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45 #include "gromacs/legacyheaders/copyrite.h"
46 #include "gromacs/legacyheaders/types/ifunc.h"
47 #include "gromacs/legacyheaders/typedefs.h"
48 #include "gromacs/utility/futil.h"
50 #include "gromacs/fileio/gmxfio.h"
51 #include "gromacs/math/units.h"
52 #include "gromacs/math/vec.h"
53 #include "gromacs/pbcutil/pbc.h"
54 #include "gromacs/topology/atomprop.h"
55 #include "gromacs/topology/residuetypes.h"
56 #include "gromacs/topology/symtab.h"
57 #include "gromacs/topology/topology.h"
58 #include "gromacs/utility/cstringutil.h"
59 #include "gromacs/utility/fatalerror.h"
60 #include "gromacs/utility/smalloc.h"
66 typedef struct gmx_conect_t {
69 gmx_conection_t *conect;
72 static const char *pdbtp[epdbNR] = {
73 "ATOM ", "HETATM", "ANISOU", "CRYST1",
74 "COMPND", "MODEL", "ENDMDL", "TER", "HEADER", "TITLE", "REMARK",
79 #define REMARK_SIM_BOX "REMARK THIS IS A SIMULATION BOX"
81 static void xlate_atomname_pdb2gmx(char *name)
86 length = strlen(name);
87 if (length > 3 && isdigit(name[0]))
90 for (i = 1; i < length; i++)
94 name[length-1] = temp;
98 static void xlate_atomname_gmx2pdb(char *name)
103 length = strlen(name);
104 if (length > 3 && isdigit(name[length-1]))
106 temp = name[length-1];
107 for (i = length-1; i > 0; --i)
116 void gmx_write_pdb_box(FILE *out, int ePBC, matrix box)
118 real alpha, beta, gamma;
122 ePBC = guess_ePBC(box);
125 if (ePBC == epbcNONE)
130 if (norm2(box[YY])*norm2(box[ZZ]) != 0)
132 alpha = RAD2DEG*acos(cos_angle_no_table(box[YY], box[ZZ]));
138 if (norm2(box[XX])*norm2(box[ZZ]) != 0)
140 beta = RAD2DEG*acos(cos_angle_no_table(box[XX], box[ZZ]));
146 if (norm2(box[XX])*norm2(box[YY]) != 0)
148 gamma = RAD2DEG*acos(cos_angle_no_table(box[XX], box[YY]));
154 fprintf(out, "REMARK THIS IS A SIMULATION BOX\n");
155 if (ePBC != epbcSCREW)
157 fprintf(out, "CRYST1%9.3f%9.3f%9.3f%7.2f%7.2f%7.2f %-11s%4d\n",
158 10*norm(box[XX]), 10*norm(box[YY]), 10*norm(box[ZZ]),
159 alpha, beta, gamma, "P 1", 1);
163 /* Double the a-vector length and write the correct space group */
164 fprintf(out, "CRYST1%9.3f%9.3f%9.3f%7.2f%7.2f%7.2f %-11s%4d\n",
165 20*norm(box[XX]), 10*norm(box[YY]), 10*norm(box[ZZ]),
166 alpha, beta, gamma, "P 21 1 1", 1);
171 static void read_cryst1(char *line, int *ePBC, matrix box)
174 char sa[12], sb[12], sc[12], sg[SG_SIZE+1], ident;
175 double fa, fb, fc, alpha, beta, gamma, cosa, cosb, cosg, sing;
176 int syma, symb, symc;
179 sscanf(line, "%*s%s%s%s%lf%lf%lf", sa, sb, sc, &alpha, &beta, &gamma);
182 if (strlen(line) >= 55)
184 strncpy(sg, line+55, SG_SIZE);
190 sscanf(sg, "%c %d %d %d", &ident, &syma, &symb, &symc);
191 if (ident == 'P' && syma == 1 && symb <= 1 && symc <= 1)
193 fc = strtod(sc, NULL)*0.1;
194 ePBC_file = (fc > 0 ? epbcXYZ : epbcXY);
196 if (ident == 'P' && syma == 21 && symb == 1 && symc == 1)
198 ePBC_file = epbcSCREW;
208 fa = strtod(sa, NULL)*0.1;
209 fb = strtod(sb, NULL)*0.1;
210 fc = strtod(sc, NULL)*0.1;
211 if (ePBC_file == epbcSCREW)
217 if ((alpha != 90.0) || (beta != 90.0) || (gamma != 90.0))
221 cosa = cos(alpha*DEG2RAD);
229 cosb = cos(beta*DEG2RAD);
237 cosg = cos(gamma*DEG2RAD);
238 sing = sin(gamma*DEG2RAD);
