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45 #include "gromacs/utility/cstringutil.h"
46 #include "gromacs/fileio/futil.h"
47 #include "gromacs/utility/smalloc.h"
48 #include "gmx_fatal.h"
53 #include "fflibutil.h"
55 #include "gromacs/fileio/strdb.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 fgets2(buf, STRLEN, in);
89 while (!feof(in) && NULL != buf && strlen(buf) == 0);
91 if ((buf != NULL) && (sscanf(buf, "%s%lf", name, &m) == 2))
94 add_atomtype(at, tab, a, name, nb, 0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0 );
95 fprintf(stderr, "\rAtomtype %d", nratt+1);
101 fprintf(stderr, "\n");
107 static void print_resatoms(FILE *out, gpp_atomtype_t atype, t_restp *rtp)
112 /* fprintf(out,"%5s\n",rtp->resname);
113 fprintf(out,"%5d\n",rtp->natom); */
114 fprintf(out, "[ %s ]\n", rtp->resname);
115 fprintf(out, " [ atoms ]\n");
117 for (j = 0; (j < rtp->natom); j++)
119 tp = rtp->atom[j].type;
120 tpnm = get_atomtype_name(tp, atype);
123 gmx_fatal(FARGS, "Incorrect atomtype (%d)", tp);
125 fprintf(out, "%6s %6s %8.3f %6d\n",
126 *(rtp->atomname[j]), tpnm, rtp->atom[j].q, rtp->cgnr[j]);
130 static gmx_bool read_atoms(FILE *in, char *line,
131 t_restp *r0, t_symtab *tab, gpp_atomtype_t atype)
133 int i, j, cg, maxentries;
134 char buf[256], buf1[256];
143 while (get_a_line(in, line, STRLEN) && (strchr(line, '[') == NULL))
145 if (sscanf(line, "%s%s%lf%d", buf, buf1, &q, &cg) != 4)
152 srenew(r0->atom, maxentries);
153 srenew(r0->atomname, maxentries);
154 srenew(r0->cgnr, maxentries);
156 r0->atomname[i] = put_symtab(tab, buf);
159 j = get_atomtype_type(buf1, atype);
162 gmx_fatal(FARGS, "Atom type %s (residue %s) not found in atomtype "
163 "database", buf1, r0->resname);
165 r0->atom[i].type = j;
166 r0->atom[i].m = get_atomtype_massA(j, atype);
171 srenew(r0->atomname, i);
177 gmx_bool read_bondeds(int bt, FILE *in, char *line, t_restp *rtp)
182 maxrb = rtp->rb[bt].nb;
183 while (get_a_line(in, line, STRLEN) && (strchr(line, '[') == NULL))
185 if (rtp->rb[bt].nb >= maxrb)
188 srenew(rtp->rb[bt].b, maxrb);
191 for (j = 0; j < btsNiatoms[bt]; j++)
193 if (sscanf(line+n, "%s%n", str, &ni) == 1)
195 rtp->rb[bt].b[rtp->rb[bt].nb].a[j] = strdup(str);
203 for (; j < MAXATOMLIST; j++)
205 rtp->rb[bt].b[rtp->rb[bt].nb].a[j] = NULL;
207 while (isspace(line[n]))
212 rtp->rb[bt].b[rtp->rb[bt].nb].s = strdup(line+n);
215 /* give back unused memory */
216 srenew(rtp->rb[bt].b, rtp->rb[bt].nb);
221 static void print_resbondeds(FILE *out, int bt, t_restp *rtp)
227 fprintf(out, " [ %s ]\n", btsNames[bt]);
229 for (i = 0; i < rtp->rb[bt].nb; i++)
231 for (j = 0; j < btsNiatoms[bt]; j++)
233 fprintf(out, "%6s ", rtp->rb[bt].b[i].a[j]);
235 if (rtp->rb[bt].b[i].s[0])
237 fprintf(out, " %s", rtp->rb[bt].b[i].s);
244 static void check_rtp(int nrtp, t_restp rtp[], char *libfn)
248 /* check for double entries, assuming list is already sorted */
249 for (i = 1; (i < nrtp); i++)
251 if (gmx_strcasecmp(rtp[i-1].resname, rtp[i].resname) == 0)
253 fprintf(stderr, "WARNING double entry %s in file %s\n",
254 rtp[i].resname, libfn);
259 static int comprtp(const void *a, const void *b)
266 return gmx_strcasecmp(ra->resname, rb->resname);
269 int get_bt(char* header)
273 for (i = 0; i < ebtsNR; i++)
275 if (gmx_strcasecmp(btsNames[i], header) == 0)
283 void clear_t_restp(t_restp *rrtp)
285 memset((void *)rrtp, 0, sizeof(t_restp));
288 /* print all the ebtsNR type numbers */
289 void print_resall_header(FILE *out, t_restp rtp[])
291 fprintf(out, "[ bondedtypes ]\n");
292 fprintf(out, "; bonds angles dihedrals impropers all_dihedrals nr_exclusions HH14 remove_dih\n");
293 fprintf(out, " %5d %6d %9d %9d %14d %14d %14d %14d\n\n",
298 rtp[0].bKeepAllGeneratedDihedrals,
300 rtp[0].bGenerateHH14Interactions,
301 rtp[0].bRemoveDihedralIfWithImproper);
304 void print_resall(FILE *out, int nrtp, t_restp rtp[],
305 gpp_atomtype_t atype)
314 print_resall_header(out, rtp);
