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47 #include "gromacs/legacyheaders/copyrite.h"
48 #include "gromacs/legacyheaders/types/ifunc.h"
49 #include "gromacs/legacyheaders/typedefs.h"
50 #include "gromacs/utility/futil.h"
52 #include "gromacs/fileio/gmxfio.h"
53 #include "gromacs/math/units.h"
54 #include "gromacs/math/vec.h"
55 #include "gromacs/pbcutil/pbc.h"
56 #include "gromacs/topology/atomprop.h"
57 #include "gromacs/topology/residuetypes.h"
58 #include "gromacs/topology/symtab.h"
59 #include "gromacs/topology/topology.h"
60 #include "gromacs/utility/cstringutil.h"
61 #include "gromacs/utility/fatalerror.h"
62 #include "gromacs/utility/smalloc.h"
68 typedef struct gmx_conect_t {
71 gmx_conection_t *conect;
74 static const char *pdbtp[epdbNR] = {
75 "ATOM ", "HETATM", "ANISOU", "CRYST1",
76 "COMPND", "MODEL", "ENDMDL", "TER", "HEADER", "TITLE", "REMARK",
81 #define REMARK_SIM_BOX "REMARK THIS IS A SIMULATION BOX"
83 static void xlate_atomname_pdb2gmx(char *name)
88 length = strlen(name);
89 if (length > 3 && isdigit(name[0]))
92 for (i = 1; i < length; i++)
96 name[length-1] = temp;
100 static void xlate_atomname_gmx2pdb(char *name)
105 length = strlen(name);
106 if (length > 3 && isdigit(name[length-1]))
108 temp = name[length-1];
109 for (i = length-1; i > 0; --i)
118 void gmx_write_pdb_box(FILE *out, int ePBC, matrix box)
120 real alpha, beta, gamma;
124 ePBC = guess_ePBC(box);
127 if (ePBC == epbcNONE)
132 if (norm2(box[YY])*norm2(box[ZZ]) != 0)
134 alpha = RAD2DEG*acos(cos_angle_no_table(box[YY], box[ZZ]));
140 if (norm2(box[XX])*norm2(box[ZZ]) != 0)
142 beta = RAD2DEG*acos(cos_angle_no_table(box[XX], box[ZZ]));
148 if (norm2(box[XX])*norm2(box[YY]) != 0)
150 gamma = RAD2DEG*acos(cos_angle_no_table(box[XX], box[YY]));
156 fprintf(out, "REMARK THIS IS A SIMULATION BOX\n");
157 if (ePBC != epbcSCREW)
159 fprintf(out, "CRYST1%9.3f%9.3f%9.3f%7.2f%7.2f%7.2f %-11s%4d\n",
160 10*norm(box[XX]), 10*norm(box[YY]), 10*norm(box[ZZ]),
161 alpha, beta, gamma, "P 1", 1);
165 /* Double the a-vector length and write the correct space group */
166 fprintf(out, "CRYST1%9.3f%9.3f%9.3f%7.2f%7.2f%7.2f %-11s%4d\n",
167 20*norm(box[XX]), 10*norm(box[YY]), 10*norm(box[ZZ]),
168 alpha, beta, gamma, "P 21 1 1", 1);
173 static void read_cryst1(char *line, int *ePBC, matrix box)
176 char sa[12], sb[12], sc[12], sg[SG_SIZE+1], ident;
177 double fa, fb, fc, alpha, beta, gamma, cosa, cosb, cosg, sing;
178 int syma, symb, symc;
181 sscanf(line, "%*s%s%s%s%lf%lf%lf", sa, sb, sc, &alpha, &beta, &gamma);
184 if (strlen(line) >= 55)
186 strncpy(sg, line+55, SG_SIZE);
192 sscanf(sg, "%c %d %d %d", &ident, &syma, &symb, &symc);
193 if (ident == 'P' && syma == 1 && symb <= 1 && symc <= 1)
195 fc = strtod(sc, NULL)*0.1;
196 ePBC_file = (fc > 0 ? epbcXYZ : epbcXY);
198 if (ident == 'P' && syma == 21 && symb == 1 && symc == 1)
200 ePBC_file = epbcSCREW;
210 fa = strtod(sa, NULL)*0.1;
211 fb = strtod(sb, NULL)*0.1;
212 fc = strtod(sc, NULL)*0.1;
213 if (ePBC_file == epbcSCREW)
219 if ((alpha != 90.0) || (beta != 90.0) || (gamma != 90.0))
223 cosa = cos(alpha*DEG2RAD);
231 cosb = cos(beta*DEG2RAD);
239 cosg = cos(gamma*DEG2RAD);
240 sing = sin(gamma*DEG2RAD);
