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47 #include "gromacs/legacyheaders/atomprop.h"
48 #include "gromacs/legacyheaders/copyrite.h"
49 #include "gromacs/legacyheaders/types/ifunc.h"
50 #include "gromacs/legacyheaders/typedefs.h"
51 #include "gromacs/utility/futil.h"
53 #include "gromacs/fileio/gmxfio.h"
54 #include "gromacs/math/units.h"
55 #include "gromacs/math/vec.h"
56 #include "gromacs/pbcutil/pbc.h"
57 #include "gromacs/topology/symtab.h"
58 #include "gromacs/topology/topology.h"
59 #include "gromacs/utility/cstringutil.h"
60 #include "gromacs/utility/fatalerror.h"
61 #include "gromacs/utility/smalloc.h"
67 typedef struct gmx_conect_t {
70 gmx_conection_t *conect;
73 static const char *pdbtp[epdbNR] = {
74 "ATOM ", "HETATM", "ANISOU", "CRYST1",
75 "COMPND", "MODEL", "ENDMDL", "TER", "HEADER", "TITLE", "REMARK",
80 /* this is not very good,
81 but these are only used in gmx_trjconv and gmx_editconv */
82 static gmx_bool bWideFormat = FALSE;
83 #define REMARK_SIM_BOX "REMARK THIS IS A SIMULATION BOX"
85 void set_pdb_wide_format(gmx_bool bSet)
90 static void xlate_atomname_pdb2gmx(char *name)
95 length = strlen(name);
96 if (length > 3 && isdigit(name[0]))
99 for (i = 1; i < length; i++)
103 name[length-1] = temp;
107 static void xlate_atomname_gmx2pdb(char *name)
112 length = strlen(name);
113 if (length > 3 && isdigit(name[length-1]))
115 temp = name[length-1];
116 for (i = length-1; i > 0; --i)
125 void gmx_write_pdb_box(FILE *out, int ePBC, matrix box)
127 real alpha, beta, gamma;
131 ePBC = guess_ePBC(box);
134 if (ePBC == epbcNONE)
139 if (norm2(box[YY])*norm2(box[ZZ]) != 0)
141 alpha = RAD2DEG*acos(cos_angle_no_table(box[YY], box[ZZ]));
147 if (norm2(box[XX])*norm2(box[ZZ]) != 0)
149 beta = RAD2DEG*acos(cos_angle_no_table(box[XX], box[ZZ]));
155 if (norm2(box[XX])*norm2(box[YY]) != 0)
157 gamma = RAD2DEG*acos(cos_angle_no_table(box[XX], box[YY]));
163 fprintf(out, "REMARK THIS IS A SIMULATION BOX\n");
164 if (ePBC != epbcSCREW)
166 fprintf(out, "CRYST1%9.3f%9.3f%9.3f%7.2f%7.2f%7.2f %-11s%4d\n",
167 10*norm(box[XX]), 10*norm(box[YY]), 10*norm(box[ZZ]),
168 alpha, beta, gamma, "P 1", 1);
172 /* Double the a-vector length and write the correct space group */
173 fprintf(out, "CRYST1%9.3f%9.3f%9.3f%7.2f%7.2f%7.2f %-11s%4d\n",
174 20*norm(box[XX]), 10*norm(box[YY]), 10*norm(box[ZZ]),
175 alpha, beta, gamma, "P 21 1 1", 1);
180 static void read_cryst1(char *line, int *ePBC, matrix box)
183 char sa[12], sb[12], sc[12], sg[SG_SIZE+1], ident;
184 double fa, fb, fc, alpha, beta, gamma, cosa, cosb, cosg, sing;
185 int syma, symb, symc;
188 sscanf(line, "%*s%s%s%s%lf%lf%lf", sa, sb, sc, &alpha, &beta, &gamma);
191 if (strlen(line) >= 55)
193 strncpy(sg, line+55, SG_SIZE);
199 sscanf(sg, "%c %d %d %d", &ident, &syma, &symb, &symc);
200 if (ident == 'P' && syma == 1 && symb <= 1 && symc <= 1)
202 fc = strtod(sc, NULL)*0.1;
203 ePBC_file = (fc > 0 ? epbcXYZ : epbcXY);
205 if (ident == 'P' && syma == 21 && symb == 1 && symc == 1)
207 ePBC_file = epbcSCREW;
217 fa = strtod(sa, NULL)*0.1;
