, void *data);
 108 /** Evaluates the \p y selection keyword. */
 109 static int
 110 evaluate_y(t_topology *top, t_trxframe *fr, t_pbc *pbc,
 111            gmx_ana_pos_t *pos, gmx_ana_selvalue_t *out, void *data);
 112 /** Evaluates the \p z selection keyword. */
 113 static int
 114 evaluate_z(t_topology *top, t_trxframe *fr, t_pbc *pbc,
 115            gmx_ana_pos_t *pos, gmx_ana_selvalue_t *out, void *data);
 116
 117 /** \internal Selection method data for \p all selection keyword. */
 118 gmx_ana_selmethod_t sm_all = {
 119     "all", GROUP_VALUE, 0,
 120     0, NULL,
 121     NULL,
 122     NULL,
 123     NULL,
 124     NULL,
 125     NULL,
 126     NULL,
 127     &evaluate_all,
 128     NULL,
 129 };
 130
 131 /** \internal Selection method data for \p none selection keyword. */
 132 gmx_ana_selmethod_t sm_none = {
 133     "none", GROUP_VALUE, 0,
 134     0, NULL,
 135     NULL,
 136     NULL,
 137     NULL,
 138     NULL,
 139     NULL,
 140     NULL,
 141     &evaluate_none,
 142     NULL,
 143 };
 144
 145 /** \internal Selection method data for \p atomnr selection keyword. */
 146 gmx_ana_selmethod_t sm_atomnr = {
 147     "atomnr", INT_VALUE, 0,
 148     0, NULL,
 149     NULL,
 150     NULL,
 151     NULL,
 152     NULL,
 153     NULL,
 154     NULL,
 155     &evaluate_atomnr,
 156     NULL,
 157 };
 158
 159 /** \internal Selection method data for \p resnr selection keyword. */
 160 gmx_ana_selmethod_t sm_resnr = {
 161     "resnr", INT_VALUE, SMETH_REQTOP,
 162     0, NULL,
 163     NULL,
 164     NULL,
 165     NULL,
 166     NULL,
 167     NULL,
 168     NULL,
 169     &evaluate_resnr,
 170     NULL,
 171 };
 172
 173 /** \internal Selection method data for \p name selection keyword. */
 174 gmx_ana_selmethod_t sm_atomname = {
 175     "name", STR_VALUE, SMETH_REQTOP,
 176     0, NULL,
 177     NULL,
 178     NULL,
 179     NULL,
 180     NULL,
 181     NULL,
 182     NULL,
 183     &evaluate_atomname,
 184     NULL,
 185 };
 186
 187 /** \internal Selection method data for \p type selection keyword. */
 188 gmx_ana_selmethod_t sm_atomtype = {
 189     "type", STR_VALUE, SMETH_REQTOP,
 190     0, NULL,
 191     NULL,
 192     NULL,
 193     &check_atomtype,
 194     NULL,
 195     NULL,
 196     NULL,
 197     &evaluate_atomtype,
 198     NULL,
 199 };
 200
 201 /** \internal Selection method data for \p resname selection keyword. */
 202 gmx_ana_selmethod_t sm_resname = {
 203     "resname", STR_VALUE, SMETH_REQTOP,
 204     0, NULL,
 205     NULL,
 206     NULL,
 207     NULL,
 208     NULL,
 209     NULL,
 210     NULL,
 211     &evaluate_resname,
 212     NULL,
 213 };
 214
 215 /** \internal Selection method data for \p chain selection keyword. */
 216 gmx_ana_selmethod_t sm_insertcode = {
 217     "insertcode", STR_VALUE, SMETH_REQTOP | SMETH_CHARVAL,
 218     0, NULL,
 219     NULL,
 220     NULL,
 221     NULL,
 222     NULL,
 223     NULL,
 224     NULL,
 225     &evaluate_insertcode,
 226     NULL,
 227 };
 228
 229 /** \internal Selection method data for \p chain selection keyword. */
 230 gmx_ana_selmethod_t sm_chain = {
 231     "chain", STR_VALUE, SMETH_REQTOP | SMETH_CHARVAL,
 232     0, NULL,
 233     NULL,
 234     NULL,
 235     NULL,
 236     NULL,
 237     NULL,
 238     NULL,
 239     &evaluate_chain,
 240     NULL,
 241 };
 242
 243 /** \internal Selection method data for \p mass selection keyword. */