245 box[YY][XX] = fb*cosg;
246 box[YY][YY] = fb*sing;
247 box[ZZ][XX] = fc*cosb;
248 box[ZZ][YY] = fc*(cosa - cosb*cosg)/sing;
249 box[ZZ][ZZ] = sqrt(fc*fc
250 - box[ZZ][XX]*box[ZZ][XX] - box[ZZ][YY]*box[ZZ][YY]);
260 void write_pdbfile_indexed(FILE *out, const char *title,
261 t_atoms *atoms, rvec x[],
262 int ePBC, matrix box, char chainid,
263 int model_nr, atom_id nindex, const atom_id index[],
264 gmx_conect conect, gmx_bool bTerSepChains)
266 gmx_conect_t *gc = (gmx_conect_t *)conect;
267 char resnm[6], nm[6], pukestring[100];
270 enum PDB_record type;
271 unsigned char resic, ch;
276 int chainnum, lastchainnum;
277 int lastresind, lastchainresind;
278 gmx_residuetype_t*rt;
279 const char *p_restype;
280 const char *p_lastrestype;
282 gmx_residuetype_init(&rt);
284 bromacs(pukestring, 99);
285 fprintf(out, "TITLE %s\n", (title && title[0]) ? title : pukestring);
286 if (box && ( norm2(box[XX]) || norm2(box[YY]) || norm2(box[ZZ]) ) )
288 gmx_write_pdb_box(out, ePBC, box);
292 /* Check whether any occupancies are set, in that case leave it as is,
293 * otherwise set them all to one
296 for (ii = 0; (ii < nindex) && bOccup; ii++)
299 bOccup = bOccup && (atoms->pdbinfo[i].occup == 0.0);
307 fprintf(out, "MODEL %8d\n", model_nr > 0 ? model_nr : 1);
309 lastchainresind = -1;
314 for (ii = 0; ii < nindex; ii++)
318 resind = atoms->atom[i].resind;
319 chainnum = atoms->resinfo[resind].chainnum;
320 p_lastrestype = p_restype;
321 gmx_residuetype_get_type(rt, *atoms->resinfo[resind].name, &p_restype);
323 /* Add a TER record if we changed chain, and if either the previous or this chain is protein/DNA/RNA. */
324 if (bTerSepChains && ii > 0 && chainnum != lastchainnum)
326 /* Only add TER if the previous chain contained protein/DNA/RNA. */
327 if (gmx_residuetype_is_protein(rt, p_lastrestype) || gmx_residuetype_is_dna(rt, p_lastrestype) || gmx_residuetype_is_rna(rt, p_lastrestype))
329 fprintf(out, "TER\n");
331 lastchainnum = chainnum;
332 lastchainresind = lastresind;
335 strncpy(resnm, *atoms->resinfo[resind].name, sizeof(resnm)-1);
336 resnm[sizeof(resnm)-1] = 0;
337 strncpy(nm, *atoms->atomname[i], sizeof(nm)-1);
338 nm[sizeof(nm)-1] = 0;
340 /* rename HG12 to 2HG1, etc. */
341 xlate_atomname_gmx2pdb(nm);
342 resnr = atoms->resinfo[resind].nr;
343 resic = atoms->resinfo[resind].ic;
350 ch = atoms->resinfo[resind].chainid;
359 resnr = resnr % 10000;
363 type = (enum PDB_record)(atoms->pdbinfo[i].type);
364 altloc = atoms->pdbinfo[i].altloc;
365 if (!isalnum(altloc))
369 occup = bOccup ? 1.0 : atoms->pdbinfo[i].occup;
370 bfac = atoms->pdbinfo[i].bfac;
380 gmx_fprintf_pdb_atomline(out,
389 10*x[i][XX], 10*x[i][YY], 10*x[i][ZZ],
392 atoms->atom[i].elem);
394 if (atoms->pdbinfo && atoms->pdbinfo[i].bAnisotropic)
396 fprintf(out, "ANISOU%5u %-4.4s%4.4s%c%4d%c %7d%7d%7d%7d%7d%7d\n",
397 (i+1)%100000, nm, resnm, ch, resnr,
398 (resic == '\0') ? ' ' : resic,
399 atoms->pdbinfo[i].uij[0], atoms->pdbinfo[i].uij[1],
400 atoms->pdbinfo[i].uij[2], atoms->pdbinfo[i].uij[3],
401 atoms->pdbinfo[i].uij[4], atoms->pdbinfo[i].uij[5]);
405 fprintf(out, "TER\n");
406 fprintf(out, "ENDMDL\n");
410 /* Write conect records */
411 for (i = 0; (i < gc->nconect); i++)