218 fb = strtod(sb, NULL)*0.1;
219 fc = strtod(sc, NULL)*0.1;
220 if (ePBC_file == epbcSCREW)
226 if ((alpha != 90.0) || (beta != 90.0) || (gamma != 90.0))
230 cosa = cos(alpha*DEG2RAD);
238 cosb = cos(beta*DEG2RAD);
246 cosg = cos(gamma*DEG2RAD);
247 sing = sin(gamma*DEG2RAD);
254 box[YY][XX] = fb*cosg;
255 box[YY][YY] = fb*sing;
256 box[ZZ][XX] = fc*cosb;
257 box[ZZ][YY] = fc*(cosa - cosb*cosg)/sing;
258 box[ZZ][ZZ] = sqrt(fc*fc
259 - box[ZZ][XX]*box[ZZ][XX] - box[ZZ][YY]*box[ZZ][YY]);
269 void write_pdbfile_indexed(FILE *out, const char *title,
270 t_atoms *atoms, rvec x[],
271 int ePBC, matrix box, char chainid,
272 int model_nr, atom_id nindex, const atom_id index[],
273 gmx_conect conect, gmx_bool bTerSepChains)
275 gmx_conect_t *gc = (gmx_conect_t *)conect;
276 char resnm[6], nm[6], pdbform[128], pukestring[100];
278 int resind, resnr, type;
279 unsigned char resic, ch;
283 int chainnum, lastchainnum;
284 int lastresind, lastchainresind;
285 gmx_residuetype_t rt;
286 const char *p_restype;
287 const char *p_lastrestype;
289 gmx_residuetype_init(&rt);
291 bromacs(pukestring, 99);
292 fprintf(out, "TITLE %s\n", (title && title[0]) ? title : pukestring);
295 fprintf(out, "REMARK This file does not adhere to the PDB standard\n");
296 fprintf(out, "REMARK As a result of, some programs may not like it\n");
298 if (box && ( norm2(box[XX]) || norm2(box[YY]) || norm2(box[ZZ]) ) )
300 gmx_write_pdb_box(out, ePBC, box);
304 /* Check whether any occupancies are set, in that case leave it as is,
305 * otherwise set them all to one
308 for (ii = 0; (ii < nindex) && bOccup; ii++)
311 bOccup = bOccup && (atoms->pdbinfo[i].occup == 0.0);
319 fprintf(out, "MODEL %8d\n", model_nr > 0 ? model_nr : 1);
321 lastchainresind = -1;
326 for (ii = 0; ii < nindex; ii++)
330 resind = atoms->atom[i].resind;
331 chainnum = atoms->resinfo[resind].chainnum;
332 p_lastrestype = p_restype;
333 gmx_residuetype_get_type(rt, *atoms->resinfo[resind].name, &p_restype);
335 /* Add a TER record if we changed chain, and if either the previous or this chain is protein/DNA/RNA. */
336 if (bTerSepChains && ii > 0 && chainnum != lastchainnum)
338 /* Only add TER if the previous chain contained protein/DNA/RNA. */
339 if (gmx_residuetype_is_protein(rt, p_lastrestype) || gmx_residuetype_is_dna(rt, p_lastrestype) || gmx_residuetype_is_rna(rt, p_lastrestype))
341 fprintf(out, "TER\n");
343 lastchainnum = chainnum;
344 lastchainresind = lastresind;
347 strncpy(resnm, *atoms->resinfo[resind].name, sizeof(resnm)-1);
348 strncpy(nm, *atoms->atomname[i], sizeof(nm)-1);
349 /* rename HG12 to 2HG1, etc. */
350 xlate_atomname_gmx2pdb(nm);
351 resnr = atoms->resinfo[resind].nr;
352 resic = atoms->resinfo[resind].ic;
359 ch = atoms->resinfo[resind].chainid;
368 resnr = resnr % 10000;
372 type = atoms->pdbinfo[i].type;
373 occup = bOccup ? 1.0 : atoms->pdbinfo[i].occup;
374 bfac = atoms->pdbinfo[i].bfac;
385 "%-6s%5u %-4.4s %3.3s %c%4d%c %10.5f%10.5f%10.5f%8.4f%8.4f %2s\n");
389 /* Check whether atomname is an element name */
