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46 #include "gromacs/fileio/gmxfio.h"
47 #include "gromacs/legacyheaders/copyrite.h"
48 #include "gromacs/legacyheaders/typedefs.h"
49 #include "gromacs/legacyheaders/types/ifunc.h"
50 #include "gromacs/math/units.h"
51 #include "gromacs/math/vec.h"
52 #include "gromacs/pbcutil/pbc.h"
53 #include "gromacs/topology/atomprop.h"
54 #include "gromacs/topology/residuetypes.h"
55 #include "gromacs/topology/symtab.h"
56 #include "gromacs/topology/topology.h"
57 #include "gromacs/utility/cstringutil.h"
58 #include "gromacs/utility/fatalerror.h"
59 #include "gromacs/utility/futil.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 = std::strlen(name);
87 if (length > 3 && std::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 = std::strlen(name);
104 if (length > 3 && std::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*std::acos(cos_angle_no_table(box[YY], box[ZZ]));
138 if (norm2(box[XX])*norm2(box[ZZ]) != 0)
140 beta = RAD2DEG*std::acos(cos_angle_no_table(box[XX], box[ZZ]));
146 if (norm2(box[XX])*norm2(box[YY]) != 0)
148 gamma = RAD2DEG*std::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 = std::cos(alpha*DEG2RAD);
229 cosb = std::cos(beta*DEG2RAD);
237 cosg = std::cos(gamma*DEG2RAD);
238 sing = std::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] = std::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;
275 int chainnum, lastchainnum;
276 gmx_residuetype_t*rt;
277 const char *p_restype;
278 const char *p_lastrestype;
280 gmx_residuetype_init(&rt);
282 bromacs(pukestring, 99);
283 fprintf(out, "TITLE %s\n", (title && title[0]) ? title : pukestring);
284 if (box && ( norm2(box[XX]) || norm2(box[YY]) || norm2(box[ZZ]) ) )
286 gmx_write_pdb_box(out, ePBC, box);
290 /* Check whether any occupancies are set, in that case leave it as is,
291 * otherwise set them all to one
294 for (ii = 0; (ii < nindex) && bOccup; ii++)
297 bOccup = bOccup && (atoms->pdbinfo[i].occup == 0.0);
305 fprintf(out, "MODEL %8d\n", model_nr > 0 ? model_nr : 1);
310 for (ii = 0; ii < nindex; ii++)
313 resind = atoms->atom[i].resind;
314 chainnum = atoms->resinfo[resind].chainnum;
315 p_lastrestype = p_restype;
316 gmx_residuetype_get_type(rt, *atoms->resinfo[resind].name, &p_restype);
318 /* Add a TER record if we changed chain, and if either the previous or this chain is protein/DNA/RNA. */
319 if (bTerSepChains && ii > 0 && chainnum != lastchainnum)
321 /* Only add TER if the previous chain contained protein/DNA/RNA. */
322 if (gmx_residuetype_is_protein(rt, p_lastrestype) || gmx_residuetype_is_dna(rt, p_lastrestype) || gmx_residuetype_is_rna(rt, p_lastrestype))
324 fprintf(out, "TER\n");
326 lastchainnum = chainnum;
329 strncpy(resnm, *atoms->resinfo[resind].name, sizeof(resnm)-1);
330 resnm[sizeof(resnm)-1] = 0;
331 strncpy(nm, *atoms->atomname[i], sizeof(nm)-1);
332 nm[sizeof(nm)-1] = 0;
334 /* rename HG12 to 2HG1, etc. */
335 xlate_atomname_gmx2pdb(nm);
336 resnr = atoms->resinfo[resind].nr;
337 resic = atoms->resinfo[resind].ic;
344 ch = atoms->resinfo[resind].chainid;
353 resnr = resnr % 10000;