316 for (i = 0; i < nrtp; i++)
318 if (rtp[i].natom > 0)
320 print_resatoms(out, atype, &rtp[i]);
321 for (bt = 0; bt < ebtsNR; bt++)
323 print_resbondeds(out, bt, &rtp[i]);
329 void read_resall(char *rrdb, int *nrtpptr, t_restp **rtp,
330 gpp_atomtype_t atype, t_symtab *tab,
331 gmx_bool bAllowOverrideRTP)
334 char filebase[STRLEN], *ptr, line[STRLEN], header[STRLEN];
335 int i, nrtp, maxrtp, bt, nparam;
336 int dum1, dum2, dum3;
337 t_restp *rrtp, *header_settings;
338 gmx_bool bNextResidue, bError;
341 fflib_filename_base(rrdb, filebase, STRLEN);
343 in = fflib_open(rrdb);
347 fprintf(debug, "%9s %5s", "Residue", "atoms");
348 for (i = 0; i < ebtsNR; i++)
350 fprintf(debug, " %10s", btsNames[i]);
352 fprintf(debug, "\n");
354 snew(header_settings, 1);
356 /* these bonded parameters will overwritten be when *
357 * there is a [ bondedtypes ] entry in the .rtp file */
358 header_settings->rb[ebtsBONDS].type = 1; /* normal bonds */
359 header_settings->rb[ebtsANGLES].type = 1; /* normal angles */
360 header_settings->rb[ebtsPDIHS].type = 1; /* normal dihedrals */
361 header_settings->rb[ebtsIDIHS].type = 2; /* normal impropers */
362 header_settings->rb[ebtsEXCLS].type = 1; /* normal exclusions */
363 header_settings->rb[ebtsCMAP].type = 1; /* normal cmap torsions */
365 header_settings->bKeepAllGeneratedDihedrals = FALSE;
366 header_settings->nrexcl = 3;
367 header_settings->bGenerateHH14Interactions = TRUE;
368 header_settings->bRemoveDihedralIfWithImproper = TRUE;
370 /* Column 5 & 6 aren't really bonded types, but we include
371 * them here to avoid introducing a new section:
372 * Column 5 : This controls the generation of dihedrals from the bonding.
373 * All possible dihedrals are generated automatically. A value of
374 * 1 here means that all these are retained. A value of
375 * 0 here requires generated dihedrals be removed if
376 * * there are any dihedrals on the same central atoms
377 * specified in the residue topology, or
378 * * there are other identical generated dihedrals
379 * sharing the same central atoms, or
380 * * there are other generated dihedrals sharing the
381 * same central bond that have fewer hydrogen atoms
382 * Column 6: Number of bonded neighbors to exclude.
383 * Column 7: Generate 1,4 interactions between two hydrogen atoms
384 * Column 8: Remove proper dihedrals if centered on the same bond
385 * as an improper dihedral
387 get_a_line(in, line, STRLEN);
388 if (!get_header(line, header))
390 gmx_fatal(FARGS, "in .rtp file at line:\n%s\n", line);
392 if (gmx_strncasecmp("bondedtypes", header, 5) == 0)
394 get_a_line(in, line, STRLEN);
395 if ((nparam = sscanf(line, "%d %d %d %d %d %d %d %d",
396 &header_settings->rb[ebtsBONDS].type, &header_settings->rb[ebtsANGLES].type,
397 &header_settings->rb[ebtsPDIHS].type, &header_settings->rb[ebtsIDIHS].type,
398 &dum1, &header_settings->nrexcl, &dum2, &dum3)) < 4)
400 gmx_fatal(FARGS, "need 4 to 8 parameters in the header of .rtp file %s at line:\n%s\n", rrdb, line);
402 header_settings->bKeepAllGeneratedDihedrals = (dum1 != 0);
403 header_settings->bGenerateHH14Interactions = (dum2 != 0);
404 header_settings->bRemoveDihedralIfWithImproper = (dum3 != 0);
405 get_a_line(in, line, STRLEN);
408 fprintf(stderr, "Using default: not generating all possible dihedrals\n");
409 header_settings->bKeepAllGeneratedDihedrals = FALSE;
413 fprintf(stderr, "Using default: excluding 3 bonded neighbors\n");
414 header_settings->nrexcl = 3;
418 fprintf(stderr, "Using default: generating 1,4 H--H interactions\n");
419 header_settings->bGenerateHH14Interactions = TRUE;
423 fprintf(stderr, "Using default: removing proper dihedrals found on the same bond as a proper dihedral\n");
424 header_settings->bRemoveDihedralIfWithImproper = TRUE;
430 "Reading .rtp file without '[ bondedtypes ]' directive,\n"
431 "Will proceed as if the entry was:\n");
432 print_resall_header(stderr, header_settings);