390 if ((strlen(nm) < 4) && (gmx_strcasecmp(nm, atoms->atom[i].elem) != 0))
392 strcpy(pdbform, get_pdbformat());
396 strcpy(pdbform, get_pdbformat4());
400 if (nlongname < maxwln)
402 fprintf(stderr, "WARNING: Writing out atom name (%s) longer than 4 characters to .pdb file\n", nm);
404 else if (nlongname == maxwln)
406 fprintf(stderr, "WARNING: More than %d long atom names, will not write more warnings\n", maxwln);
411 strcat(pdbform, "%6.2f%6.2f %2s\n");
413 fprintf(out, pdbform, pdbtp[type], (i+1)%100000, nm, resnm, ch, resnr,
414 (resic == '\0') ? ' ' : resic,
415 10*x[i][XX], 10*x[i][YY], 10*x[i][ZZ], occup, bfac, atoms->atom[i].elem);
416 if (atoms->pdbinfo && atoms->pdbinfo[i].bAnisotropic)
418 fprintf(out, "ANISOU%5u %-4.4s%3.3s %c%4d%c %7d%7d%7d%7d%7d%7d\n",
419 (i+1)%100000, nm, resnm, ch, resnr,
420 (resic == '\0') ? ' ' : resic,
421 atoms->pdbinfo[i].uij[0], atoms->pdbinfo[i].uij[1],
422 atoms->pdbinfo[i].uij[2], atoms->pdbinfo[i].uij[3],
423 atoms->pdbinfo[i].uij[4], atoms->pdbinfo[i].uij[5]);
427 fprintf(out, "TER\n");
428 fprintf(out, "ENDMDL\n");
432 /* Write conect records */
433 for (i = 0; (i < gc->nconect); i++)
435 fprintf(out, "CONECT%5d%5d\n", gc->conect[i].ai+1, gc->conect[i].aj+1);
439 gmx_residuetype_destroy(rt);
442 void write_pdbfile(FILE *out, const char *title, t_atoms *atoms, rvec x[],
443 int ePBC, matrix box, char chainid, int model_nr, gmx_conect conect, gmx_bool bTerSepChains)
447 snew(index, atoms->nr);
448 for (i = 0; i < atoms->nr; i++)
452 write_pdbfile_indexed(out, title, atoms, x, ePBC, box, chainid, model_nr,
453 atoms->nr, index, conect, bTerSepChains);
457 int line2type(char *line)
462 for (k = 0; (k < 6); k++)
468 for (k = 0; (k < epdbNR); k++)
470 if (strncmp(type, pdbtp[k], strlen(pdbtp[k])) == 0)
479 static void read_anisou(char line[], int natom, t_atoms *atoms)
483 char anr[12], anm[12];
487 for (k = 0; (k < 5); k++, j++)
493 for (k = 0; (k < 4); k++, j++)
500 /* Strip off spaces */
503 /* Search backwards for number and name only */
504 atomnr = strtol(anr, NULL, 10);
505 for (i = natom-1; (i >= 0); i--)
507 if ((strcmp(anm, *(atoms->atomname[i])) == 0) &&
508 (atomnr == atoms->pdbinfo[i].atomnr))
515 fprintf(stderr, "Skipping ANISOU record (atom %s %d not found)\n",
520 if (sscanf(line+29, "%d%d%d%d%d%d",
521 &atoms->pdbinfo[i].uij[U11], &atoms->pdbinfo[i].uij[U22],
522 &atoms->pdbinfo[i].uij[U33], &atoms->pdbinfo[i].uij[U12],
523 &atoms->pdbinfo[i].uij[U13], &atoms->pdbinfo[i].uij[U23])
526 atoms->pdbinfo[i].bAnisotropic = TRUE;
530 fprintf(stderr, "Invalid ANISOU record for atom %d\n", i);
531 atoms->pdbinfo[i].bAnisotropic = FALSE;
536 void get_pdb_atomnumber(t_atoms *atoms, gmx_atomprop_t aps)
538 int i, atomnumber, len;
540 char anm[6], anm_copy[6], *ptr;
546 gmx_incons("Trying to deduce atomnumbers when no pdb information is present");
548 for (i = 0; (i < atoms->nr); i++)
550 strcpy(anm, atoms->pdbinfo[i].atomnm);
551 strcpy(anm_copy, atoms->pdbinfo[i].atomnm);
554 if ((anm[0] != ' ') && ((len <= 2) || ((len > 2) && !isdigit(anm[2]))))
557 if (gmx_atomprop_query(aps, epropElement, "???", anm_copy, &eval))
