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44 #include "gromacs/fileio/futil.h"
46 #include "gmx_fatal.h"
51 #include "fflibutil.h"
53 #include "gromacs/fileio/strdb.h"
55 gpp_atomtype_t read_atype(const char *ffdir, t_symtab *tab)
60 char buf[STRLEN], name[STRLEN];
67 nfile = fflib_search_file_end(ffdir, ".atp", TRUE, &file);
72 for (f = 0; f < nfile; f++)
74 in = fflib_open(file[f]);
77 /* Skip blank or comment-only lines */
80 fgets2(buf, STRLEN, in);
87 while (!feof(in) && NULL != buf && strlen(buf) == 0);
89 if ((buf != NULL) && (sscanf(buf, "%s%lf", name, &m) == 2))
92 add_atomtype(at, tab, a, name, nb, 0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0 );
93 fprintf(stderr, "\rAtomtype %d", nratt+1);
99 fprintf(stderr, "\n");
105 static void print_resatoms(FILE *out, gpp_atomtype_t atype, t_restp *rtp)
110 /* fprintf(out,"%5s\n",rtp->resname);
111 fprintf(out,"%5d\n",rtp->natom); */
112 fprintf(out, "[ %s ]\n", rtp->resname);
113 fprintf(out, " [ atoms ]\n");
115 for (j = 0; (j < rtp->natom); j++)
117 tp = rtp->atom[j].type;
118 tpnm = get_atomtype_name(tp, atype);
121 gmx_fatal(FARGS, "Incorrect atomtype (%d)", tp);
123 fprintf(out, "%6s %6s %8.3f %6d\n",
124 *(rtp->atomname[j]), tpnm, rtp->atom[j].q, rtp->cgnr[j]);
128 static gmx_bool read_atoms(FILE *in, char *line,
129 t_restp *r0, t_symtab *tab, gpp_atomtype_t atype)
131 int i, j, cg, maxentries;
132 char buf[256], buf1[256];
141 while (get_a_line(in, line, STRLEN) && (strchr(line, '[') == NULL))
143 if (sscanf(line, "%s%s%lf%d", buf, buf1, &q, &cg) != 4)
150 srenew(r0->atom, maxentries);
151 srenew(r0->atomname, maxentries);
152 srenew(r0->cgnr, maxentries);
154 r0->atomname[i] = put_symtab(tab, buf);
157 j = get_atomtype_type(buf1, atype);
160 gmx_fatal(FARGS, "Atom type %s (residue %s) not found in atomtype "
161 "database", buf1, r0->resname);
163 r0->atom[i].type = j;
164 r0->atom[i].m = get_atomtype_massA(j, atype);
169 srenew(r0->atomname, i);
175 gmx_bool read_bondeds(int bt, FILE *in, char *line, t_restp *rtp)
180 maxrb = rtp->rb[bt].nb;
181 while (get_a_line(in, line, STRLEN) && (strchr(line, '[') == NULL))
183 if (rtp->rb[bt].nb >= maxrb)
186 srenew(rtp->rb[bt].b, maxrb);
189 for (j = 0; j < btsNiatoms[bt]; j++)
191 if (sscanf(line+n, "%s%n", str, &ni) == 1)
193 rtp->rb[bt].b[rtp->rb[bt].nb].a[j] = strdup(str);
201 for (; j < MAXATOMLIST; j++)
203 rtp->rb[bt].b[rtp->rb[bt].nb].a[j] = NULL;
205 while (isspace(line[n]))
210 rtp->rb[bt].b[rtp->rb[bt].nb].s = strdup(line+n);
213 /* give back unused memory */
214 srenew(rtp->rb[bt].b, rtp->rb[bt].nb);
219 static void print_resbondeds(FILE *out, int bt, t_restp *rtp)
225 fprintf(out, " [ %s ]\n", btsNames[bt]);
227 for (i = 0; i < rtp->rb[bt].nb; i++)
229 for (j = 0; j < btsNiatoms[bt]; j++)
231 fprintf(out, "%6s ", rtp->rb[bt].b[i].a[j]);
233 if (rtp->rb[bt].b[i].s[0])
235 fprintf(out, " %s", rtp->rb[bt].b[i].s);
242 static void check_rtp(int nrtp, t_restp rtp[], char *libfn)
246 /* check for double entries, assuming list is already sorted */
247 for (i = 1; (i < nrtp); i++)
249 if (gmx_strcasecmp(rtp[i-1].resname, rtp[i].resname) == 0)
251 fprintf(stderr, "WARNING double entry %s in file %s\n",
252 rtp[i].resname, libfn);
257 static int comprtp(const void *a, const void *b)
264 return gmx_strcasecmp(ra->resname, rb->resname);
267 int get_bt(char* header)
271 for (i = 0; i < ebtsNR; i++)
273 if (gmx_strcasecmp(btsNames[i], header) == 0)
281 void clear_t_restp(t_restp *rrtp)
283 memset((void *)rrtp, 0, sizeof(t_restp));
286 /* print all the ebtsNR type numbers */
287 void print_resall_header(FILE *out, t_restp rtp[])
289 fprintf(out, "[ bondedtypes ]\n");
290 fprintf(out, "; bonds angles dihedrals impropers all_dihedrals nr_exclusions HH14 remove_dih\n");
291 fprintf(out, " %5d %6d %9d %9d %14d %14d %14d %14d\n\n",
296 rtp[0].bKeepAllGeneratedDihedrals,
298 rtp[0].bGenerateHH14Interactions,
299 rtp[0].bRemoveDihedralIfWithImproper);
