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45 #include "gromacs/utility/cstringutil.h"
47 #include "gromacs/utility/smalloc.h"
63 typedef struct gmx_conect_t {
66 gmx_conection_t *conect;
69 static const char *pdbtp[epdbNR] = {
70 "ATOM ", "HETATM", "ANISOU", "CRYST1",
71 "COMPND", "MODEL", "ENDMDL", "TER", "HEADER", "TITLE", "REMARK",
76 /* this is not very good,
77 but these are only used in gmx_trjconv and gmx_editconv */
78 static gmx_bool bWideFormat = FALSE;
79 #define REMARK_SIM_BOX "REMARK THIS IS A SIMULATION BOX"
81 void set_pdb_wide_format(gmx_bool bSet)
86 static void xlate_atomname_pdb2gmx(char *name)
91 length = strlen(name);
92 if (length > 3 && isdigit(name[0]))
95 for (i = 1; i < length; i++)
99 name[length-1] = temp;
103 static void xlate_atomname_gmx2pdb(char *name)
108 length = strlen(name);
109 if (length > 3 && isdigit(name[length-1]))
111 temp = name[length-1];
112 for (i = length-1; i > 0; --i)
121 void gmx_write_pdb_box(FILE *out, int ePBC, matrix box)
123 real alpha, beta, gamma;
127 ePBC = guess_ePBC(box);
130 if (ePBC == epbcNONE)
135 if (norm2(box[YY])*norm2(box[ZZ]) != 0)
137 alpha = RAD2DEG*acos(cos_angle_no_table(box[YY], box[ZZ]));
143 if (norm2(box[XX])*norm2(box[ZZ]) != 0)
145 beta = RAD2DEG*acos(cos_angle_no_table(box[XX], box[ZZ]));
151 if (norm2(box[XX])*norm2(box[YY]) != 0)
153 gamma = RAD2DEG*acos(cos_angle_no_table(box[XX], box[YY]));
159 fprintf(out, "REMARK THIS IS A SIMULATION BOX\n");
160 if (ePBC != epbcSCREW)
162 fprintf(out, "CRYST1%9.3f%9.3f%9.3f%7.2f%7.2f%7.2f %-11s%4d\n",
163 10*norm(box[XX]), 10*norm(box[YY]), 10*norm(box[ZZ]),
164 alpha, beta, gamma, "P 1", 1);
168 /* Double the a-vector length and write the correct space group */
169 fprintf(out, "CRYST1%9.3f%9.3f%9.3f%7.2f%7.2f%7.2f %-11s%4d\n",
170 20*norm(box[XX]), 10*norm(box[YY]), 10*norm(box[ZZ]),
171 alpha, beta, gamma, "P 21 1 1", 1);
176 static void read_cryst1(char *line, int *ePBC, matrix box)
179 char sa[12], sb[12], sc[12], sg[SG_SIZE+1], ident;
180 double fa, fb, fc, alpha, beta, gamma, cosa, cosb, cosg, sing;
181 int syma, symb, symc;
184 sscanf(line, "%*s%s%s%s%lf%lf%lf", sa, sb, sc, &alpha, &beta, &gamma);
187 if (strlen(line) >= 55)
189 strncpy(sg, line+55, SG_SIZE);
195 sscanf(sg, "%c %d %d %d", &ident, &syma, &symb, &symc);
196 if (ident == 'P' && syma == 1 && symb <= 1 && symc <= 1)
198 fc = strtod(sc, NULL)*0.1;
199 ePBC_file = (fc > 0 ? epbcXYZ : epbcXY);
201 if (ident == 'P' && syma == 21 && symb == 1 && symc == 1)
203 ePBC_file = epbcSCREW;
213 fa = strtod(sa, NULL)*0.1;
214 fb = strtod(sb, NULL)*0.1;
215 fc = strtod(sc, NULL)*0.1;
216 if (ePBC_file == epbcSCREW)
222 if ((alpha != 90.0) || (beta != 90.0) || (gamma != 90.0))
226 cosa = cos(alpha*DEG2RAD);
234 cosb = cos(beta*DEG2RAD);
242 cosg = cos(gamma*DEG2RAD);
243 sing = sin(gamma*DEG2RAD);
250 box[YY][XX] = fb*cosg;
251 box[YY][YY] = fb*sing;
252 box[ZZ][XX] = fc*cosb;
253 box[ZZ][YY] = fc*(cosa - cosb*cosg)/sing;
