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45 #include "gromacs/fileio/futil.h"
47 #include "gmx_fatal.h"
52 #include "fflibutil.h"
54 gpp_atomtype_t read_atype(const char *ffdir, t_symtab *tab)
59 char buf[STRLEN], name[STRLEN];
66 nfile = fflib_search_file_end(ffdir, ".atp", TRUE, &file);
71 for (f = 0; f < nfile; f++)
73 in = fflib_open(file[f]);
76 /* Skip blank or comment-only lines */
79 fgets2(buf, STRLEN, in);
86 while (!feof(in) && NULL != buf && strlen(buf) == 0);
88 if ((buf != NULL) && (sscanf(buf, "%s%lf", name, &m) == 2))
91 add_atomtype(at, tab, a, name, nb, 0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0 );
92 fprintf(stderr, "\rAtomtype %d", nratt+1);
98 fprintf(stderr, "\n");
104 static void print_resatoms(FILE *out, gpp_atomtype_t atype, t_restp *rtp)
109 /* fprintf(out,"%5s\n",rtp->resname);
110 fprintf(out,"%5d\n",rtp->natom); */
111 fprintf(out, "[ %s ]\n", rtp->resname);
112 fprintf(out, " [ atoms ]\n");
114 for (j = 0; (j < rtp->natom); j++)
116 tp = rtp->atom[j].type;
117 tpnm = get_atomtype_name(tp, atype);
120 gmx_fatal(FARGS, "Incorrect atomtype (%d)", tp);
122 fprintf(out, "%6s %6s %8.3f %6d\n",
123 *(rtp->atomname[j]), tpnm, rtp->atom[j].q, rtp->cgnr[j]);
127 static gmx_bool read_atoms(FILE *in, char *line,
128 t_restp *r0, t_symtab *tab, gpp_atomtype_t atype)
130 int i, j, cg, maxentries;
131 char buf[256], buf1[256];
140 while (get_a_line(in, line, STRLEN) && (strchr(line, '[') == NULL))
142 if (sscanf(line, "%s%s%lf%d", buf, buf1, &q, &cg) != 4)
149 srenew(r0->atom, maxentries);
150 srenew(r0->atomname, maxentries);
151 srenew(r0->cgnr, maxentries);
153 r0->atomname[i] = put_symtab(tab, buf);
156 j = get_atomtype_type(buf1, atype);
159 gmx_fatal(FARGS, "Atom type %s (residue %s) not found in atomtype "
160 "database", buf1, r0->resname);
162 r0->atom[i].type = j;
163 r0->atom[i].m = get_atomtype_massA(j, atype);
168 srenew(r0->atomname, i);
174 gmx_bool read_bondeds(int bt, FILE *in, char *line, t_restp *rtp)
179 maxrb = rtp->rb[bt].nb;
180 while (get_a_line(in, line, STRLEN) && (strchr(line, '[') == NULL))
182 if (rtp->rb[bt].nb >= maxrb)
185 srenew(rtp->rb[bt].b, maxrb);
188 for (j = 0; j < btsNiatoms[bt]; j++)
190 if (sscanf(line+n, "%s%n", str, &ni) == 1)
192 rtp->rb[bt].b[rtp->rb[bt].nb].a[j] = strdup(str);
200 for (; j < MAXATOMLIST; j++)
202 rtp->rb[bt].b[rtp->rb[bt].nb].a[j] = NULL;
204 while (isspace(line[n]))
209 rtp->rb[bt].b[rtp->rb[bt].nb].s = strdup(line+n);
212 /* give back unused memory */
213 srenew(rtp->rb[bt].b, rtp->rb[bt].nb);
218 static void print_resbondeds(FILE *out, int bt, t_restp *rtp)
224 fprintf(out, " [ %s ]\n", btsNames[bt]);
226 for (i = 0; i < rtp->rb[bt].nb; i++)
228 for (j = 0; j < btsNiatoms[bt]; j++)
230 fprintf(out, "%6s ", rtp->rb[bt].b[i].a[j]);
232 if (rtp->rb[bt].b[i].s[0])
234 fprintf(out, " %s", rtp->rb[bt].b[i].s);
241 static void check_rtp(int nrtp, t_restp rtp[], char *libfn)
245 /* check for double entries, assuming list is already sorted */
246 for (i = 1; (i < nrtp); i++)
248 if (gmx_strcasecmp(rtp[i-1].resname, rtp[i].resname) == 0)
250 fprintf(stderr, "WARNING double entry %s in file %s\n",
251 rtp[i].resname, libfn);
256 static int comprtp(const void *a, const void *b)
263 return gmx_strcasecmp(ra->resname, rb->resname);
266 int get_bt(char* header)
270 for (i = 0; i < ebtsNR; i++)
272 if (gmx_strcasecmp(btsNames[i], header) == 0)
280 void clear_t_restp(t_restp *rrtp)
282 memset((void *)rrtp, 0, sizeof(t_restp));
285 /* print all the ebtsNR type numbers */
286 void print_resall_header(FILE *out, t_restp rtp[])
288 fprintf(out, "[ bondedtypes ]\n");
289 fprintf(out, "; bonds angles dihedrals impropers all_dihedrals nr_exclusions HH14 remove_dih\n");
290 fprintf(out, " %5d %6d %9d %9d %14d %14d %14d %14d\n\n",
295 rtp[0].bKeepAllGeneratedDihedrals,
297 rtp[0].bGenerateHH14Interactions,
298 rtp[0].bRemoveDihedralIfWithImproper);
301 void print_resall(FILE *out, int nrtp, t_restp rtp[],
