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45 #include "gromacs/legacyheaders/macros.h"
48 #include "fflibutil.h"
50 #include "gromacs/fileio/strdb.h"
51 #include "gromacs/topology/symtab.h"
52 #include "gromacs/utility/cstringutil.h"
53 #include "gromacs/utility/fatalerror.h"
54 #include "gromacs/utility/futil.h"
55 #include "gromacs/utility/smalloc.h"
57 gpp_atomtype_t read_atype(const char *ffdir, t_symtab *tab)
62 char buf[STRLEN], name[STRLEN];
69 nfile = fflib_search_file_end(ffdir, ".atp", TRUE, &file);
74 for (f = 0; f < nfile; f++)
76 in = fflib_open(file[f]);
79 /* Skip blank or comment-only lines */
82 if (fgets2(buf, STRLEN, in) != NULL)
88 while (!feof(in) && strlen(buf) == 0);
90 if (sscanf(buf, "%s%lf", name, &m) == 2)
93 add_atomtype(at, tab, a, name, nb, 0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0 );
94 fprintf(stderr, "\rAtomtype %d", ++nratt);
98 fprintf(stderr, "\nInvalid format: %s\n", buf);
104 fprintf(stderr, "\n");
110 static void print_resatoms(FILE *out, gpp_atomtype_t atype, t_restp *rtp)
115 /* fprintf(out,"%5s\n",rtp->resname);
116 fprintf(out,"%5d\n",rtp->natom); */
117 fprintf(out, "[ %s ]\n", rtp->resname);
118 fprintf(out, " [ atoms ]\n");
120 for (j = 0; (j < rtp->natom); j++)
122 tp = rtp->atom[j].type;
123 tpnm = get_atomtype_name(tp, atype);
126 gmx_fatal(FARGS, "Incorrect atomtype (%d)", tp);
128 fprintf(out, "%6s %6s %8.3f %6d\n",
129 *(rtp->atomname[j]), tpnm, rtp->atom[j].q, rtp->cgnr[j]);
133 static gmx_bool read_atoms(FILE *in, char *line,
134 t_restp *r0, t_symtab *tab, gpp_atomtype_t atype)
136 int i, j, cg, maxentries;
137 char buf[256], buf1[256];
146 while (get_a_line(in, line, STRLEN) && (strchr(line, '[') == NULL))
148 if (sscanf(line, "%s%s%lf%d", buf, buf1, &q, &cg) != 4)
155 srenew(r0->atom, maxentries);
156 srenew(r0->atomname, maxentries);
157 srenew(r0->cgnr, maxentries);
159 r0->atomname[i] = put_symtab(tab, buf);
162 j = get_atomtype_type(buf1, atype);
165 gmx_fatal(FARGS, "Atom type %s (residue %s) not found in atomtype "
166 "database", buf1, r0->resname);
168 r0->atom[i].type = j;
169 r0->atom[i].m = get_atomtype_massA(j, atype);
174 srenew(r0->atomname, i);
180 gmx_bool read_bondeds(int bt, FILE *in, char *line, t_restp *rtp)
185 maxrb = rtp->rb[bt].nb;
186 while (get_a_line(in, line, STRLEN) && (strchr(line, '[') == NULL))
188 if (rtp->rb[bt].nb >= maxrb)
191 srenew(rtp->rb[bt].b, maxrb);
194 for (j = 0; j < btsNiatoms[bt]; j++)
196 if (sscanf(line+n, "%s%n", str, &ni) == 1)
198 rtp->rb[bt].b[rtp->rb[bt].nb].a[j] = gmx_strdup(str);
206 for (; j < MAXATOMLIST; j++)
208 rtp->rb[bt].b[rtp->rb[bt].nb].a[j] = NULL;
210 while (isspace(line[n]))
215 rtp->rb[bt].b[rtp->rb[bt].nb].s = gmx_strdup(line+n);
218 /* give back unused memory */
219 srenew(rtp->rb[bt].b, rtp->rb[bt].nb);
224 static void print_resbondeds(FILE *out, int bt, t_restp *rtp)
230 fprintf(out, " [ %s ]\n", btsNames[bt]);
232 for (i = 0; i < rtp->rb[bt].nb; i++)
234 for (j = 0; j < btsNiatoms[bt]; j++)