 244 gmx_ana_selmethod_t sm_mass = {
 245     "mass", REAL_VALUE, SMETH_REQTOP,
 246     0, NULL,
 247     NULL,
 248     NULL,
 249     NULL,
 250     NULL,
 251     NULL,
 252     NULL,
 253     &evaluate_mass,
 254     NULL,
 255 };
 256
 257 /** \internal Selection method data for \p charge selection keyword. */
 258 gmx_ana_selmethod_t sm_charge = {
 259     "charge", REAL_VALUE, SMETH_REQTOP,
 260     0, NULL,
 261     NULL,
 262     NULL,
 263     NULL,
 264     NULL,
 265     NULL,
 266     NULL,
 267     &evaluate_charge,
 268     NULL,
 269 };
 270
 271 /** \internal Selection method data for \p chain selection keyword. */
 272 gmx_ana_selmethod_t sm_altloc = {
 273     "altloc", STR_VALUE, SMETH_REQTOP | SMETH_CHARVAL,
 274     0, NULL,
 275     NULL,
 276     NULL,
 277     &check_pdbinfo,
 278     NULL,
 279     NULL,
 280     NULL,
 281     &evaluate_altloc,
 282     NULL,
 283 };
 284
 285 /** \internal Selection method data for \p occupancy selection keyword. */
 286 gmx_ana_selmethod_t sm_occupancy = {
 287     "occupancy", REAL_VALUE, SMETH_REQTOP,
 288     0, NULL,
 289     NULL,
 290     NULL,
 291     &check_pdbinfo,
 292     NULL,
 293     NULL,
 294     NULL,
 295     &evaluate_occupancy,
 296     NULL,
 297 };
 298
 299 /** \internal Selection method data for \p betafactor selection keyword. */
 300 gmx_ana_selmethod_t sm_betafactor = {
 301     "betafactor", REAL_VALUE, SMETH_REQTOP,
 302     0, NULL,
 303     NULL,
 304     NULL,
 305     &check_pdbinfo,
 306     NULL,
 307     NULL,
 308     NULL,
 309     &evaluate_betafactor,
 310     NULL,
 311 };
 312
 313 /** \internal Selection method data for \p x selection keyword. */
 314 gmx_ana_selmethod_t sm_x = {
 315     "x", REAL_VALUE, SMETH_DYNAMIC,
 316     0, NULL,
 317      NULL,
 318      NULL,
 319      NULL,
 320      NULL,
 321      NULL,
 322      NULL,
 323      NULL,
 324     &evaluate_x,
 325 };
 326
 327 /** \internal Selection method data for \p y selection keyword. */
 328 gmx_ana_selmethod_t sm_y = {
 329     "y", REAL_VALUE, SMETH_DYNAMIC,
 330     0, NULL,
 331      NULL,
 332      NULL,
 333      NULL,
 334      NULL,
 335      NULL,
 336      NULL,
 337      NULL,
 338     &evaluate_y,
 339 };
 340
 341 /** \internal Selection method data for \p z selection keyword. */
 342 gmx_ana_selmethod_t sm_z = {
 343     "z", REAL_VALUE, SMETH_DYNAMIC,
 344     0, NULL,
 345      NULL,
 346      NULL,
 347      NULL,
 348      NULL,
 349      NULL,
 350      NULL,
 351      NULL,
 352     &evaluate_z,
 353 };
 354
 355 /*!
 356  * See sel_updatefunc() for description of the parameters.
 357  * \p data is not used.
 358  *
 359  * Copies \p g to \p out->u.g.
 360  */
 361 static int
 362 evaluate_all(t_topology *top, t_trxframe *fr, t_pbc *pbc,
 363              gmx_ana_index_t *g, gmx_ana_selvalue_t *out, void *data)
 364 {
 365     gmx_ana_index_copy(out->u.g, g, FALSE);
 366     return 0;
 367 }
 368
 369 /*!
 370  * See sel_updatefunc() for description of the parameters.
 371  * \p data is not used.
 372  *
 373  * Returns an empty \p out->u.g.
 374  */
 375 static int
 376 evaluate_none(t_topology *top, t_trxframe *fr, t_pbc *pbc,
 377               gmx_ana_index_t *g, gmx_ana_selvalue_t *out, void *data)
 378 {
 379     out->u.g->isize = 0;
 380     return 0;
 381 }
 382
 383 /*!
 384  * See sel_updatefunc() for description of the parameters.
 385  * \p data is not used.