559 atomnumber = gmx_nint(eval);
564 if (gmx_atomprop_query(aps, epropElement, "???", anm_copy, &eval))
566 atomnumber = gmx_nint(eval);
570 if (atomnumber == NOTSET)
573 while ((k < strlen(anm)) && (isspace(anm[k]) || isdigit(anm[k])))
577 anm_copy[0] = anm[k];
579 if (gmx_atomprop_query(aps, epropElement, "???", anm_copy, &eval))
581 atomnumber = gmx_nint(eval);
584 atoms->atom[i].atomnumber = atomnumber;
585 ptr = gmx_atomprop_element(aps, atomnumber);
586 strncpy(atoms->atom[i].elem, ptr == NULL ? "" : ptr, 4);
589 fprintf(debug, "Atomnumber for atom '%s' is %d\n", anm, atomnumber);
594 static int read_atom(t_symtab *symtab,
595 char line[], int type, int natom,
596 t_atoms *atoms, rvec x[], int chainnum, gmx_bool bChange)
601 char anr[12], anm[12], anm_copy[12], altloc, resnm[12], rnr[12];
602 char xc[12], yc[12], zc[12], occup[12], bfac[12];
605 int resnr, atomnumber;
607 if (natom >= atoms->nr)
609 gmx_fatal(FARGS, "\nFound more atoms (%d) in pdb file than expected (%d)",
615 for (k = 0; (k < 5); k++, j++)
622 for (k = 0; (k < 4); k++, j++)
627 strcpy(anm_copy, anm);
633 for (k = 0; (k < 4); k++, j++)
643 for (k = 0; (k < 4); k++, j++)
649 resnr = strtol(rnr, NULL, 10);
653 /* X,Y,Z Coordinate */
654 for (k = 0; (k < 8); k++, j++)
659 for (k = 0; (k < 8); k++, j++)
664 for (k = 0; (k < 8); k++, j++)
671 for (k = 0; (k < 6); k++, j++)
678 for (k = 0; (k < 7); k++, j++)
686 atomn = &(atoms->atom[natom]);
688 atoms->resinfo[atoms->atom[natom-1].resind].nr != resnr ||
689 atoms->resinfo[atoms->atom[natom-1].resind].ic != resic ||
690 (strcmp(*atoms->resinfo[atoms->atom[natom-1].resind].name, resnm) != 0))
698 atomn->resind = atoms->atom[natom-1].resind + 1;
700 atoms->nres = atomn->resind + 1;
701 t_atoms_set_resinfo(atoms, natom, symtab, resnm, resnr, resic, chainnum, chainid);
705 atomn->resind = atoms->atom[natom-1].resind;
709 xlate_atomname_pdb2gmx(anm);
711 atoms->atomname[natom] = put_symtab(symtab, anm);
714 atomn->atomnumber = atomnumber;
715 atomn->elem[0] = '\0';
717 x[natom][XX] = strtod(xc, NULL)*0.1;
718 x[natom][YY] = strtod(yc, NULL)*0.1;
719 x[natom][ZZ] = strtod(zc, NULL)*0.1;
722 atoms->pdbinfo[natom].type = type;
723 atoms->pdbinfo[natom].atomnr = strtol(anr, NULL, 10);
724 atoms->pdbinfo[natom].altloc = altloc;
725 strcpy(atoms->pdbinfo[natom].atomnm, anm_copy);
726 atoms->pdbinfo[natom].bfac = strtod(bfac, NULL);
727 atoms->pdbinfo[natom].occup = strtod(occup, NULL);
734 gmx_bool is_hydrogen(const char *nm)
745 else if ((isdigit(buf[0])) && (buf[1] == 'H'))
752 gmx_bool is_dummymass(const char *nm)
759 if ((buf[0] == 'M') && isdigit(buf[strlen(buf)-1]))
767 static void gmx_conect_addline(gmx_conect_t *con, char *line)
770 char format[32], form2[32];
772 sprintf(form2, "%%*s");
773 sprintf(format, "%s%%d", form2);
774 if (sscanf(line, format, &ai) == 1)
778 strcat(form2, "%*s");
779 sprintf(format, "%s%%d", form2);
780 n = sscanf(line, format, &aj);
783 srenew(con->conect, ++con->nconect);
784 con->conect[con->nconect-1].ai = ai-1;