247 box[YY][XX] = fb*cosg;
248 box[YY][YY] = fb*sing;
249 box[ZZ][XX] = fc*cosb;
250 box[ZZ][YY] = fc*(cosa - cosb*cosg)/sing;
251 box[ZZ][ZZ] = sqrt(fc*fc
252 - box[ZZ][XX]*box[ZZ][XX] - box[ZZ][YY]*box[ZZ][YY]);
262 void write_pdbfile_indexed(FILE *out, const char *title,
263 t_atoms *atoms, rvec x[],
264 int ePBC, matrix box, char chainid,
265 int model_nr, atom_id nindex, const atom_id index[],
266 gmx_conect conect, gmx_bool bTerSepChains)
268 gmx_conect_t *gc = (gmx_conect_t *)conect;
269 char resnm[6], nm[6], pukestring[100];
272 enum PDB_record type;
273 unsigned char resic, ch;
278 int chainnum, lastchainnum;
279 int lastresind, lastchainresind;
280 gmx_residuetype_t*rt;
281 const char *p_restype;
282 const char *p_lastrestype;
284 gmx_residuetype_init(&rt);
286 bromacs(pukestring, 99);
287 fprintf(out, "TITLE %s\n", (title && title[0]) ? title : pukestring);
288 if (box && ( norm2(box[XX]) || norm2(box[YY]) || norm2(box[ZZ]) ) )
290 gmx_write_pdb_box(out, ePBC, box);
294 /* Check whether any occupancies are set, in that case leave it as is,
295 * otherwise set them all to one
298 for (ii = 0; (ii < nindex) && bOccup; ii++)
301 bOccup = bOccup && (atoms->pdbinfo[i].occup == 0.0);
309 fprintf(out, "MODEL %8d\n", model_nr > 0 ? model_nr : 1);
311 lastchainresind = -1;
316 for (ii = 0; ii < nindex; ii++)
320 resind = atoms->atom[i].resind;
321 chainnum = atoms->resinfo[resind].chainnum;
322 p_lastrestype = p_restype;
323 gmx_residuetype_get_type(rt, *atoms->resinfo[resind].name, &p_restype);
325 /* Add a TER record if we changed chain, and if either the previous or this chain is protein/DNA/RNA. */
326 if (bTerSepChains && ii > 0 && chainnum != lastchainnum)
328 /* Only add TER if the previous chain contained protein/DNA/RNA. */
329 if (gmx_residuetype_is_protein(rt, p_lastrestype) || gmx_residuetype_is_dna(rt, p_lastrestype) || gmx_residuetype_is_rna(rt, p_lastrestype))
331 fprintf(out, "TER\n");
333 lastchainnum = chainnum;
334 lastchainresind = lastresind;
337 strncpy(resnm, *atoms->resinfo[resind].name, sizeof(resnm)-1);
338 resnm[sizeof(resnm)-1] = 0;
339 strncpy(nm, *atoms->atomname[i], sizeof(nm)-1);
340 nm[sizeof(nm)-1] = 0;
342 /* rename HG12 to 2HG1, etc. */
343 xlate_atomname_gmx2pdb(nm);
344 resnr = atoms->resinfo[resind].nr;
345 resic = atoms->resinfo[resind].ic;
352 ch = atoms->resinfo[resind].chainid;
361 resnr = resnr % 10000;
365 type = (enum PDB_record)(atoms->pdbinfo[i].type);
366 altloc = atoms->pdbinfo[i].altloc;
367 if (!isalnum(altloc))
371 occup = bOccup ? 1.0 : atoms->pdbinfo[i].occup;
372 bfac = atoms->pdbinfo[i].bfac;
382 gmx_fprintf_pdb_atomline(out,
391 10*x[i][XX], 10*x[i][YY], 10*x[i][ZZ],
394 atoms->atom[i].elem);
396 if (atoms->pdbinfo && atoms->pdbinfo[i].bAnisotropic)
398 fprintf(out, "ANISOU%5u %-4.4s%4.4s%c%4d%c %7d%7d%7d%7d%7d%7d\n",
399 (i+1)%100000, nm, resnm, ch, resnr,
400 (resic == '\0') ? ' ' : resic,
401 atoms->pdbinfo[i].uij[0], atoms->pdbinfo[i].uij[1],
402 atoms->pdbinfo[i].uij[2], atoms->pdbinfo[i].uij[3],
403 atoms->pdbinfo[i].uij[4], atoms->pdbinfo[i].uij[5]);
407 fprintf(out, "TER\n");
408 fprintf(out, "ENDMDL\n");
412 /* Write conect records */
413 for (i = 0; (i < gc->nconect); i++)