 386  *
 387  * Returns the indices for each atom in \p out->u.i.
 388  */
 389 static int
 390 evaluate_atomnr(t_topology *top, t_trxframe *fr, t_pbc *pbc,
 391                 gmx_ana_index_t *g, gmx_ana_selvalue_t *out, void *data)
 392 {
 393     int  i;
 394
 395     out->nr = g->isize;
 396     for (i = 0; i < g->isize; ++i)
 397     {
 398         out->u.i[i] = g->index[i] + 1;
 399     }
 400     return 0;
 401 }
 402
 403 /*!
 404  * See sel_updatefunc() for description of the parameters.
 405  * \p data is not used.
 406  *
 407  * Returns the residue numbers for each atom in \p out->u.i.
 408  */
 409 static int
 410 evaluate_resnr(t_topology *top, t_trxframe *fr, t_pbc *pbc,
 411                gmx_ana_index_t *g, gmx_ana_selvalue_t *out, void *data)
 412 {
 413     int  i;
 414     int  resind;
 415
 416     out->nr = g->isize;
 417     for (i = 0; i < g->isize; ++i)
 418     {
 419         resind = top->atoms.atom[g->index[i]].resind;
 420         out->u.i[i] = top->atoms.resinfo[resind].nr;
 421     }
 422     return 0;
 423 }
 424
 425 /*!
 426  * See sel_updatefunc() for description of the parameters.
 427  * \p data is not used.
 428  *
 429  * Returns the atom name for each atom in \p out->u.s.
 430  */
 431 static int
 432 evaluate_atomname(t_topology *top, t_trxframe *fr, t_pbc *pbc,
 433                   gmx_ana_index_t *g, gmx_ana_selvalue_t *out, void *data)
 434 {
 435     int  i;
 436
 437     out->nr = g->isize;
 438     for (i = 0; i < g->isize; ++i)
 439     {
 440         out->u.s[i] = *top->atoms.atomname[g->index[i]];
 441     }
 442     return 0;
 443 }
 444
 445 /*!
 446  * \param[in] top  Topology structure.
 447  * \param     npar Not used.
 448  * \param     param Not used.
 449  * \param     data Not used.
 450  * \returns   0 if atom types are present in the topology, -1 otherwise.
 451  *
 452  * If the atom types are not found, also prints an error message.
 453  */
 454 static int
 455 check_atomtype(t_topology *top, int npar, gmx_ana_selparam_t *param, void *data)
 456 {
 457     bool bOk;
 458
 459     bOk = (top != NULL && top->atoms.atomtype != NULL);
 460     if (!bOk)
 461     {
 462         fprintf(stderr, "Atom types not available in topology!\n");
 463         return -1;
 464     }
 465     return 0;
 466 }
 467
 468 /*!
 469  * See sel_updatefunc() for description of the parameters.
 470  * \p data is not used.
 471  *
 472  * Returns the atom type for each atom in \p out->u.s.
 473  * Segfaults if atom types are not found in the topology.
 474  */
 475 static int
 476 evaluate_atomtype(t_topology *top, t_trxframe *fr, t_pbc *pbc,
 477                   gmx_ana_index_t *g, gmx_ana_selvalue_t *out, void *data)
 478 {
 479     int  i;
 480
 481     out->nr = g->isize;
 482     for (i = 0; i < g->isize; ++i)
 483     {
 484         out->u.s[i] = *top->atoms.atomtype[g->index[i]];
 485     }
 486     return 0;
 487 }
 488
 489 /*!
 490  * See sel_updatefunc() for description of the parameters.
 491  * \p data is not used.
 492  *
 493  * Returns the residue name for each atom in \p out->u.s.
 494  */
 495 static int
 496 evaluate_resname(t_topology *top, t_trxframe *fr, t_pbc *pbc,
 497                  gmx_ana_index_t *g, gmx_ana_selvalue_t *out, void *data)
 498 {
 499     int  i;
 500     int  resind;
 501
 502     out->nr = g->isize;
 503     for (i = 0; i < g->isize; ++i)
 504     {
 505         resind = top->atoms.atom[g->index[i]].resind;
 506         out->u.s[i] = *top->atoms.resinfo[resind].name;
 507     }
 508     return 0;
 509 }
 510
 511 /*!
 512  * See sel_updatefunc() for description of the parameters.
 513  * \p data is not used.
 514  *
 515  * Returns the insertion code for each atom in \p out->u.s.