434 /* We don't know the current size of rrtp, but simply realloc immediately */
443 srenew(rrtp, maxrtp);
446 /* Initialise rtp entry structure */
447 rrtp[nrtp] = *header_settings;
448 if (!get_header(line, header))
450 gmx_fatal(FARGS, "in .rtp file at line:\n%s\n", line);
452 rrtp[nrtp].resname = strdup(header);
453 rrtp[nrtp].filebase = strdup(filebase);
455 get_a_line(in, line, STRLEN);
457 bNextResidue = FALSE;
460 if (!get_header(line, header))
469 /* header is an bonded directive */
470 bError = !read_bondeds(bt, in, line, &rrtp[nrtp]);
472 else if (gmx_strncasecmp("atoms", header, 5) == 0)
474 /* header is the atoms directive */
475 bError = !read_atoms(in, line, &(rrtp[nrtp]), tab, atype);
479 /* else header must be a residue name */
485 gmx_fatal(FARGS, "in .rtp file in residue %s at line:\n%s\n",
486 rrtp[nrtp].resname, line);
489 while (!feof(in) && !bNextResidue);
491 if (rrtp[nrtp].natom == 0)
493 gmx_fatal(FARGS, "No atoms found in .rtp file in residue %s\n",
498 fprintf(debug, "%3d %5s %5d",
499 nrtp+1, rrtp[nrtp].resname, rrtp[nrtp].natom);
500 for (i = 0; i < ebtsNR; i++)
502 fprintf(debug, " %10d", rrtp[nrtp].rb[i].nb);
504 fprintf(debug, "\n");
508 for (i = 0; i < nrtp; i++)
510 if (gmx_strcasecmp(rrtp[i].resname, rrtp[nrtp].resname) == 0)
519 fprintf(stderr, "\rResidue %d", nrtp);
523 if (firstrtp >= *nrtpptr)
525 gmx_fatal(FARGS, "Found a second entry for '%s' in '%s'",
526 rrtp[nrtp].resname, rrdb);
528 if (bAllowOverrideRTP)
530 fprintf(stderr, "\n");
531 fprintf(stderr, "Found another rtp entry for '%s' in '%s', ignoring this entry and keeping the one from '%s.rtp'\n",
532 rrtp[nrtp].resname, rrdb, rrtp[firstrtp].filebase);
533 /* We should free all the data for this entry.
534 * The current code gives a lot of dangling pointers.
536 clear_t_restp(&rrtp[nrtp]);
540 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);
545 /* give back unused memory */
548 fprintf(stderr, "\nSorting it all out...\n");
549 qsort(rrtp, nrtp, (size_t)sizeof(rrtp[0]), comprtp);
551 check_rtp(nrtp, rrtp, rrdb);
557 /************************************************************
561 ***********************************************************/
562 static gmx_bool is_sign(char c)
564 return (c == '+' || c == '-');
567 /* Compares if the strins match except for a sign at the end
568 * of (only) one of the two.
570 static int neq_str_sign(const char *a1, const char *a2)
574 l1 = (int)strlen(a1);
575 l2 = (int)strlen(a2);
579 ((l1 == l2+1 && is_sign(a1[l1-1])) ||
580 (l2 == l1+1 && is_sign(a2[l2-1]))) &&
581 gmx_strncasecmp(a1, a2, lm) == 0)
591 char *search_rtp(const char *key, int nrtp, t_restp rtp[])
593 int i, n, nbest, best, besti;
594 char bestbuf[STRLEN];
598 /* We want to match at least one character */
600 for (i = 0; (i < nrtp); i++)
602 if (gmx_strcasecmp(key, rtp[i].resname) == 0)
610 /* Allow a mismatch of at most a sign character (with warning) */
611 n = neq_str_sign(key, rtp[i].resname);
613 n+1 >= (int)strlen(key) &&
614 n+1 >= (int)strlen(rtp[i].resname))
620 strcpy(bestbuf, rtp[besti].resname);
624 strcat(bestbuf, " or ");
625 strcat(bestbuf, rtp[i].resname);
640 gmx_fatal(FARGS, "Residue '%s' not found in residue topology database, looks a bit like %s", key, bestbuf);
642 else if (besti == -1)
644 gmx_fatal(FARGS, "Residue '%s' not found in residue topology database", key);
646 if (gmx_strcasecmp(rtp[besti].resname, key) != 0)
649 "\nWARNING: '%s' not found in residue topology database, "
650 "trying to use '%s'\n\n", key, rtp[besti].resname);
653 return rtp[besti].resname;
656 t_restp *get_restp(const char *rtpname, int nrtp, t_restp rtp[])
661 while (i < nrtp && gmx_strcasecmp(rtpname, rtp[i].resname) != 0)
667 /* This should never happen, since search_rtp should have been called
668 * before calling get_restp.
670 gmx_fatal(FARGS, "Residue type '%s' not found in residue topology database", rtpname);