413 fprintf(out, "CONECT%5d%5d\n", gc->conect[i].ai+1, gc->conect[i].aj+1);
417 gmx_residuetype_destroy(rt);
420 void write_pdbfile(FILE *out, const char *title, t_atoms *atoms, rvec x[],
421 int ePBC, matrix box, char chainid, int model_nr, gmx_conect conect, gmx_bool bTerSepChains)
425 snew(index, atoms->nr);
426 for (i = 0; i < atoms->nr; i++)
430 write_pdbfile_indexed(out, title, atoms, x, ePBC, box, chainid, model_nr,
431 atoms->nr, index, conect, bTerSepChains);
435 int line2type(char *line)
440 for (k = 0; (k < 6); k++)
446 for (k = 0; (k < epdbNR); k++)
448 if (strncmp(type, pdbtp[k], strlen(pdbtp[k])) == 0)
457 static void read_anisou(char line[], int natom, t_atoms *atoms)
461 char anr[12], anm[12];
465 for (k = 0; (k < 5); k++, j++)
471 for (k = 0; (k < 4); k++, j++)
478 /* Strip off spaces */
481 /* Search backwards for number and name only */
482 atomnr = strtol(anr, NULL, 10);
483 for (i = natom-1; (i >= 0); i--)
485 if ((strcmp(anm, *(atoms->atomname[i])) == 0) &&
486 (atomnr == atoms->pdbinfo[i].atomnr))
493 fprintf(stderr, "Skipping ANISOU record (atom %s %d not found)\n",
498 if (sscanf(line+29, "%d%d%d%d%d%d",
499 &atoms->pdbinfo[i].uij[U11], &atoms->pdbinfo[i].uij[U22],
500 &atoms->pdbinfo[i].uij[U33], &atoms->pdbinfo[i].uij[U12],
501 &atoms->pdbinfo[i].uij[U13], &atoms->pdbinfo[i].uij[U23])
504 atoms->pdbinfo[i].bAnisotropic = TRUE;
508 fprintf(stderr, "Invalid ANISOU record for atom %d\n", i);
509 atoms->pdbinfo[i].bAnisotropic = FALSE;
514 void get_pdb_atomnumber(t_atoms *atoms, gmx_atomprop_t aps)
516 int i, atomnumber, len;
518 char anm[6], anm_copy[6], *ptr;
524 gmx_incons("Trying to deduce atomnumbers when no pdb information is present");
526 for (i = 0; (i < atoms->nr); i++)
528 strcpy(anm, atoms->pdbinfo[i].atomnm);
529 strcpy(anm_copy, atoms->pdbinfo[i].atomnm);
532 if ((anm[0] != ' ') && ((len <= 2) || ((len > 2) && !isdigit(anm[2]))))
535 if (gmx_atomprop_query(aps, epropElement, "???", anm_copy, &eval))
537 atomnumber = gmx_nint(eval);
542 if (gmx_atomprop_query(aps, epropElement, "???", anm_copy, &eval))
544 atomnumber = gmx_nint(eval);
548 if (atomnumber == NOTSET)
551 while ((k < strlen(anm)) && (isspace(anm[k]) || isdigit(anm[k])))
555 anm_copy[0] = anm[k];
557 if (gmx_atomprop_query(aps, epropElement, "???", anm_copy, &eval))
559 atomnumber = gmx_nint(eval);
562 atoms->atom[i].atomnumber = atomnumber;
563 ptr = gmx_atomprop_element(aps, atomnumber);
564 strncpy(atoms->atom[i].elem, ptr == NULL ? "" : ptr, 4);
567 fprintf(debug, "Atomnumber for atom '%s' is %d\n", anm, atomnumber);
572 static int read_atom(t_symtab *symtab,
573 char line[], int type, int natom,
574 t_atoms *atoms, rvec x[], int chainnum, gmx_bool bChange)
579 char anr[12], anm[12], anm_copy[12], altloc, resnm[12], rnr[12], elem[3];
580 char xc[12], yc[12], zc[12], occup[12], bfac[12];
583 int resnr, atomnumber;
585 if (natom >= atoms->nr)
587 gmx_fatal(FARGS, "\nFound more atoms (%d) in pdb file than expected (%d)",
593 for (k = 0; (k < 5); k++, j++)
600 for (k = 0; (k < 4); k++, j++)
605 strcpy(anm_copy, anm);
611 for (k = 0; (k < 4); k++, j++)
621 for (k = 0; (k < 4); k++, j++)
627 resnr = strtol(rnr, NULL, 10);
631 /* X,Y,Z Coordinate */