302 void print_resall(FILE *out, int nrtp, t_restp rtp[],
303 gpp_atomtype_t atype)
312 print_resall_header(out, rtp);
314 for (i = 0; i < nrtp; i++)
316 if (rtp[i].natom > 0)
318 print_resatoms(out, atype, &rtp[i]);
319 for (bt = 0; bt < ebtsNR; bt++)
321 print_resbondeds(out, bt, &rtp[i]);
327 void read_resall(char *rrdb, int *nrtpptr, t_restp **rtp,
328 gpp_atomtype_t atype, t_symtab *tab,
329 gmx_bool bAllowOverrideRTP)
332 char filebase[STRLEN], *ptr, line[STRLEN], header[STRLEN];
333 int i, nrtp, maxrtp, bt, nparam;
334 int dum1, dum2, dum3;
335 t_restp *rrtp, *header_settings;
336 gmx_bool bNextResidue, bError;
339 fflib_filename_base(rrdb, filebase, STRLEN);
341 in = fflib_open(rrdb);
345 fprintf(debug, "%9s %5s", "Residue", "atoms");
346 for (i = 0; i < ebtsNR; i++)
348 fprintf(debug, " %10s", btsNames[i]);
350 fprintf(debug, "\n");
352 snew(header_settings, 1);
354 /* these bonded parameters will overwritten be when *
355 * there is a [ bondedtypes ] entry in the .rtp file */
356 header_settings->rb[ebtsBONDS].type = 1; /* normal bonds */
357 header_settings->rb[ebtsANGLES].type = 1; /* normal angles */
358 header_settings->rb[ebtsPDIHS].type = 1; /* normal dihedrals */
359 header_settings->rb[ebtsIDIHS].type = 2; /* normal impropers */
360 header_settings->rb[ebtsEXCLS].type = 1; /* normal exclusions */
361 header_settings->rb[ebtsCMAP].type = 1; /* normal cmap torsions */
363 header_settings->bKeepAllGeneratedDihedrals = FALSE;
364 header_settings->nrexcl = 3;
365 header_settings->bGenerateHH14Interactions = TRUE;
366 header_settings->bRemoveDihedralIfWithImproper = TRUE;
368 /* Column 5 & 6 aren't really bonded types, but we include
369 * them here to avoid introducing a new section:
370 * Column 5 : This controls the generation of dihedrals from the bonding.
371 * All possible dihedrals are generated automatically. A value of
372 * 1 here means that all these are retained. A value of
373 * 0 here requires generated dihedrals be removed if
374 * * there are any dihedrals on the same central atoms
375 * specified in the residue topology, or
376 * * there are other identical generated dihedrals
377 * sharing the same central atoms, or
378 * * there are other generated dihedrals sharing the
379 * same central bond that have fewer hydrogen atoms
380 * Column 6: Number of bonded neighbors to exclude.
381 * Column 7: Generate 1,4 interactions between two hydrogen atoms
382 * Column 8: Remove proper dihedrals if centered on the same bond
383 * as an improper dihedral
385 get_a_line(in, line, STRLEN);
386 if (!get_header(line, header))
388 gmx_fatal(FARGS, "in .rtp file at line:\n%s\n", line);
390 if (gmx_strncasecmp("bondedtypes", header, 5) == 0)
392 get_a_line(in, line, STRLEN);
393 if ((nparam = sscanf(line, "%d %d %d %d %d %d %d %d",
394 &header_settings->rb[ebtsBONDS].type, &header_settings->rb[ebtsANGLES].type,
395 &header_settings->rb[ebtsPDIHS].type, &header_settings->rb[ebtsIDIHS].type,
396 &dum1, &header_settings->nrexcl, &dum2, &dum3)) < 4)
398 gmx_fatal(FARGS, "need 4 to 8 parameters in the header of .rtp file %s at line:\n%s\n", rrdb, line);
400 header_settings->bKeepAllGeneratedDihedrals = (dum1 != 0);
401 header_settings->bGenerateHH14Interactions = (dum2 != 0);
402 header_settings->bRemoveDihedralIfWithImproper = (dum3 != 0);
403 get_a_line(in, line, STRLEN);
406 fprintf(stderr, "Using default: not generating all possible dihedrals\n");
407 header_settings->bKeepAllGeneratedDihedrals = FALSE;
411 fprintf(stderr, "Using default: excluding 3 bonded neighbors\n");
412 header_settings->nrexcl = 3;
416 fprintf(stderr, "Using default: generating 1,4 H--H interactions\n");
417 header_settings->bGenerateHH14Interactions = TRUE;
421 fprintf(stderr, "Using default: removing proper dihedrals found on the same bond as a proper dihedral\n");
422 header_settings->bRemoveDihedralIfWithImproper = TRUE;
428 "Reading .rtp file without '[ bondedtypes ]' directive,\n"
429 "Will proceed as if the entry was:\n");
