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43 #include "gromacs/legacyheaders/macros.h"
46 #include "fflibutil.h"
48 #include "gromacs/fileio/strdb.h"
49 #include "gromacs/topology/symtab.h"
50 #include "gromacs/utility/cstringutil.h"
51 #include "gromacs/utility/fatalerror.h"
52 #include "gromacs/utility/futil.h"
53 #include "gromacs/utility/smalloc.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 if (fgets2(buf, STRLEN, in) != NULL)
86 while (!feof(in) && strlen(buf) == 0);
88 if (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);
96 fprintf(stderr, "\nInvalid format: %s\n", buf);
102 fprintf(stderr, "\n");
108 static void print_resatoms(FILE *out, gpp_atomtype_t atype, t_restp *rtp)
113 /* fprintf(out,"%5s\n",rtp->resname);
114 fprintf(out,"%5d\n",rtp->natom); */
115 fprintf(out, "[ %s ]\n", rtp->resname);
116 fprintf(out, " [ atoms ]\n");
118 for (j = 0; (j < rtp->natom); j++)
120 tp = rtp->atom[j].type;
121 tpnm = get_atomtype_name(tp, atype);
124 gmx_fatal(FARGS, "Incorrect atomtype (%d)", tp);
126 fprintf(out, "%6s %6s %8.3f %6d\n",
127 *(rtp->atomname[j]), tpnm, rtp->atom[j].q, rtp->cgnr[j]);
131 static gmx_bool read_atoms(FILE *in, char *line,
132 t_restp *r0, t_symtab *tab, gpp_atomtype_t atype)
134 int i, j, cg, maxentries;
135 char buf[256], buf1[256];
144 while (get_a_line(in, line, STRLEN) && (strchr(line, '[') == NULL))
146 if (sscanf(line, "%s%s%lf%d", buf, buf1, &q, &cg) != 4)
153 srenew(r0->atom, maxentries);
154 srenew(r0->atomname, maxentries);
155 srenew(r0->cgnr, maxentries);
157 r0->atomname[i] = put_symtab(tab, buf);
160 j = get_atomtype_type(buf1, atype);
163 gmx_fatal(FARGS, "Atom type %s (residue %s) not found in atomtype "
164 "database", buf1, r0->resname);
166 r0->atom[i].type = j;
167 r0->atom[i].m = get_atomtype_massA(j, atype);
172 srenew(r0->atomname, i);
178 gmx_bool read_bondeds(int bt, FILE *in, char *line, t_restp *rtp)
183 maxrb = rtp->rb[bt].nb;
184 while (get_a_line(in, line, STRLEN) && (strchr(line, '[') == NULL))
186 if (rtp->rb[bt].nb >= maxrb)
189 srenew(rtp->rb[bt].b, maxrb);
192 for (j = 0; j < btsNiatoms[bt]; j++)
194 if (sscanf(line+n, "%s%n", str, &ni) == 1)
196 rtp->rb[bt].b[rtp->rb[bt].nb].a[j] = gmx_strdup(str);
204 for (; j < MAXATOMLIST; j++)
206 rtp->rb[bt].b[rtp->rb[bt].nb].a[j] = NULL;
208 while (isspace(line[n]))
213 rtp->rb[bt].b[rtp->rb[bt].nb].s = gmx_strdup(line+n);
216 /* give back unused memory */
217 srenew(rtp->rb[bt].b, rtp->rb[bt].nb);
222 static void print_resbondeds(FILE *out, int bt, t_restp *rtp)
228 fprintf(out, " [ %s ]\n", btsNames[bt]);
230 for (i = 0; i < rtp->rb[bt].nb; i++)
232 for (j = 0; j < btsNiatoms[bt]; j++)
234 fprintf(out, "%6s ", rtp->rb[bt].b[i].a[j]);
236 if (rtp->rb[bt].b[i].s[0])
238 fprintf(out, " %s", rtp->rb[bt].b[i].s);
245 static void check_rtp(int nrtp, t_restp rtp[], char *libfn)
249 /* check for double entries, assuming list is already sorted */
250 for (i = 1; (i < nrtp); i++)
252 if (gmx_strcasecmp(rtp[i-1].resname, rtp[i].resname) == 0)
254 fprintf(stderr, "WARNING double entry %s in file %s\n",
255 rtp[i].resname, libfn);
260 static int comprtp(const void *a, const void *b)
267 return gmx_strcasecmp(ra->resname, rb->resname);
270 int get_bt(char* header)
274 for (i = 0; i < ebtsNR; i++)
276 if (gmx_strcasecmp(btsNames[i], header) == 0)
284 void clear_t_restp(t_restp *rrtp)
286 memset((void *)rrtp, 0, sizeof(t_restp));
289 /* print all the ebtsNR type numbers */
290 void print_resall_header(FILE *out, t_restp rtp[])
292 fprintf(out, "[ bondedtypes ]\n");
293 fprintf(out, "; bonds angles dihedrals impropers all_dihedrals nr_exclusions HH14 remove_dih\n");
294 fprintf(out, " %5d %6d %9d %9d %14d %14d %14d %14d\n\n",
299 rtp[0].bKeepAllGeneratedDihedrals,
301 rtp[0].bGenerateHH14Interactions,
302 rtp[0].bRemoveDihedralIfWithImproper);
305 void print_resall(FILE *out, int nrtp, t_restp rtp[],
306 gpp_atomtype_t atype)