415 fprintf(out, "CONECT%5d%5d\n", gc->conect[i].ai+1, gc->conect[i].aj+1);
419 gmx_residuetype_destroy(rt);
422 void write_pdbfile(FILE *out, const char *title, t_atoms *atoms, rvec x[],
423 int ePBC, matrix box, char chainid, int model_nr, gmx_conect conect, gmx_bool bTerSepChains)
427 snew(index, atoms->nr);
428 for (i = 0; i < atoms->nr; i++)
432 write_pdbfile_indexed(out, title, atoms, x, ePBC, box, chainid, model_nr,
433 atoms->nr, index, conect, bTerSepChains);
437 int line2type(char *line)
442 for (k = 0; (k < 6); k++)
448 for (k = 0; (k < epdbNR); k++)
450 if (strncmp(type, pdbtp[k], strlen(pdbtp[k])) == 0)
459 static void read_anisou(char line[], int natom, t_atoms *atoms)
463 char anr[12], anm[12];
467 for (k = 0; (k < 5); k++, j++)
473 for (k = 0; (k < 4); k++, j++)
480 /* Strip off spaces */
483 /* Search backwards for number and name only */
484 atomnr = strtol(anr, NULL, 10);
485 for (i = natom-1; (i >= 0); i--)
487 if ((strcmp(anm, *(atoms->atomname[i])) == 0) &&
488 (atomnr == atoms->pdbinfo[i].atomnr))
495 fprintf(stderr, "Skipping ANISOU record (atom %s %d not found)\n",
500 if (sscanf(line+29, "%d%d%d%d%d%d",
501 &atoms->pdbinfo[i].uij[U11], &atoms->pdbinfo[i].uij[U22],
502 &atoms->pdbinfo[i].uij[U33], &atoms->pdbinfo[i].uij[U12],
503 &atoms->pdbinfo[i].uij[U13], &atoms->pdbinfo[i].uij[U23])
506 atoms->pdbinfo[i].bAnisotropic = TRUE;
510 fprintf(stderr, "Invalid ANISOU record for atom %d\n", i);
511 atoms->pdbinfo[i].bAnisotropic = FALSE;
516 void get_pdb_atomnumber(t_atoms *atoms, gmx_atomprop_t aps)
518 int i, atomnumber, len;
520 char anm[6], anm_copy[6], *ptr;
526 gmx_incons("Trying to deduce atomnumbers when no pdb information is present");
528 for (i = 0; (i < atoms->nr); i++)
530 strcpy(anm, atoms->pdbinfo[i].atomnm);
531 strcpy(anm_copy, atoms->pdbinfo[i].atomnm);
534 if ((anm[0] != ' ') && ((len <= 2) || ((len > 2) && !isdigit(anm[2]))))
537 if (gmx_atomprop_query(aps, epropElement, "???", anm_copy, &eval))
539 atomnumber = gmx_nint(eval);
544 if (gmx_atomprop_query(aps, epropElement, "???", anm_copy, &eval))
546 atomnumber = gmx_nint(eval);
550 if (atomnumber == NOTSET)
553 while ((k < strlen(anm)) && (isspace(anm[k]) || isdigit(anm[k])))
557 anm_copy[0] = anm[k];
559 if (gmx_atomprop_query(aps, epropElement, "???", anm_copy, &eval))
561 atomnumber = gmx_nint(eval);
564 atoms->atom[i].atomnumber = atomnumber;
565 ptr = gmx_atomprop_element(aps, atomnumber);
566 strncpy(atoms->atom[i].elem, ptr == NULL ? "" : ptr, 4);
569 fprintf(debug, "Atomnumber for atom '%s' is %d\n", anm, atomnumber);
574 static int read_atom(t_symtab *symtab,
575 char line[], int type, int natom,
576 t_atoms *atoms, rvec x[], int chainnum, gmx_bool bChange)
581 char anr[12], anm[12], anm_copy[12], altloc, resnm[12], rnr[12], elem[3];
582 char xc[12], yc[12], zc[12], occup[12], bfac[12];
585 int resnr, atomnumber;
587 if (natom >= atoms->nr)
589 gmx_fatal(FARGS, "\nFound more atoms (%d) in pdb file than expected (%d)",
595 for (k = 0; (k < 5); k++, j++)
602 for (k = 0; (k < 4); k++, j++)
607 strcpy(anm_copy, anm);
613 for (k = 0; (k < 4); k++, j++)
623 for (k = 0; (k < 4); k++, j++)
629 resnr = strtol(rnr, NULL, 10);
633 /* X,Y,Z Coordinate */