632 for (k = 0; (k < 8); k++, j++)
637 for (k = 0; (k < 8); k++, j++)
642 for (k = 0; (k < 8); k++, j++)
649 for (k = 0; (k < 6); k++, j++)
656 for (k = 0; (k < 7); k++, j++)
666 for (k = 0; (k < 2); k++, j++)
675 atomn = &(atoms->atom[natom]);
677 atoms->resinfo[atoms->atom[natom-1].resind].nr != resnr ||
678 atoms->resinfo[atoms->atom[natom-1].resind].ic != resic ||
679 (strcmp(*atoms->resinfo[atoms->atom[natom-1].resind].name, resnm) != 0))
687 atomn->resind = atoms->atom[natom-1].resind + 1;
689 atoms->nres = atomn->resind + 1;
690 t_atoms_set_resinfo(atoms, natom, symtab, resnm, resnr, resic, chainnum, chainid);
694 atomn->resind = atoms->atom[natom-1].resind;
698 xlate_atomname_pdb2gmx(anm);
700 atoms->atomname[natom] = put_symtab(symtab, anm);
703 atomn->atomnumber = atomnumber;
704 strncpy(atomn->elem, elem, 4);
706 x[natom][XX] = strtod(xc, NULL)*0.1;
707 x[natom][YY] = strtod(yc, NULL)*0.1;
708 x[natom][ZZ] = strtod(zc, NULL)*0.1;
711 atoms->pdbinfo[natom].type = type;
712 atoms->pdbinfo[natom].atomnr = strtol(anr, NULL, 10);
713 atoms->pdbinfo[natom].altloc = altloc;
714 strcpy(atoms->pdbinfo[natom].atomnm, anm_copy);
715 atoms->pdbinfo[natom].bfac = strtod(bfac, NULL);
716 atoms->pdbinfo[natom].occup = strtod(occup, NULL);
723 gmx_bool is_hydrogen(const char *nm)
734 else if ((isdigit(buf[0])) && (buf[1] == 'H'))
741 gmx_bool is_dummymass(const char *nm)
748 if ((buf[0] == 'M') && isdigit(buf[strlen(buf)-1]))
756 static void gmx_conect_addline(gmx_conect_t *con, char *line)
759 char format[32], form2[32];
761 sprintf(form2, "%%*s");
762 sprintf(format, "%s%%d", form2);
763 if (sscanf(line, format, &ai) == 1)
767 strcat(form2, "%*s");
768 sprintf(format, "%s%%d", form2);
769 n = sscanf(line, format, &aj);
772 srenew(con->conect, ++con->nconect);
773 con->conect[con->nconect-1].ai = ai-1;
774 con->conect[con->nconect-1].aj = aj-1;
781 void gmx_conect_dump(FILE *fp, gmx_conect conect)
783 gmx_conect_t *gc = (gmx_conect_t *)conect;
786 for (i = 0; (i < gc->nconect); i++)
788 fprintf(fp, "%6s%5d%5d\n", "CONECT",
789 gc->conect[i].ai+1, gc->conect[i].aj+1);
793 gmx_conect gmx_conect_init()
799 return (gmx_conect) gc;
802 void gmx_conect_done(gmx_conect conect)
804 gmx_conect_t *gc = (gmx_conect_t *)conect;
809 gmx_bool gmx_conect_exist(gmx_conect conect, int ai, int aj)
811 gmx_conect_t *gc = (gmx_conect_t *)conect;
817 for (i = 0; (i < gc->nconect); i++)
819 if (((gc->conect[i].ai == ai) &&
820 (gc->conect[i].aj == aj)) ||
821 ((gc->conect[i].aj == ai) &&
822 (gc->conect[i].ai == aj)))
830 void gmx_conect_add(gmx_conect conect, int ai, int aj)
832 gmx_conect_t *gc = (gmx_conect_t *)conect;
838 if (!gmx_conect_exist(conect, ai, aj))
840 srenew(gc->conect, ++gc->nconect);
841 gc->conect[gc->nconect-1].ai = ai;
842 gc->conect[gc->nconect-1].aj = aj;
846 int read_pdbfile(FILE *in, char *title, int *model_nr,
847 t_atoms *atoms, rvec x[], int *ePBC, matrix box, gmx_bool bChange,
850 gmx_conect_t *gc = (gmx_conect_t *)conect;
853 gmx_bool bConnWarn = FALSE;
857 int natom, chainnum, nres_ter_prev = 0;
859 gmx_bool bStop = FALSE;
863 /* Only assume pbc when there is a CRYST1 entry */
871 open_symtab(&symtab);
877 while (!bStop && (fgets2(line, STRLEN, in) != NULL))