254 box[ZZ][ZZ] = sqrt(fc*fc
255 - box[ZZ][XX]*box[ZZ][XX] - box[ZZ][YY]*box[ZZ][YY]);
265 void write_pdbfile_indexed(FILE *out, const char *title,
266 t_atoms *atoms, rvec x[],
267 int ePBC, matrix box, char chainid,
268 int model_nr, atom_id nindex, const atom_id index[],
269 gmx_conect conect, gmx_bool bTerSepChains)
271 gmx_conect_t *gc = (gmx_conect_t *)conect;
272 char resnm[6], nm[6], pdbform[128], pukestring[100];
274 int resind, resnr, type;
275 unsigned char resic, ch;
279 int chainnum, lastchainnum;
280 int lastresind, lastchainresind;
281 gmx_residuetype_t rt;
282 const char *p_restype;
283 const char *p_lastrestype;
285 gmx_residuetype_init(&rt);
287 bromacs(pukestring, 99);
288 fprintf(out, "TITLE %s\n", (title && title[0]) ? title : pukestring);
291 fprintf(out, "REMARK This file does not adhere to the PDB standard\n");
292 fprintf(out, "REMARK As a result of, some programs may not like it\n");
294 if (box && ( norm2(box[XX]) || norm2(box[YY]) || norm2(box[ZZ]) ) )
296 gmx_write_pdb_box(out, ePBC, box);
300 /* Check whether any occupancies are set, in that case leave it as is,
301 * otherwise set them all to one
304 for (ii = 0; (ii < nindex) && bOccup; ii++)
307 bOccup = bOccup && (atoms->pdbinfo[i].occup == 0.0);
315 fprintf(out, "MODEL %8d\n", model_nr > 0 ? model_nr : 1);
317 lastchainresind = -1;
322 for (ii = 0; ii < nindex; ii++)
326 resind = atoms->atom[i].resind;
327 chainnum = atoms->resinfo[resind].chainnum;
328 p_lastrestype = p_restype;
329 gmx_residuetype_get_type(rt, *atoms->resinfo[resind].name, &p_restype);
331 /* Add a TER record if we changed chain, and if either the previous or this chain is protein/DNA/RNA. */
332 if (bTerSepChains && ii > 0 && chainnum != lastchainnum)
334 /* Only add TER if the previous chain contained protein/DNA/RNA. */
335 if (gmx_residuetype_is_protein(rt, p_lastrestype) || gmx_residuetype_is_dna(rt, p_lastrestype) || gmx_residuetype_is_rna(rt, p_lastrestype))
337 fprintf(out, "TER\n");
339 lastchainnum = chainnum;
340 lastchainresind = lastresind;
343 strncpy(resnm, *atoms->resinfo[resind].name, sizeof(resnm)-1);
344 strncpy(nm, *atoms->atomname[i], sizeof(nm)-1);
345 /* rename HG12 to 2HG1, etc. */
346 xlate_atomname_gmx2pdb(nm);
347 resnr = atoms->resinfo[resind].nr;
348 resic = atoms->resinfo[resind].ic;
355 ch = atoms->resinfo[resind].chainid;
364 resnr = resnr % 10000;
368 type = atoms->pdbinfo[i].type;
369 occup = bOccup ? 1.0 : atoms->pdbinfo[i].occup;
370 bfac = atoms->pdbinfo[i].bfac;
381 "%-6s%5u %-4.4s %3.3s %c%4d%c %10.5f%10.5f%10.5f%8.4f%8.4f %2s\n");
385 /* Check whether atomname is an element name */
386 if ((strlen(nm) < 4) && (gmx_strcasecmp(nm, atoms->atom[i].elem) != 0))
388 strcpy(pdbform, get_pdbformat());
392 strcpy(pdbform, get_pdbformat4());
396 if (nlongname < maxwln)
398 fprintf(stderr, "WARNING: Writing out atom name (%s) longer than 4 characters to .pdb file\n", nm);
400 else if (nlongname == maxwln)