634 for (k = 0; (k < 8); k++, j++)
639 for (k = 0; (k < 8); k++, j++)
644 for (k = 0; (k < 8); k++, j++)
651 for (k = 0; (k < 6); k++, j++)
658 for (k = 0; (k < 7); k++, j++)
668 for (k = 0; (k < 2); k++, j++)
677 atomn = &(atoms->atom[natom]);
679 atoms->resinfo[atoms->atom[natom-1].resind].nr != resnr ||
680 atoms->resinfo[atoms->atom[natom-1].resind].ic != resic ||
681 (strcmp(*atoms->resinfo[atoms->atom[natom-1].resind].name, resnm) != 0))
689 atomn->resind = atoms->atom[natom-1].resind + 1;
691 atoms->nres = atomn->resind + 1;
692 t_atoms_set_resinfo(atoms, natom, symtab, resnm, resnr, resic, chainnum, chainid);
696 atomn->resind = atoms->atom[natom-1].resind;
700 xlate_atomname_pdb2gmx(anm);
702 atoms->atomname[natom] = put_symtab(symtab, anm);
705 atomn->atomnumber = atomnumber;
706 strncpy(atomn->elem, elem, 4);
708 x[natom][XX] = strtod(xc, NULL)*0.1;
709 x[natom][YY] = strtod(yc, NULL)*0.1;
710 x[natom][ZZ] = strtod(zc, NULL)*0.1;
713 atoms->pdbinfo[natom].type = type;
714 atoms->pdbinfo[natom].atomnr = strtol(anr, NULL, 10);
715 atoms->pdbinfo[natom].altloc = altloc;
716 strcpy(atoms->pdbinfo[natom].atomnm, anm_copy);
717 atoms->pdbinfo[natom].bfac = strtod(bfac, NULL);
718 atoms->pdbinfo[natom].occup = strtod(occup, NULL);
725 gmx_bool is_hydrogen(const char *nm)
736 else if ((isdigit(buf[0])) && (buf[1] == 'H'))
743 gmx_bool is_dummymass(const char *nm)
750 if ((buf[0] == 'M') && isdigit(buf[strlen(buf)-1]))
758 static void gmx_conect_addline(gmx_conect_t *con, char *line)
761 char format[32], form2[32];
763 sprintf(form2, "%%*s");
764 sprintf(format, "%s%%d", form2);
765 if (sscanf(line, format, &ai) == 1)
769 strcat(form2, "%*s");
770 sprintf(format, "%s%%d", form2);
771 n = sscanf(line, format, &aj);
774 srenew(con->conect, ++con->nconect);
775 con->conect[con->nconect-1].ai = ai-1;
776 con->conect[con->nconect-1].aj = aj-1;
783 void gmx_conect_dump(FILE *fp, gmx_conect conect)
785 gmx_conect_t *gc = (gmx_conect_t *)conect;
788 for (i = 0; (i < gc->nconect); i++)
790 fprintf(fp, "%6s%5d%5d\n", "CONECT",
791 gc->conect[i].ai+1, gc->conect[i].aj+1);
795 gmx_conect gmx_conect_init()
801 return (gmx_conect) gc;
804 void gmx_conect_done(gmx_conect conect)
806 gmx_conect_t *gc = (gmx_conect_t *)conect;
811 gmx_bool gmx_conect_exist(gmx_conect conect, int ai, int aj)
813 gmx_conect_t *gc = (gmx_conect_t *)conect;
819 for (i = 0; (i < gc->nconect); i++)
821 if (((gc->conect[i].ai == ai) &&
822 (gc->conect[i].aj == aj)) ||
823 ((gc->conect[i].aj == ai) &&
824 (gc->conect[i].ai == aj)))
832 void gmx_conect_add(gmx_conect conect, int ai, int aj)
834 gmx_conect_t *gc = (gmx_conect_t *)conect;
840 if (!gmx_conect_exist(conect, ai, aj))
842 srenew(gc->conect, ++gc->nconect);
843 gc->conect[gc->nconect-1].ai = ai;
844 gc->conect[gc->nconect-1].aj = aj;
848 int read_pdbfile(FILE *in, char *title, int *model_nr,
849 t_atoms *atoms, rvec x[], int *ePBC, matrix box, gmx_bool bChange,
852 gmx_conect_t *gc = (gmx_conect_t *)conect;
855 gmx_bool bConnWarn = FALSE;
859 int natom, chainnum, nres_ter_prev = 0;
861 gmx_bool bStop = FALSE;
865 /* Only assume pbc when there is a CRYST1 entry */
873 open_symtab(&symtab);
879 while (!bStop && (fgets2(line, STRLEN, in) != NULL))