236 fprintf(out, "%6s ", rtp->rb[bt].b[i].a[j]);
238 if (rtp->rb[bt].b[i].s[0])
240 fprintf(out, " %s", rtp->rb[bt].b[i].s);
247 static void check_rtp(int nrtp, t_restp rtp[], char *libfn)
251 /* check for double entries, assuming list is already sorted */
252 for (i = 1; (i < nrtp); i++)
254 if (gmx_strcasecmp(rtp[i-1].resname, rtp[i].resname) == 0)
256 fprintf(stderr, "WARNING double entry %s in file %s\n",
257 rtp[i].resname, libfn);
262 static int comprtp(const void *a, const void *b)
269 return gmx_strcasecmp(ra->resname, rb->resname);
272 int get_bt(char* header)
276 for (i = 0; i < ebtsNR; i++)
278 if (gmx_strcasecmp(btsNames[i], header) == 0)
286 void clear_t_restp(t_restp *rrtp)
288 memset((void *)rrtp, 0, sizeof(t_restp));
291 /* print all the ebtsNR type numbers */
292 void print_resall_header(FILE *out, t_restp rtp[])
294 fprintf(out, "[ bondedtypes ]\n");
295 fprintf(out, "; bonds angles dihedrals impropers all_dihedrals nr_exclusions HH14 remove_dih\n");
296 fprintf(out, " %5d %6d %9d %9d %14d %14d %14d %14d\n\n",
301 rtp[0].bKeepAllGeneratedDihedrals,
303 rtp[0].bGenerateHH14Interactions,
304 rtp[0].bRemoveDihedralIfWithImproper);
307 void print_resall(FILE *out, int nrtp, t_restp rtp[],
308 gpp_atomtype_t atype)
317 print_resall_header(out, rtp);
319 for (i = 0; i < nrtp; i++)
321 if (rtp[i].natom > 0)
323 print_resatoms(out, atype, &rtp[i]);
324 for (bt = 0; bt < ebtsNR; bt++)
326 print_resbondeds(out, bt, &rtp[i]);
332 void read_resall(char *rrdb, int *nrtpptr, t_restp **rtp,
333 gpp_atomtype_t atype, t_symtab *tab,
334 gmx_bool bAllowOverrideRTP)
337 char filebase[STRLEN], *ptr, line[STRLEN], header[STRLEN];
338 int i, nrtp, maxrtp, bt, nparam;
339 int dum1, dum2, dum3;
340 t_restp *rrtp, *header_settings;
341 gmx_bool bNextResidue, bError;
344 fflib_filename_base(rrdb, filebase, STRLEN);
346 in = fflib_open(rrdb);
350 fprintf(debug, "%9s %5s", "Residue", "atoms");
351 for (i = 0; i < ebtsNR; i++)
353 fprintf(debug, " %10s", btsNames[i]);
355 fprintf(debug, "\n");
357 snew(header_settings, 1);
359 /* these bonded parameters will overwritten be when *
360 * there is a [ bondedtypes ] entry in the .rtp file */
361 header_settings->rb[ebtsBONDS].type = 1; /* normal bonds */
362 header_settings->rb[ebtsANGLES].type = 1; /* normal angles */
363 header_settings->rb[ebtsPDIHS].type = 1; /* normal dihedrals */
364 header_settings->rb[ebtsIDIHS].type = 2; /* normal impropers */
365 header_settings->rb[ebtsEXCLS].type = 1; /* normal exclusions */
366 header_settings->rb[ebtsCMAP].type = 1; /* normal cmap torsions */
368 header_settings->bKeepAllGeneratedDihedrals = FALSE;
369 header_settings->nrexcl = 3;
370 header_settings->bGenerateHH14Interactions = TRUE;
371 header_settings->bRemoveDihedralIfWithImproper = TRUE;
373 /* Column 5 & 6 aren't really bonded types, but we include
374 * them here to avoid introducing a new section:
375 * Column 5 : This controls the generation of dihedrals from the bonding.