879 line_type = line2type(line);
885 natom = read_atom(&symtab, line, line_type, natom, atoms, x, chainnum, bChange);
891 read_anisou(line, natom, atoms);
896 read_cryst1(line, ePBC, box);
901 if (strlen(line) > 6)
904 /* skip HEADER or TITLE and spaces */
913 /* truncate after title */
927 if ((!strstr(line, ": ")) || (strstr(line+6, "MOLECULE:")))
929 if (!(c = strstr(line+6, "MOLECULE:")) )
933 /* skip 'MOLECULE:' and spaces */
942 /* truncate after title */
946 while ( (d[-1] == ';') && d > c)
975 sscanf(line, "%*s%d", model_nr);
985 gmx_conect_addline(gc, line);
989 fprintf(stderr, "WARNING: all CONECT records are ignored\n");
999 free_symtab(&symtab);
1003 void get_pdb_coordnum(FILE *in, int *natoms)
1008 while (fgets2(line, STRLEN, in))
1010 if (strncmp(line, "ENDMDL", 6) == 0)
1014 if ((strncmp(line, "ATOM ", 6) == 0) || (strncmp(line, "HETATM", 6) == 0))
1021 void read_pdb_conf(const char *infile, char *title,
1022 t_atoms *atoms, rvec x[], int *ePBC, matrix box, gmx_bool bChange,
1027 in = gmx_fio_fopen(infile, "r");
1028 read_pdbfile(in, title, NULL, atoms, x, ePBC, box, bChange, conect);
1032 gmx_conect gmx_conect_generate(t_topology *top)
1037 /* Fill the conect records */
1038 gc = gmx_conect_init();
1040 for (f = 0; (f < F_NRE); f++)
1044 for (i = 0; (i < top->idef.il[f].nr); i += interaction_function[f].nratoms+1)
1046 gmx_conect_add(gc, top->idef.il[f].iatoms[i+1],
1047 top->idef.il[f].iatoms[i+2]);
1055 gmx_fprintf_pdb_atomline(FILE * fp,
1056 enum PDB_record record,
1057 int atom_seq_number,
1058 const char * atom_name,
1059 char alternate_location,
1060 const char * res_name,
1063 char res_insertion_code,
1069 const char * element)
1071 char tmp_atomname[6], tmp_resname[6];
1072 gmx_bool start_name_in_col13;
1075 if (record != epdbATOM && record != epdbHETATM)
1077 gmx_fatal(FARGS, "Can only print PDB atom lines as ATOM or HETATM records");
1080 /* Format atom name */
1081 if (atom_name != NULL)
1083 /* If the atom name is an element name with two chars, it should start already in column 13.
1084 * Otherwise it should start in column 14, unless the name length is 4 chars.
1086 if ( (element != NULL) && (strlen(element) >= 2) && (gmx_strncasecmp(atom_name, element, 2) == 0) )
1088 start_name_in_col13 = TRUE;
1092 start_name_in_col13 = (strlen(atom_name) >= 4);
1094 sprintf(tmp_atomname, start_name_in_col13 ? "" : " ");
1095 strncat(tmp_atomname, atom_name, 4);
1096 tmp_atomname[5] = '\0';
1100 tmp_atomname[0] = '\0';
1103 /* Format residue name */
1104 strncpy(tmp_resname, (res_name != NULL) ? res_name : "", 4);
1105 /* Make sure the string is terminated if strlen was > 4 */
1106 tmp_resname[4] = '\0';
1107 /* String is properly terminated, so now we can use strcat. By adding a
1108 * space we can write it right-justified, and if the original name was
1109 * three characters or less there will be a space added on the right side.
1111 strcat(tmp_resname, " ");
1113 /* Truncate integers so they fit */
1114 atom_seq_number = atom_seq_number % 100000;
1115 res_seq_number = res_seq_number % 10000;
1118 "%-6s%5d %-4.4s%c%4.4s%c%4d%c %8.3f%8.3f%8.3f%6.2f%6.2f %2s\n",
1130 (element != NULL) ? element : "");