430 print_resall_header(stderr, header_settings);
432 /* We don't know the current size of rrtp, but simply realloc immediately */
441 srenew(rrtp, maxrtp);
444 /* Initialise rtp entry structure */
445 rrtp[nrtp] = *header_settings;
446 if (!get_header(line, header))
448 gmx_fatal(FARGS, "in .rtp file at line:\n%s\n", line);
450 rrtp[nrtp].resname = strdup(header);
451 rrtp[nrtp].filebase = strdup(filebase);
453 get_a_line(in, line, STRLEN);
455 bNextResidue = FALSE;
458 if (!get_header(line, header))
467 /* header is an bonded directive */
468 bError = !read_bondeds(bt, in, line, &rrtp[nrtp]);
470 else if (gmx_strncasecmp("atoms", header, 5) == 0)
472 /* header is the atoms directive */
473 bError = !read_atoms(in, line, &(rrtp[nrtp]), tab, atype);
477 /* else header must be a residue name */
483 gmx_fatal(FARGS, "in .rtp file in residue %s at line:\n%s\n",
484 rrtp[nrtp].resname, line);
487 while (!feof(in) && !bNextResidue);
489 if (rrtp[nrtp].natom == 0)
491 gmx_fatal(FARGS, "No atoms found in .rtp file in residue %s\n",
496 fprintf(debug, "%3d %5s %5d",
497 nrtp+1, rrtp[nrtp].resname, rrtp[nrtp].natom);
498 for (i = 0; i < ebtsNR; i++)
500 fprintf(debug, " %10d", rrtp[nrtp].rb[i].nb);
502 fprintf(debug, "\n");
506 for (i = 0; i < nrtp; i++)
508 if (gmx_strcasecmp(rrtp[i].resname, rrtp[nrtp].resname) == 0)
517 fprintf(stderr, "\rResidue %d", nrtp);
521 if (firstrtp >= *nrtpptr)
523 gmx_fatal(FARGS, "Found a second entry for '%s' in '%s'",
524 rrtp[nrtp].resname, rrdb);
526 if (bAllowOverrideRTP)
528 fprintf(stderr, "\n");
529 fprintf(stderr, "Found another rtp entry for '%s' in '%s', ignoring this entry and keeping the one from '%s.rtp'\n",
530 rrtp[nrtp].resname, rrdb, rrtp[firstrtp].filebase);
531 /* We should free all the data for this entry.
532 * The current code gives a lot of dangling pointers.
534 clear_t_restp(&rrtp[nrtp]);
538 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);
543 /* give back unused memory */
546 fprintf(stderr, "\nSorting it all out...\n");
547 qsort(rrtp, nrtp, (size_t)sizeof(rrtp[0]), comprtp);
549 check_rtp(nrtp, rrtp, rrdb);
555 /************************************************************
559 ***********************************************************/
560 static gmx_bool is_sign(char c)
562 return (c == '+' || c == '-');
565 /* Compares if the strins match except for a sign at the end
566 * of (only) one of the two.
568 static int neq_str_sign(const char *a1, const char *a2)
572 l1 = (int)strlen(a1);
573 l2 = (int)strlen(a2);
577 ((l1 == l2+1 && is_sign(a1[l1-1])) ||
578 (l2 == l1+1 && is_sign(a2[l2-1]))) &&
579 gmx_strncasecmp(a1, a2, lm) == 0)
589 char *search_rtp(const char *key, int nrtp, t_restp rtp[])
591 int i, n, nbest, best, besti;
592 char bestbuf[STRLEN];
596 /* We want to match at least one character */
598 for (i = 0; (i < nrtp); i++)
600 if (gmx_strcasecmp(key, rtp[i].resname) == 0)
608 /* Allow a mismatch of at most a sign character (with warning) */
609 n = neq_str_sign(key, rtp[i].resname);
611 n+1 >= (int)strlen(key) &&
612 n+1 >= (int)strlen(rtp[i].resname))
618 strcpy(bestbuf, rtp[besti].resname);
622 strcat(bestbuf, " or ");
623 strcat(bestbuf, rtp[i].resname);
638 gmx_fatal(FARGS, "Residue '%s' not found in residue topology database, looks a bit like %s", key, bestbuf);
640 else if (besti == -1)
642 gmx_fatal(FARGS, "Residue '%s' not found in residue topology database", key);
644 if (gmx_strcasecmp(rtp[besti].resname, key) != 0)
647 "\nWARNING: '%s' not found in residue topology database, "
648 "trying to use '%s'\n\n", key, rtp[besti].resname);
651 return rtp[besti].resname;
654 t_restp *get_restp(const char *rtpname, int nrtp, t_restp rtp[])
659 while (i < nrtp && gmx_strcasecmp(rtpname, rtp[i].resname) != 0)
665 /* This should never happen, since search_rtp should have been called
666 * before calling get_restp.
668 gmx_fatal(FARGS, "Residue type '%s' not found in residue topology database", rtpname);