302 gpp_atomtype_t atype)
311 print_resall_header(out, rtp);
313 for (i = 0; i < nrtp; i++)
315 if (rtp[i].natom > 0)
317 print_resatoms(out, atype, &rtp[i]);
318 for (bt = 0; bt < ebtsNR; bt++)
320 print_resbondeds(out, bt, &rtp[i]);
326 void read_resall(char *rrdb, int *nrtpptr, t_restp **rtp,
327 gpp_atomtype_t atype, t_symtab *tab,
328 gmx_bool bAllowOverrideRTP)
331 char filebase[STRLEN], *ptr, line[STRLEN], header[STRLEN];
332 int i, nrtp, maxrtp, bt, nparam;
333 int dum1, dum2, dum3;
334 t_restp *rrtp, *header_settings;
335 gmx_bool bNextResidue, bError;
338 fflib_filename_base(rrdb, filebase, STRLEN);
340 in = fflib_open(rrdb);
344 fprintf(debug, "%9s %5s", "Residue", "atoms");
345 for (i = 0; i < ebtsNR; i++)
347 fprintf(debug, " %10s", btsNames[i]);
349 fprintf(debug, "\n");
351 snew(header_settings, 1);
353 /* these bonded parameters will overwritten be when *
354 * there is a [ bondedtypes ] entry in the .rtp file */
355 header_settings->rb[ebtsBONDS].type = 1; /* normal bonds */
356 header_settings->rb[ebtsANGLES].type = 1; /* normal angles */
357 header_settings->rb[ebtsPDIHS].type = 1; /* normal dihedrals */
358 header_settings->rb[ebtsIDIHS].type = 2; /* normal impropers */
359 header_settings->rb[ebtsEXCLS].type = 1; /* normal exclusions */
360 header_settings->rb[ebtsCMAP].type = 1; /* normal cmap torsions */
362 header_settings->bKeepAllGeneratedDihedrals = FALSE;
363 header_settings->nrexcl = 3;
364 header_settings->bGenerateHH14Interactions = TRUE;
365 header_settings->bRemoveDihedralIfWithImproper = TRUE;
367 /* Column 5 & 6 aren't really bonded types, but we include
368 * them here to avoid introducing a new section:
369 * Column 5 : This controls the generation of dihedrals from the bonding.
370 * All possible dihedrals are generated automatically. A value of
371 * 1 here means that all these are retained. A value of
372 * 0 here requires generated dihedrals be removed if
373 * * there are any dihedrals on the same central atoms
374 * specified in the residue topology, or
375 * * there are other identical generated dihedrals
376 * sharing the same central atoms, or
377 * * there are other generated dihedrals sharing the
378 * same central bond that have fewer hydrogen atoms
379 * Column 6: Number of bonded neighbors to exclude.
380 * Column 7: Generate 1,4 interactions between two hydrogen atoms
381 * Column 8: Remove proper dihedrals if centered on the same bond
382 * as an improper dihedral
384 get_a_line(in, line, STRLEN);
385 if (!get_header(line, header))
387 gmx_fatal(FARGS, "in .rtp file at line:\n%s\n", line);
389 if (gmx_strncasecmp("bondedtypes", header, 5) == 0)
391 get_a_line(in, line, STRLEN);
392 if ((nparam = sscanf(line, "%d %d %d %d %d %d %d %d",
393 &header_settings->rb[ebtsBONDS].type, &header_settings->rb[ebtsANGLES].type,
394 &header_settings->rb[ebtsPDIHS].type, &header_settings->rb[ebtsIDIHS].type,
395 &dum1, &header_settings->nrexcl, &dum2, &dum3)) < 4)
397 gmx_fatal(FARGS, "need 4 to 8 parameters in the header of .rtp file %s at line:\n%s\n", rrdb, line);
399 header_settings->bKeepAllGeneratedDihedrals = (dum1 != 0);
400 header_settings->bGenerateHH14Interactions = (dum2 != 0);
401 header_settings->bRemoveDihedralIfWithImproper = (dum3 != 0);
402 get_a_line(in, line, STRLEN);
405 fprintf(stderr, "Using default: not generating all possible dihedrals\n");
406 header_settings->bKeepAllGeneratedDihedrals = FALSE;
410 fprintf(stderr, "Using default: excluding 3 bonded neighbors\n");
411 header_settings->nrexcl = 3;
415 fprintf(stderr, "Using default: generating 1,4 H--H interactions\n");
416 header_settings->bGenerateHH14Interactions = TRUE;
420 fprintf(stderr, "Using default: removing proper dihedrals found on the same bond as a proper dihedral\n");
421 header_settings->bRemoveDihedralIfWithImproper = TRUE;
427 "Reading .rtp file without '[ bondedtypes ]' directive,\n"
428 "Will proceed as if the entry was:\n");