315 print_resall_header(out, rtp);
317 for (i = 0; i < nrtp; i++)
319 if (rtp[i].natom > 0)
321 print_resatoms(out, atype, &rtp[i]);
322 for (bt = 0; bt < ebtsNR; bt++)
324 print_resbondeds(out, bt, &rtp[i]);
330 void read_resall(char *rrdb, int *nrtpptr, t_restp **rtp,
331 gpp_atomtype_t atype, t_symtab *tab,
332 gmx_bool bAllowOverrideRTP)
335 char filebase[STRLEN], *ptr, line[STRLEN], header[STRLEN];
336 int i, nrtp, maxrtp, bt, nparam;
337 int dum1, dum2, dum3;
338 t_restp *rrtp, *header_settings;
339 gmx_bool bNextResidue, bError;
342 fflib_filename_base(rrdb, filebase, STRLEN);
344 in = fflib_open(rrdb);
348 fprintf(debug, "%9s %5s", "Residue", "atoms");
349 for (i = 0; i < ebtsNR; i++)
351 fprintf(debug, " %10s", btsNames[i]);
353 fprintf(debug, "\n");
355 snew(header_settings, 1);
357 /* these bonded parameters will overwritten be when *
358 * there is a [ bondedtypes ] entry in the .rtp file */
359 header_settings->rb[ebtsBONDS].type = 1; /* normal bonds */
360 header_settings->rb[ebtsANGLES].type = 1; /* normal angles */
361 header_settings->rb[ebtsPDIHS].type = 1; /* normal dihedrals */
362 header_settings->rb[ebtsIDIHS].type = 2; /* normal impropers */
363 header_settings->rb[ebtsEXCLS].type = 1; /* normal exclusions */
364 header_settings->rb[ebtsCMAP].type = 1; /* normal cmap torsions */
366 header_settings->bKeepAllGeneratedDihedrals = FALSE;
367 header_settings->nrexcl = 3;
368 header_settings->bGenerateHH14Interactions = TRUE;
369 header_settings->bRemoveDihedralIfWithImproper = TRUE;
371 /* Column 5 & 6 aren't really bonded types, but we include
372 * them here to avoid introducing a new section:
373 * Column 5 : This controls the generation of dihedrals from the bonding.
374 * All possible dihedrals are generated automatically. A value of
375 * 1 here means that all these are retained. A value of
376 * 0 here requires generated dihedrals be removed if
377 * * there are any dihedrals on the same central atoms
378 * specified in the residue topology, or
379 * * there are other identical generated dihedrals
380 * sharing the same central atoms, or
381 * * there are other generated dihedrals sharing the
382 * same central bond that have fewer hydrogen atoms
383 * Column 6: Number of bonded neighbors to exclude.
384 * Column 7: Generate 1,4 interactions between two hydrogen atoms
385 * Column 8: Remove proper dihedrals if centered on the same bond
386 * as an improper dihedral
388 get_a_line(in, line, STRLEN);
389 if (!get_header(line, header))
391 gmx_fatal(FARGS, "in .rtp file at line:\n%s\n", line);
393 if (gmx_strncasecmp("bondedtypes", header, 5) == 0)
395 get_a_line(in, line, STRLEN);
396 if ((nparam = sscanf(line, "%d %d %d %d %d %d %d %d",
397 &header_settings->rb[ebtsBONDS].type, &header_settings->rb[ebtsANGLES].type,
398 &header_settings->rb[ebtsPDIHS].type, &header_settings->rb[ebtsIDIHS].type,
399 &dum1, &header_settings->nrexcl, &dum2, &dum3)) < 4)
401 gmx_fatal(FARGS, "need 4 to 8 parameters in the header of .rtp file %s at line:\n%s\n", rrdb, line);
403 header_settings->bKeepAllGeneratedDihedrals = (dum1 != 0);
404 header_settings->bGenerateHH14Interactions = (dum2 != 0);
405 header_settings->bRemoveDihedralIfWithImproper = (dum3 != 0);
406 get_a_line(in, line, STRLEN);
409 fprintf(stderr, "Using default: not generating all possible dihedrals\n");
410 header_settings->bKeepAllGeneratedDihedrals = FALSE;
414 fprintf(stderr, "Using default: excluding 3 bonded neighbors\n");
415 header_settings->nrexcl = 3;
419 fprintf(stderr, "Using default: generating 1,4 H--H interactions\n");
420 header_settings->bGenerateHH14Interactions = TRUE;
424 fprintf(stderr, "Using default: removing proper dihedrals found on the same bond as a proper dihedral\n");
425 header_settings->bRemoveDihedralIfWithImproper = TRUE;
431 "Reading .rtp file without '[ bondedtypes ]' directive,\n"
432 "Will proceed as if the entry was:\n");
433 print_resall_header(stderr, header_settings);