402 fprintf(stderr, "WARNING: More than %d long atom names, will not write more warnings\n", maxwln);
407 strcat(pdbform, "%6.2f%6.2f %2s\n");
409 fprintf(out, pdbform, pdbtp[type], (i+1)%100000, nm, resnm, ch, resnr,
410 (resic == '\0') ? ' ' : resic,
411 10*x[i][XX], 10*x[i][YY], 10*x[i][ZZ], occup, bfac, atoms->atom[i].elem);
412 if (atoms->pdbinfo && atoms->pdbinfo[i].bAnisotropic)
414 fprintf(out, "ANISOU%5u %-4.4s%3.3s %c%4d%c %7d%7d%7d%7d%7d%7d\n",
415 (i+1)%100000, nm, resnm, ch, resnr,
416 (resic == '\0') ? ' ' : resic,
417 atoms->pdbinfo[i].uij[0], atoms->pdbinfo[i].uij[1],
418 atoms->pdbinfo[i].uij[2], atoms->pdbinfo[i].uij[3],
419 atoms->pdbinfo[i].uij[4], atoms->pdbinfo[i].uij[5]);
423 fprintf(out, "TER\n");
424 fprintf(out, "ENDMDL\n");
428 /* Write conect records */
429 for (i = 0; (i < gc->nconect); i++)
431 fprintf(out, "CONECT%5d%5d\n", gc->conect[i].ai+1, gc->conect[i].aj+1);
435 gmx_residuetype_destroy(rt);
438 void write_pdbfile(FILE *out, const char *title, t_atoms *atoms, rvec x[],
439 int ePBC, matrix box, char chainid, int model_nr, gmx_conect conect, gmx_bool bTerSepChains)
443 snew(index, atoms->nr);
444 for (i = 0; i < atoms->nr; i++)
448 write_pdbfile_indexed(out, title, atoms, x, ePBC, box, chainid, model_nr,
449 atoms->nr, index, conect, bTerSepChains);
453 int line2type(char *line)
458 for (k = 0; (k < 6); k++)
464 for (k = 0; (k < epdbNR); k++)
466 if (strncmp(type, pdbtp[k], strlen(pdbtp[k])) == 0)
475 static void read_anisou(char line[], int natom, t_atoms *atoms)
479 char anr[12], anm[12];
483 for (k = 0; (k < 5); k++, j++)
489 for (k = 0; (k < 4); k++, j++)
496 /* Strip off spaces */
499 /* Search backwards for number and name only */
500 atomnr = strtol(anr, NULL, 10);
501 for (i = natom-1; (i >= 0); i--)
503 if ((strcmp(anm, *(atoms->atomname[i])) == 0) &&
504 (atomnr == atoms->pdbinfo[i].atomnr))
511 fprintf(stderr, "Skipping ANISOU record (atom %s %d not found)\n",
516 if (sscanf(line+29, "%d%d%d%d%d%d",
517 &atoms->pdbinfo[i].uij[U11], &atoms->pdbinfo[i].uij[U22],
518 &atoms->pdbinfo[i].uij[U33], &atoms->pdbinfo[i].uij[U12],
519 &atoms->pdbinfo[i].uij[U13], &atoms->pdbinfo[i].uij[U23])
522 atoms->pdbinfo[i].bAnisotropic = TRUE;
526 fprintf(stderr, "Invalid ANISOU record for atom %d\n", i);
527 atoms->pdbinfo[i].bAnisotropic = FALSE;
532 void get_pdb_atomnumber(t_atoms *atoms, gmx_atomprop_t aps)
534 int i, atomnumber, len;
536 char anm[6], anm_copy[6], *ptr;
542 gmx_incons("Trying to deduce atomnumbers when no pdb information is present");
544 for (i = 0; (i < atoms->nr); i++)
546 strcpy(anm, atoms->pdbinfo[i].atomnm);
547 strcpy(anm_copy, atoms->pdbinfo[i].atomnm);
550 if ((anm[0] != ' ') && ((len <= 2) || ((len > 2) && !isdigit(anm[2]))))
553 if (gmx_atomprop_query(aps, epropElement, "???", anm_copy, &eval))
555 atomnumber = gmx_nint(eval);
560 if (gmx_atomprop_query(aps, epropElement, "???", anm_copy, &eval))
562 atomnumber = gmx_nint(eval);
566 if (atomnumber == NOTSET)