785 con->conect[con->nconect-1].aj = aj-1;
792 void gmx_conect_dump(FILE *fp, gmx_conect conect)
794 gmx_conect_t *gc = (gmx_conect_t *)conect;
797 for (i = 0; (i < gc->nconect); i++)
799 fprintf(fp, "%6s%5d%5d\n", "CONECT",
800 gc->conect[i].ai+1, gc->conect[i].aj+1);
804 gmx_conect gmx_conect_init()
810 return (gmx_conect) gc;
813 void gmx_conect_done(gmx_conect conect)
815 gmx_conect_t *gc = (gmx_conect_t *)conect;
820 gmx_bool gmx_conect_exist(gmx_conect conect, int ai, int aj)
822 gmx_conect_t *gc = (gmx_conect_t *)conect;
828 for (i = 0; (i < gc->nconect); i++)
830 if (((gc->conect[i].ai == ai) &&
831 (gc->conect[i].aj == aj)) ||
832 ((gc->conect[i].aj == ai) &&
833 (gc->conect[i].ai == aj)))
841 void gmx_conect_add(gmx_conect conect, int ai, int aj)
843 gmx_conect_t *gc = (gmx_conect_t *)conect;
849 if (!gmx_conect_exist(conect, ai, aj))
851 srenew(gc->conect, ++gc->nconect);
852 gc->conect[gc->nconect-1].ai = ai;
853 gc->conect[gc->nconect-1].aj = aj;
857 int read_pdbfile(FILE *in, char *title, int *model_nr,
858 t_atoms *atoms, rvec x[], int *ePBC, matrix box, gmx_bool bChange,
861 gmx_conect_t *gc = (gmx_conect_t *)conect;
864 gmx_bool bConnWarn = FALSE;
868 int natom, chainnum, nres_ter_prev = 0;
870 gmx_bool bStop = FALSE;
874 /* Only assume pbc when there is a CRYST1 entry */
882 open_symtab(&symtab);
888 while (!bStop && (fgets2(line, STRLEN, in) != NULL))
890 line_type = line2type(line);
896 natom = read_atom(&symtab, line, line_type, natom, atoms, x, chainnum, bChange);
902 read_anisou(line, natom, atoms);
907 read_cryst1(line, ePBC, box);
912 if (strlen(line) > 6)
915 /* skip HEADER or TITLE and spaces */
924 /* truncate after title */
938 if ((!strstr(line, ": ")) || (strstr(line+6, "MOLECULE:")))
940 if (!(c = strstr(line+6, "MOLECULE:")) )
944 /* skip 'MOLECULE:' and spaces */
953 /* truncate after title */
957 while ( (d[-1] == ';') && d > c)
986 sscanf(line, "%*s%d", model_nr);
996 gmx_conect_addline(gc, line);
1000 fprintf(stderr, "WARNING: all CONECT records are ignored\n");
1010 free_symtab(&symtab);
1014 void get_pdb_coordnum(FILE *in, int *natoms)
1019 while (fgets2(line, STRLEN, in))
1021 if (strncmp(line, "ENDMDL", 6) == 0)
1025 if ((strncmp(line, "ATOM ", 6) == 0) || (strncmp(line, "HETATM", 6) == 0))
1032 void read_pdb_conf(const char *infile, char *title,
1033 t_atoms *atoms, rvec x[], int *ePBC, matrix box, gmx_bool bChange,
1038 in = gmx_fio_fopen(infile, "r");
1039 read_pdbfile(in, title, NULL, atoms, x, ePBC, box, bChange, conect);
1043 gmx_conect gmx_conect_generate(t_topology *top)
1048 /* Fill the conect records */
1049 gc = gmx_conect_init();
1051 for (f = 0; (f < F_NRE); f++)
1055 for (i = 0; (i < top->idef.il[f].nr); i += interaction_function[f].nratoms+1)
1057 gmx_conect_add(gc, top->idef.il[f].iatoms[i+1],
1058 top->idef.il[f].iatoms[i+2]);
1065 const char* get_pdbformat()
1067 static const char *pdbformat = "%-6s%5u %-4.4s%3.3s %c%4d%c %8.3f%8.3f%8.3f";
1071 const char* get_pdbformat4()
1073 static const char *pdbformat4 = "%-6s%5u %-4.4s %3.3s %c%4d%c %8.3f%8.3f%8.3f";