376 * All possible dihedrals are generated automatically. A value of
377 * 1 here means that all these are retained. A value of
378 * 0 here requires generated dihedrals be removed if
379 * * there are any dihedrals on the same central atoms
380 * specified in the residue topology, or
381 * * there are other identical generated dihedrals
382 * sharing the same central atoms, or
383 * * there are other generated dihedrals sharing the
384 * same central bond that have fewer hydrogen atoms
385 * Column 6: Number of bonded neighbors to exclude.
386 * Column 7: Generate 1,4 interactions between two hydrogen atoms
387 * Column 8: Remove proper dihedrals if centered on the same bond
388 * as an improper dihedral
390 get_a_line(in, line, STRLEN);
391 if (!get_header(line, header))
393 gmx_fatal(FARGS, "in .rtp file at line:\n%s\n", line);
395 if (gmx_strncasecmp("bondedtypes", header, 5) == 0)
397 get_a_line(in, line, STRLEN);
398 if ((nparam = sscanf(line, "%d %d %d %d %d %d %d %d",
399 &header_settings->rb[ebtsBONDS].type, &header_settings->rb[ebtsANGLES].type,
400 &header_settings->rb[ebtsPDIHS].type, &header_settings->rb[ebtsIDIHS].type,
401 &dum1, &header_settings->nrexcl, &dum2, &dum3)) < 4)
403 gmx_fatal(FARGS, "need 4 to 8 parameters in the header of .rtp file %s at line:\n%s\n", rrdb, line);
405 header_settings->bKeepAllGeneratedDihedrals = (dum1 != 0);
406 header_settings->bGenerateHH14Interactions = (dum2 != 0);
407 header_settings->bRemoveDihedralIfWithImproper = (dum3 != 0);
408 get_a_line(in, line, STRLEN);
411 fprintf(stderr, "Using default: not generating all possible dihedrals\n");
412 header_settings->bKeepAllGeneratedDihedrals = FALSE;
416 fprintf(stderr, "Using default: excluding 3 bonded neighbors\n");
417 header_settings->nrexcl = 3;
421 fprintf(stderr, "Using default: generating 1,4 H--H interactions\n");
422 header_settings->bGenerateHH14Interactions = TRUE;
426 fprintf(stderr, "Using default: removing proper dihedrals found on the same bond as a proper dihedral\n");
427 header_settings->bRemoveDihedralIfWithImproper = TRUE;
433 "Reading .rtp file without '[ bondedtypes ]' directive,\n"
434 "Will proceed as if the entry was:\n");
435 print_resall_header(stderr, header_settings);
437 /* We don't know the current size of rrtp, but simply realloc immediately */
446 srenew(rrtp, maxrtp);
449 /* Initialise rtp entry structure */
450 rrtp[nrtp] = *header_settings;
451 if (!get_header(line, header))
453 gmx_fatal(FARGS, "in .rtp file at line:\n%s\n", line);
455 rrtp[nrtp].resname = gmx_strdup(header);
456 rrtp[nrtp].filebase = gmx_strdup(filebase);
458 get_a_line(in, line, STRLEN);
460 bNextResidue = FALSE;
463 if (!get_header(line, header))
472 /* header is an bonded directive */
473 bError = !read_bondeds(bt, in, line, &rrtp[nrtp]);
475 else if (gmx_strncasecmp("atoms", header, 5) == 0)
477 /* header is the atoms directive */
478 bError = !read_atoms(in, line, &(rrtp[nrtp]), tab, atype);
482 /* else header must be a residue name */
488 gmx_fatal(FARGS, "in .rtp file in residue %s at line:\n%s\n",
489 rrtp[nrtp].resname, line);
492 while (!feof(in) && !bNextResidue);
494 if (rrtp[nrtp].natom == 0)
496 gmx_fatal(FARGS, "No atoms found in .rtp file in residue %s\n",
501 fprintf(debug, "%3d %5s %5d",
502 nrtp+1, rrtp[nrtp].resname, rrtp[nrtp].natom);
503 for (i = 0; i < ebtsNR; i++)
505 fprintf(debug, " %10d", rrtp[nrtp].rb[i].nb);
507 fprintf(debug, "\n");
511 for (i = 0; i < nrtp; i++)
513 if (gmx_strcasecmp(rrtp[i].resname, rrtp[nrtp].resname) == 0)
522 fprintf(stderr, "\rResidue %d", nrtp);
526 if (firstrtp >= *nrtpptr)
528 gmx_fatal(FARGS, "Found a second entry for '%s' in '%s'",
529 rrtp[nrtp].resname, rrdb);
531 if (bAllowOverrideRTP)
533 fprintf(stderr, "\n");
534 fprintf(stderr, "Found another rtp entry for '%s' in '%s', ignoring this entry and keeping the one from '%s.rtp'\n",
535 rrtp[nrtp].resname, rrdb, rrtp[firstrtp].filebase);
536 /* We should free all the data for this entry.