435 /* We don't know the current size of rrtp, but simply realloc immediately */
444 srenew(rrtp, maxrtp);
447 /* Initialise rtp entry structure */
448 rrtp[nrtp] = *header_settings;
449 if (!get_header(line, header))
451 gmx_fatal(FARGS, "in .rtp file at line:\n%s\n", line);
453 rrtp[nrtp].resname = gmx_strdup(header);
454 rrtp[nrtp].filebase = gmx_strdup(filebase);
456 get_a_line(in, line, STRLEN);
458 bNextResidue = FALSE;
461 if (!get_header(line, header))
470 /* header is an bonded directive */
471 bError = !read_bondeds(bt, in, line, &rrtp[nrtp]);
473 else if (gmx_strncasecmp("atoms", header, 5) == 0)
475 /* header is the atoms directive */
476 bError = !read_atoms(in, line, &(rrtp[nrtp]), tab, atype);
480 /* else header must be a residue name */
486 gmx_fatal(FARGS, "in .rtp file in residue %s at line:\n%s\n",
487 rrtp[nrtp].resname, line);
490 while (!feof(in) && !bNextResidue);
492 if (rrtp[nrtp].natom == 0)
494 gmx_fatal(FARGS, "No atoms found in .rtp file in residue %s\n",
499 fprintf(debug, "%3d %5s %5d",
500 nrtp+1, rrtp[nrtp].resname, rrtp[nrtp].natom);
501 for (i = 0; i < ebtsNR; i++)
503 fprintf(debug, " %10d", rrtp[nrtp].rb[i].nb);
505 fprintf(debug, "\n");
509 for (i = 0; i < nrtp; i++)
511 if (gmx_strcasecmp(rrtp[i].resname, rrtp[nrtp].resname) == 0)
520 fprintf(stderr, "\rResidue %d", nrtp);
524 if (firstrtp >= *nrtpptr)
526 gmx_fatal(FARGS, "Found a second entry for '%s' in '%s'",
527 rrtp[nrtp].resname, rrdb);
529 if (bAllowOverrideRTP)
531 fprintf(stderr, "\n");
532 fprintf(stderr, "Found another rtp entry for '%s' in '%s', ignoring this entry and keeping the one from '%s.rtp'\n",
533 rrtp[nrtp].resname, rrdb, rrtp[firstrtp].filebase);
534 /* We should free all the data for this entry.
535 * The current code gives a lot of dangling pointers.
537 clear_t_restp(&rrtp[nrtp]);
541 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);
546 /* give back unused memory */
549 fprintf(stderr, "\nSorting it all out...\n");
550 qsort(rrtp, nrtp, (size_t)sizeof(rrtp[0]), comprtp);
552 check_rtp(nrtp, rrtp, rrdb);
558 /************************************************************
562 ***********************************************************/
563 static gmx_bool is_sign(char c)
565 return (c == '+' || c == '-');
568 /* Compares if the strins match except for a sign at the end
569 * of (only) one of the two.
571 static int neq_str_sign(const char *a1, const char *a2)
575 l1 = (int)strlen(a1);
576 l2 = (int)strlen(a2);
580 ((l1 == l2+1 && is_sign(a1[l1-1])) ||
581 (l2 == l1+1 && is_sign(a2[l2-1]))) &&
582 gmx_strncasecmp(a1, a2, lm) == 0)
592 char *search_rtp(const char *key, int nrtp, t_restp rtp[])
594 int i, n, nbest, best, besti;
595 char bestbuf[STRLEN];
599 /* We want to match at least one character */
601 for (i = 0; (i < nrtp); i++)
603 if (gmx_strcasecmp(key, rtp[i].resname) == 0)
611 /* Allow a mismatch of at most a sign character (with warning) */
612 n = neq_str_sign(key, rtp[i].resname);
614 n+1 >= (int)strlen(key) &&
615 n+1 >= (int)strlen(rtp[i].resname))
621 strcpy(bestbuf, rtp[besti].resname);
625 strcat(bestbuf, " or ");
626 strcat(bestbuf, rtp[i].resname);
641 gmx_fatal(FARGS, "Residue '%s' not found in residue topology database, looks a bit like %s", key, bestbuf);
643 else if (besti == -1)
645 gmx_fatal(FARGS, "Residue '%s' not found in residue topology database", key);
647 if (gmx_strcasecmp(rtp[besti].resname, key) != 0)
650 "\nWARNING: '%s' not found in residue topology database, "
651 "trying to use '%s'\n\n", key, rtp[besti].resname);
654 return rtp[besti].resname;
657 t_restp *get_restp(const char *rtpname, int nrtp, t_restp rtp[])
662 while (i < nrtp && gmx_strcasecmp(rtpname, rtp[i].resname) != 0)
668 /* This should never happen, since search_rtp should have been called
669 * before calling get_restp.
671 gmx_fatal(FARGS, "Residue type '%s' not found in residue topology database", rtpname);