569 while ((k < strlen(anm)) && (isspace(anm[k]) || isdigit(anm[k])))
573 anm_copy[0] = anm[k];
575 if (gmx_atomprop_query(aps, epropElement, "???", anm_copy, &eval))
577 atomnumber = gmx_nint(eval);
580 atoms->atom[i].atomnumber = atomnumber;
581 ptr = gmx_atomprop_element(aps, atomnumber);
582 strncpy(atoms->atom[i].elem, ptr == NULL ? "" : ptr, 4);
585 fprintf(debug, "Atomnumber for atom '%s' is %d\n", anm, atomnumber);
590 static int read_atom(t_symtab *symtab,
591 char line[], int type, int natom,
592 t_atoms *atoms, rvec x[], int chainnum, gmx_bool bChange)
597 char anr[12], anm[12], anm_copy[12], altloc, resnm[12], rnr[12];
598 char xc[12], yc[12], zc[12], occup[12], bfac[12];
601 int resnr, atomnumber;
603 if (natom >= atoms->nr)
605 gmx_fatal(FARGS, "\nFound more atoms (%d) in pdb file than expected (%d)",
611 for (k = 0; (k < 5); k++, j++)
618 for (k = 0; (k < 4); k++, j++)
623 strcpy(anm_copy, anm);
629 for (k = 0; (k < 4); k++, j++)
639 for (k = 0; (k < 4); k++, j++)
645 resnr = strtol(rnr, NULL, 10);
649 /* X,Y,Z Coordinate */
650 for (k = 0; (k < 8); k++, j++)
655 for (k = 0; (k < 8); k++, j++)
660 for (k = 0; (k < 8); k++, j++)
667 for (k = 0; (k < 6); k++, j++)
674 for (k = 0; (k < 7); k++, j++)
682 atomn = &(atoms->atom[natom]);
684 atoms->resinfo[atoms->atom[natom-1].resind].nr != resnr ||
685 atoms->resinfo[atoms->atom[natom-1].resind].ic != resic ||
686 (strcmp(*atoms->resinfo[atoms->atom[natom-1].resind].name, resnm) != 0))
694 atomn->resind = atoms->atom[natom-1].resind + 1;
696 atoms->nres = atomn->resind + 1;
697 t_atoms_set_resinfo(atoms, natom, symtab, resnm, resnr, resic, chainnum, chainid);
701 atomn->resind = atoms->atom[natom-1].resind;
705 xlate_atomname_pdb2gmx(anm);
707 atoms->atomname[natom] = put_symtab(symtab, anm);
710 atomn->atomnumber = atomnumber;
711 atomn->elem[0] = '\0';
713 x[natom][XX] = strtod(xc, NULL)*0.1;
714 x[natom][YY] = strtod(yc, NULL)*0.1;
715 x[natom][ZZ] = strtod(zc, NULL)*0.1;
718 atoms->pdbinfo[natom].type = type;
719 atoms->pdbinfo[natom].atomnr = strtol(anr, NULL, 10);
720 atoms->pdbinfo[natom].altloc = altloc;
721 strcpy(atoms->pdbinfo[natom].atomnm, anm_copy);
722 atoms->pdbinfo[natom].bfac = strtod(bfac, NULL);
723 atoms->pdbinfo[natom].occup = strtod(occup, NULL);
730 gmx_bool is_hydrogen(const char *nm)
741 else if ((isdigit(buf[0])) && (buf[1] == 'H'))
748 gmx_bool is_dummymass(const char *nm)
755 if ((buf[0] == 'M') && isdigit(buf[strlen(buf)-1]))
763 static void gmx_conect_addline(gmx_conect_t *con, char *line)
766 char format[32], form2[32];
768 sprintf(form2, "%%*s");
769 sprintf(format, "%s%%d", form2);
770 if (sscanf(line, format, &ai) == 1)
774 strcat(form2, "%*s");
775 sprintf(format, "%s%%d", form2);
776 n = sscanf(line, format, &aj);
779 srenew(con->conect, ++con->nconect);
780 con->conect[con->nconect-1].ai = ai-1;
781 con->conect[con->nconect-1].aj = aj-1;
788 void gmx_conect_dump(FILE *fp, gmx_conect conect)