 516  */
 517 static int
 518 evaluate_insertcode(t_topology *top, t_trxframe *fr, t_pbc *pbc,
 519                     gmx_ana_index_t *g, gmx_ana_selvalue_t *out, void *data)
 520 {
 521     int  i;
 522     int  resind;
 523
 524     out->nr = g->isize;
 525     for (i = 0; i < g->isize; ++i)
 526     {
 527         resind = top->atoms.atom[g->index[i]].resind;
 528         out->u.s[i][0] = top->atoms.resinfo[resind].ic;
 529     }
 530     return 0;
 531 }
 532
 533 /*!
 534  * See sel_updatefunc() for description of the parameters.
 535  * \p data is not used.
 536  *
 537  * Returns the chain for each atom in \p out->u.s.
 538  */
 539 static int
 540 evaluate_chain(t_topology *top, t_trxframe *fr, t_pbc *pbc,
 541                gmx_ana_index_t *g, gmx_ana_selvalue_t *out, void *data)
 542 {
 543     int  i;
 544     int  resind;
 545
 546     out->nr = g->isize;
 547     for (i = 0; i < g->isize; ++i)
 548     {
 549         resind = top->atoms.atom[g->index[i]].resind;
 550         out->u.s[i][0] = top->atoms.resinfo[resind].chain;
 551     }
 552     return 0;
 553 }
 554
 555 /*!
 556  * See sel_updatefunc() for description of the parameters.
 557  * \p data is not used.
 558  *
 559  * Returns the mass for each atom in \p out->u.r.
 560  */
 561 static int
 562 evaluate_mass(t_topology *top, t_trxframe *fr, t_pbc *pbc,
 563               gmx_ana_index_t *g, gmx_ana_selvalue_t *out, void *data)
 564 {
 565     int  i;
 566
 567     out->nr = g->isize;
 568     for (i = 0; i < g->isize; ++i)
 569     {
 570         out->u.r[i] = top->atoms.atom[g->index[i]].m;
 571     }
 572     return 0;
 573 }
 574
 575 /*!
 576  * See sel_updatefunc() for description of the parameters.
 577  * \p data is not used.
 578  *
 579  * Returns the charge for each atom in \p out->u.r.
 580  */
 581 static int
 582 evaluate_charge(t_topology *top, t_trxframe *fr, t_pbc *pbc,
 583                 gmx_ana_index_t *g, gmx_ana_selvalue_t *out, void *data)
 584 {
 585     int  i;
 586
 587     out->nr = g->isize;
 588     for (i = 0; i < g->isize; ++i)
 589     {
 590         out->u.r[i] = top->atoms.atom[g->index[i]].q;
 591     }
 592     return 0;
 593 }
 594
 595 /*!
 596  * \param[in] top  Topology structure.
 597  * \param     npar Not used.
 598  * \param     param Not used.
 599  * \param     data Not used.
 600  * \returns   0 if PDB info is present in the topology, -1 otherwise.
 601  *
 602  * If PDB info is not found, also prints an error message.
 603  */
 604 static int
 605 check_pdbinfo(t_topology *top, int npar, gmx_ana_selparam_t *param, void *data)
 606 {
 607     bool bOk;
 608
 609     bOk = (top != NULL && top->atoms.pdbinfo != NULL);
 610     if (!bOk)
 611     {
 612         fprintf(stderr, "PDB info not available in topology!\n");
 613         return -1;
 614     }
 615     return 0;
 616 }
 617
 618 /*!
 619  * See sel_updatefunc() for description of the parameters.
 620  * \p data is not used.
 621  *
 622  * Returns the alternate location identifier for each atom in \p out->u.s.
 623  */
 624 static int
 625 evaluate_altloc(t_topology *top, t_trxframe *fr, t_pbc *pbc,
 626                 gmx_ana_index_t *g, gmx_ana_selvalue_t *out, void *data)
 627 {
 628     int  i;
 629
 630     out->nr = g->isize;
 631     for (i = 0; i < g->isize; ++i)
 632     {
 633         out->u.s[i][0] = top->atoms.pdbinfo[g->index[i]].altloc;
 634     }
 635     return 0;
 636 }
 637
 638 /*!
 639  * See sel_updatefunc() for description of the parameters.
 640  * \p data is not used.
 641  *
 642  * Returns the occupancy numbers for each atom in \p out->u.r.
 643  * Segfaults if PDB info is not found in the topology.