881 line_type = line2type(line);
887 natom = read_atom(&symtab, line, line_type, natom, atoms, x, chainnum, bChange);
893 read_anisou(line, natom, atoms);
898 read_cryst1(line, ePBC, box);
903 if (strlen(line) > 6)
906 /* skip HEADER or TITLE and spaces */
915 /* truncate after title */
929 if ((!strstr(line, ": ")) || (strstr(line+6, "MOLECULE:")))
931 if (!(c = strstr(line+6, "MOLECULE:")) )
935 /* skip 'MOLECULE:' and spaces */
944 /* truncate after title */
948 while ( (d[-1] == ';') && d > c)
977 sscanf(line, "%*s%d", model_nr);
987 gmx_conect_addline(gc, line);
991 fprintf(stderr, "WARNING: all CONECT records are ignored\n");
1001 free_symtab(&symtab);
1005 void get_pdb_coordnum(FILE *in, int *natoms)
1010 while (fgets2(line, STRLEN, in))
1012 if (strncmp(line, "ENDMDL", 6) == 0)
1016 if ((strncmp(line, "ATOM ", 6) == 0) || (strncmp(line, "HETATM", 6) == 0))
1023 void read_pdb_conf(const char *infile, char *title,
1024 t_atoms *atoms, rvec x[], int *ePBC, matrix box, gmx_bool bChange,
1029 in = gmx_fio_fopen(infile, "r");
1030 read_pdbfile(in, title, NULL, atoms, x, ePBC, box, bChange, conect);
1034 gmx_conect gmx_conect_generate(t_topology *top)
1039 /* Fill the conect records */
1040 gc = gmx_conect_init();
1042 for (f = 0; (f < F_NRE); f++)
1046 for (i = 0; (i < top->idef.il[f].nr); i += interaction_function[f].nratoms+1)
1048 gmx_conect_add(gc, top->idef.il[f].iatoms[i+1],
1049 top->idef.il[f].iatoms[i+2]);
1057 gmx_fprintf_pdb_atomline(FILE * fp,
1058 enum PDB_record record,
1059 int atom_seq_number,
1060 const char * atom_name,
1061 char alternate_location,
1062 const char * res_name,
1065 char res_insertion_code,
1071 const char * element)
1073 char tmp_atomname[6], tmp_resname[6];
1074 gmx_bool start_name_in_col13;
1077 if (record != epdbATOM && record != epdbHETATM)
1079 gmx_fatal(FARGS, "Can only print PDB atom lines as ATOM or HETATM records");
1082 /* Format atom name */
1083 if (atom_name != NULL)
1085 /* If the atom name is an element name with two chars, it should start already in column 13.
1086 * Otherwise it should start in column 14, unless the name length is 4 chars.
1088 if ( (element != NULL) && (strlen(element) >= 2) && (gmx_strncasecmp(atom_name, element, 2) == 0) )
1090 start_name_in_col13 = TRUE;
1094 start_name_in_col13 = (strlen(atom_name) >= 4);
1096 sprintf(tmp_atomname, start_name_in_col13 ? "" : " ");
1097 strncat(tmp_atomname, atom_name, 4);
1098 tmp_atomname[5] = '\0';
1102 tmp_atomname[0] = '\0';
1105 /* Format residue name */
1106 strncpy(tmp_resname, (res_name != NULL) ? res_name : "", 4);
1107 /* Make sure the string is terminated if strlen was > 4 */
1108 tmp_resname[4] = '\0';
1109 /* String is properly terminated, so now we can use strcat. By adding a
1110 * space we can write it right-justified, and if the original name was
1111 * three characters or less there will be a space added on the right side.
1113 strcat(tmp_resname, " ");
1115 /* Truncate integers so they fit */
1116 atom_seq_number = atom_seq_number % 100000;
1117 res_seq_number = res_seq_number % 10000;
1120 "%-6s%5d %-4.4s%c%4.4s%c%4d%c %8.3f%8.3f%8.3f%6.2f%6.2f %2s\n",
1132 (element != NULL) ? element : "");