790 gmx_conect_t *gc = (gmx_conect_t *)conect;
793 for (i = 0; (i < gc->nconect); i++)
795 fprintf(fp, "%6s%5d%5d\n", "CONECT",
796 gc->conect[i].ai+1, gc->conect[i].aj+1);
800 gmx_conect gmx_conect_init()
806 return (gmx_conect) gc;
809 void gmx_conect_done(gmx_conect conect)
811 gmx_conect_t *gc = (gmx_conect_t *)conect;
816 gmx_bool gmx_conect_exist(gmx_conect conect, int ai, int aj)
818 gmx_conect_t *gc = (gmx_conect_t *)conect;
824 for (i = 0; (i < gc->nconect); i++)
826 if (((gc->conect[i].ai == ai) &&
827 (gc->conect[i].aj == aj)) ||
828 ((gc->conect[i].aj == ai) &&
829 (gc->conect[i].ai == aj)))
837 void gmx_conect_add(gmx_conect conect, int ai, int aj)
839 gmx_conect_t *gc = (gmx_conect_t *)conect;
845 if (!gmx_conect_exist(conect, ai, aj))
847 srenew(gc->conect, ++gc->nconect);
848 gc->conect[gc->nconect-1].ai = ai;
849 gc->conect[gc->nconect-1].aj = aj;
853 int read_pdbfile(FILE *in, char *title, int *model_nr,
854 t_atoms *atoms, rvec x[], int *ePBC, matrix box, gmx_bool bChange,
857 gmx_conect_t *gc = (gmx_conect_t *)conect;
860 gmx_bool bConnWarn = FALSE;
864 int natom, chainnum, nres_ter_prev = 0;
866 gmx_bool bStop = FALSE;
870 /* Only assume pbc when there is a CRYST1 entry */
878 open_symtab(&symtab);
884 while (!bStop && (fgets2(line, STRLEN, in) != NULL))
886 line_type = line2type(line);
892 natom = read_atom(&symtab, line, line_type, natom, atoms, x, chainnum, bChange);
898 read_anisou(line, natom, atoms);
903 read_cryst1(line, ePBC, box);
908 if (strlen(line) > 6)
911 /* skip HEADER or TITLE and spaces */
920 /* truncate after title */
934 if ((!strstr(line, ": ")) || (strstr(line+6, "MOLECULE:")))
936 if (!(c = strstr(line+6, "MOLECULE:")) )
940 /* skip 'MOLECULE:' and spaces */
949 /* truncate after title */
953 while ( (d[-1] == ';') && d > c)
982 sscanf(line, "%*s%d", model_nr);
992 gmx_conect_addline(gc, line);
996 fprintf(stderr, "WARNING: all CONECT records are ignored\n");
1006 free_symtab(&symtab);
1010 void get_pdb_coordnum(FILE *in, int *natoms)
1015 while (fgets2(line, STRLEN, in))
1017 if (strncmp(line, "ENDMDL", 6) == 0)
1021 if ((strncmp(line, "ATOM ", 6) == 0) || (strncmp(line, "HETATM", 6) == 0))
1028 void read_pdb_conf(const char *infile, char *title,
1029 t_atoms *atoms, rvec x[], int *ePBC, matrix box, gmx_bool bChange,
1034 in = gmx_fio_fopen(infile, "r");
1035 read_pdbfile(in, title, NULL, atoms, x, ePBC, box, bChange, conect);
1039 gmx_conect gmx_conect_generate(t_topology *top)
1044 /* Fill the conect records */
1045 gc = gmx_conect_init();
1047 for (f = 0; (f < F_NRE); f++)
1051 for (i = 0; (i < top->idef.il[f].nr); i += interaction_function[f].nratoms+1)
1053 gmx_conect_add(gc, top->idef.il[f].iatoms[i+1],
1054 top->idef.il[f].iatoms[i+2]);
1061 const char* get_pdbformat()
1063 static const char *pdbformat = "%-6s%5u %-4.4s%3.3s %c%4d%c %8.3f%8.3f%8.3f";
1067 const char* get_pdbformat4()
1069 static const char *pdbformat4 = "%-6s%5u %-4.4s %3.3s %c%4d%c %8.3f%8.3f%8.3f";