 644  */
 645 static int
 646 evaluate_occupancy(t_topology *top, t_trxframe *fr, t_pbc *pbc,
 647                    gmx_ana_index_t *g, gmx_ana_selvalue_t *out, void *data)
 648 {
 649     int  i;
 650
 651     out->nr = g->isize;
 652     for (i = 0; i < g->isize; ++i)
 653     {
 654         out->u.r[i] = top->atoms.pdbinfo[g->index[i]].occup;
 655     }
 656     return 0;
 657 }
 658
 659 /*!
 660  * See sel_updatefunc() for description of the parameters.
 661  * \p data is not used.
 662  *
 663  * Returns the B-factors for each atom in \p out->u.r.
 664  * Segfaults if PDB info is not found in the topology.
 665  */
 666 static int
 667 evaluate_betafactor(t_topology *top, t_trxframe *fr, t_pbc *pbc,
 668                     gmx_ana_index_t *g, gmx_ana_selvalue_t *out, void *data)
 669 {
 670     int  i;
 671
 672     out->nr = g->isize;
 673     for (i = 0; i < g->isize; ++i)
 674     {
 675         out->u.r[i] = top->atoms.pdbinfo[g->index[i]].bfac;
 676     }
 677     return 0;
 678 }
 679
 680 /*! \brief
 681  * Internal utility function for position keyword evaluation.
 682  *
 683  * \param[in]  fr   Current frame.
 684  * \param[in]  g    Index group for which the coordinates should be evaluated.
 685  * \param[out] out  Output array.
 686  * \param[in]  pos  Position data to use instead of atomic coordinates
 687  *   (can be NULL).
 688  * \param[in]  d    Coordinate index to evaluate (\p XX, \p YY or \p ZZ).
 689  *
 690  * This function is used internally by evaluate_x(), evaluate_y() and
 691  * evaluate_z() to do the actual evaluation.
 692  */
 693 static void
 694 evaluate_coord(t_trxframe *fr, gmx_ana_index_t *g, real out[],
 695                gmx_ana_pos_t *pos, int d)
 696 {
 697     int  b, i;
 698     real v;
 699
 700     if (pos)
 701     {
 702         for (b = 0; b < pos->nr; ++b)
 703         {
 704             v = pos->x[b][d];
 705             for (i = pos->m.mapb.index[b]; i < pos->m.mapb.index[b+1]; ++i)
 706             {
 707                 out[i] = v;
 708             }
 709         }
 710     }
 711     else
 712     {
 713         for (i = 0; i < g->isize; ++i)
 714         {
 715             out[i] = fr->x[g->index[i]][d];
 716         }
 717     }
 718 }
 719
 720 /*!
 721  * See sel_updatefunc_pos() for description of the parameters.
 722  * \p data is not used.
 723  *
 724  * Returns the \p x coordinate for each atom in \p out->u.r.
 725  */
 726 static int
 727 evaluate_x(t_topology *top, t_trxframe *fr, t_pbc *pbc,
 728            gmx_ana_pos_t *pos, gmx_ana_selvalue_t *out, void *data)
 729 {
 730     out->nr = pos->g->isize;
 731     evaluate_coord(fr, pos->g, out->u.r, pos, XX);
 732     return 0;
 733 }
 734
 735 /*!
 736  * See sel_updatefunc() for description of the parameters.
 737  * \p data is not used.
 738  *
 739  * Returns the \p y coordinate for each atom in \p out->u.r.
 740  */
 741 static int
 742 evaluate_y(t_topology *top, t_trxframe *fr, t_pbc *pbc,
 743            gmx_ana_pos_t *pos, gmx_ana_selvalue_t *out, void *data)
 744 {
 745     out->nr = pos->g->isize;
 746     evaluate_coord(fr, pos->g, out->u.r, pos, YY);
 747     return 0;
 748 }
 749
 750 /*!
 751  * See sel_updatefunc() for description of the parameters.
 752  * \p data is not used.
 753  *
 754  * Returns the \p z coordinate for each atom in \p out->u.r.
 755  */
 756 static int
 757 evaluate_z(t_topology *top, t_trxframe *fr, t_pbc *pbc,
 758            gmx_ana_pos_t *pos, gmx_ana_selvalue_t *out, void *data)
 759 {
 760     out->nr = pos->g->isize;
 761     evaluate_coord(fr, pos->g, out->u.r, pos, ZZ);
 762     return 0;
 763 }