537 * The current code gives a lot of dangling pointers.
539 clear_t_restp(&rrtp[nrtp]);
543 gmx_fatal(FARGS, "Found rtp entries for '%s' in both '%s' and '%s'. If you want the first definition to override the second one, set the -rtpo option of pdb2gmx.", rrtp[nrtp].resname, rrtp[firstrtp].filebase, rrdb);
548 /* give back unused memory */
551 fprintf(stderr, "\nSorting it all out...\n");
552 qsort(rrtp, nrtp, (size_t)sizeof(rrtp[0]), comprtp);
554 check_rtp(nrtp, rrtp, rrdb);
560 /************************************************************
564 ***********************************************************/
565 static gmx_bool is_sign(char c)
567 return (c == '+' || c == '-');
570 /* Compares if the strins match except for a sign at the end
571 * of (only) one of the two.
573 static int neq_str_sign(const char *a1, const char *a2)
577 l1 = (int)strlen(a1);
578 l2 = (int)strlen(a2);
582 ((l1 == l2+1 && is_sign(a1[l1-1])) ||
583 (l2 == l1+1 && is_sign(a2[l2-1]))) &&
584 gmx_strncasecmp(a1, a2, lm) == 0)
594 char *search_rtp(const char *key, int nrtp, t_restp rtp[])
596 int i, n, nbest, best, besti;
597 char bestbuf[STRLEN];
601 /* We want to match at least one character */
603 for (i = 0; (i < nrtp); i++)
605 if (gmx_strcasecmp(key, rtp[i].resname) == 0)
613 /* Allow a mismatch of at most a sign character (with warning) */
614 n = neq_str_sign(key, rtp[i].resname);
616 n+1 >= (int)strlen(key) &&
617 n+1 >= (int)strlen(rtp[i].resname))
623 strcpy(bestbuf, rtp[besti].resname);
627 strcat(bestbuf, " or ");
628 strcat(bestbuf, rtp[i].resname);
643 gmx_fatal(FARGS, "Residue '%s' not found in residue topology database, looks a bit like %s", key, bestbuf);
645 else if (besti == -1)
647 gmx_fatal(FARGS, "Residue '%s' not found in residue topology database", key);
649 if (gmx_strcasecmp(rtp[besti].resname, key) != 0)
652 "\nWARNING: '%s' not found in residue topology database, "
653 "trying to use '%s'\n\n", key, rtp[besti].resname);
656 return rtp[besti].resname;
659 t_restp *get_restp(const char *rtpname, int nrtp, t_restp rtp[])
664 while (i < nrtp && gmx_strcasecmp(rtpname, rtp[i].resname) != 0)
670 /* This should never happen, since search_rtp should have been called
671 * before calling get_restp.
673 gmx_fatal(FARGS, "Residue type '%s' not found in residue topology database", rtpname);