429 print_resall_header(stderr, header_settings);
431 /* We don't know the current size of rrtp, but simply realloc immediately */
440 srenew(rrtp, maxrtp);
443 /* Initialise rtp entry structure */
444 rrtp[nrtp] = *header_settings;
445 if (!get_header(line, header))
447 gmx_fatal(FARGS, "in .rtp file at line:\n%s\n", line);
449 rrtp[nrtp].resname = strdup(header);
450 rrtp[nrtp].filebase = strdup(filebase);
452 get_a_line(in, line, STRLEN);
454 bNextResidue = FALSE;
457 if (!get_header(line, header))
466 /* header is an bonded directive */
467 bError = !read_bondeds(bt, in, line, &rrtp[nrtp]);
469 else if (gmx_strncasecmp("atoms", header, 5) == 0)
471 /* header is the atoms directive */
472 bError = !read_atoms(in, line, &(rrtp[nrtp]), tab, atype);
476 /* else header must be a residue name */
482 gmx_fatal(FARGS, "in .rtp file in residue %s at line:\n%s\n",
483 rrtp[nrtp].resname, line);
486 while (!feof(in) && !bNextResidue);
488 if (rrtp[nrtp].natom == 0)
490 gmx_fatal(FARGS, "No atoms found in .rtp file in residue %s\n",
495 fprintf(debug, "%3d %5s %5d",
496 nrtp+1, rrtp[nrtp].resname, rrtp[nrtp].natom);
497 for (i = 0; i < ebtsNR; i++)
499 fprintf(debug, " %10d", rrtp[nrtp].rb[i].nb);
501 fprintf(debug, "\n");
505 for (i = 0; i < nrtp; i++)
507 if (gmx_strcasecmp(rrtp[i].resname, rrtp[nrtp].resname) == 0)
516 fprintf(stderr, "\rResidue %d", nrtp);
520 if (firstrtp >= *nrtpptr)
522 gmx_fatal(FARGS, "Found a second entry for '%s' in '%s'",
523 rrtp[nrtp].resname, rrdb);
525 if (bAllowOverrideRTP)
527 fprintf(stderr, "\n");
528 fprintf(stderr, "Found another rtp entry for '%s' in '%s', ignoring this entry and keeping the one from '%s.rtp'\n",
529 rrtp[nrtp].resname, rrdb, rrtp[firstrtp].filebase);
530 /* We should free all the data for this entry.
531 * The current code gives a lot of dangling pointers.
533 clear_t_restp(&rrtp[nrtp]);
537 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);
542 /* give back unused memory */
545 fprintf(stderr, "\nSorting it all out...\n");
546 qsort(rrtp, nrtp, (size_t)sizeof(rrtp[0]), comprtp);
548 check_rtp(nrtp, rrtp, rrdb);
554 /************************************************************
558 ***********************************************************/
559 static gmx_bool is_sign(char c)
561 return (c == '+' || c == '-');
564 /* Compares if the strins match except for a sign at the end
565 * of (only) one of the two.
567 static int neq_str_sign(const char *a1, const char *a2)
571 l1 = (int)strlen(a1);
572 l2 = (int)strlen(a2);
576 ((l1 == l2+1 && is_sign(a1[l1-1])) ||
577 (l2 == l1+1 && is_sign(a2[l2-1]))) &&
578 gmx_strncasecmp(a1, a2, lm) == 0)
588 char *search_rtp(const char *key, int nrtp, t_restp rtp[])
590 int i, n, nbest, best, besti;
591 char bestbuf[STRLEN];
595 /* We want to match at least one character */
597 for (i = 0; (i < nrtp); i++)
599 if (gmx_strcasecmp(key, rtp[i].resname) == 0)
607 /* Allow a mismatch of at most a sign character (with warning) */
608 n = neq_str_sign(key, rtp[i].resname);
610 n+1 >= (int)strlen(key) &&
611 n+1 >= (int)strlen(rtp[i].resname))
617 strcpy(bestbuf, rtp[besti].resname);
621 strcat(bestbuf, " or ");
622 strcat(bestbuf, rtp[i].resname);
637 gmx_fatal(FARGS, "Residue '%s' not found in residue topology database, looks a bit like %s", key, bestbuf);
639 else if (besti == -1)
641 gmx_fatal(FARGS, "Residue '%s' not found in residue topology database", key);
643 if (gmx_strcasecmp(rtp[besti].resname, key) != 0)
646 "\nWARNING: '%s' not found in residue topology database, "
647 "trying to use '%s'\n\n", key, rtp[besti].resname);
650 return rtp[besti].resname;
653 t_restp *get_restp(const char *rtpname, int nrtp, t_restp rtp[])
658 while (i < nrtp && gmx_strcasecmp(rtpname, rtp[i].resname) != 0)
664 /* This should never happen, since search_rtp should have been called
665 * before calling get_restp.
667 gmx_fatal(FARGS, "Residue type '%s' not found in residue topology database", rtpname);