357 type = static_cast<enum PDB_record>(atoms->pdbinfo[i].type);
358 altloc = atoms->pdbinfo[i].altloc;
359 if (!isalnum(altloc))
363 occup = bOccup ? 1.0 : atoms->pdbinfo[i].occup;
364 bfac = atoms->pdbinfo[i].bfac;
374 gmx_fprintf_pdb_atomline(out,
383 10*x[i][XX], 10*x[i][YY], 10*x[i][ZZ],
386 atoms->atom[i].elem);
388 if (atoms->pdbinfo && atoms->pdbinfo[i].bAnisotropic)
390 fprintf(out, "ANISOU%5d %-4.4s%4.4s%c%4d%c %7d%7d%7d%7d%7d%7d\n",
391 (i+1)%100000, nm, resnm, ch, resnr,
392 (resic == '\0') ? ' ' : resic,
393 atoms->pdbinfo[i].uij[0], atoms->pdbinfo[i].uij[1],
394 atoms->pdbinfo[i].uij[2], atoms->pdbinfo[i].uij[3],
395 atoms->pdbinfo[i].uij[4], atoms->pdbinfo[i].uij[5]);
399 fprintf(out, "TER\n");
400 fprintf(out, "ENDMDL\n");
404 /* Write conect records */
405 for (i = 0; (i < gc->nconect); i++)
407 fprintf(out, "CONECT%5d%5d\n", gc->conect[i].ai+1, gc->conect[i].aj+1);
411 gmx_residuetype_destroy(rt);
414 void write_pdbfile(FILE *out, const char *title, t_atoms *atoms, rvec x[],
415 int ePBC, matrix box, char chainid, int model_nr, gmx_conect conect, gmx_bool bTerSepChains)
419 snew(index, atoms->nr);
420 for (i = 0; i < atoms->nr; i++)
424 write_pdbfile_indexed(out, title, atoms, x, ePBC, box, chainid, model_nr,
425 atoms->nr, index, conect, bTerSepChains);
429 int line2type(char *line)
434 for (k = 0; (k < 6); k++)
440 for (k = 0; (k < epdbNR); k++)
442 if (std::strncmp(type, pdbtp[k], strlen(pdbtp[k])) == 0)
451 static void read_anisou(char line[], int natom, t_atoms *atoms)
455 char anr[12], anm[12];
459 for (k = 0; (k < 5); k++, j++)
465 for (k = 0; (k < 4); k++, j++)
472 /* Strip off spaces */
475 /* Search backwards for number and name only */
476 atomnr = std::strtol(anr, NULL, 10);
477 for (i = natom-1; (i >= 0); i--)
479 if ((std::strcmp(anm, *(atoms->atomname[i])) == 0) &&
480 (atomnr == atoms->pdbinfo[i].atomnr))
487 fprintf(stderr, "Skipping ANISOU record (atom %s %d not found)\n",
492 if (sscanf(line+29, "%d%d%d%d%d%d",
493 &atoms->pdbinfo[i].uij[U11], &atoms->pdbinfo[i].uij[U22],
494 &atoms->pdbinfo[i].uij[U33], &atoms->pdbinfo[i].uij[U12],
495 &atoms->pdbinfo[i].uij[U13], &atoms->pdbinfo[i].uij[U23])
498 atoms->pdbinfo[i].bAnisotropic = TRUE;
502 fprintf(stderr, "Invalid ANISOU record for atom %d\n", i);
503 atoms->pdbinfo[i].bAnisotropic = FALSE;
508 void get_pdb_atomnumber(t_atoms *atoms, gmx_atomprop_t aps)
510 int i, atomnumber, len;
512 char anm[6], anm_copy[6], *ptr;
518 gmx_incons("Trying to deduce atomnumbers when no pdb information is present");
520 for (i = 0; (i < atoms->nr); i++)
522 std::strcpy(anm, atoms->pdbinfo[i].atomnm);
523 std::strcpy(anm_copy, atoms->pdbinfo[i].atomnm);
526 if ((anm[0] != ' ') && ((len <= 2) || ((len > 2) && !std::isdigit(anm[2]))))
529 if (gmx_atomprop_query(aps, epropElement, "???", anm_copy, &eval))
531 atomnumber = gmx_nint(eval);
536 if (gmx_atomprop_query(aps, epropElement, "???", anm_copy, &eval))
538 atomnumber = gmx_nint(eval);
542 if (atomnumber == NOTSET)
545 while ((k < std::strlen(anm)) && (std::isspace(anm[k]) || std::isdigit(anm[k])))
549 anm_copy[0] = anm[k];
551 if (gmx_atomprop_query(aps, epropElement, "???", anm_copy, &eval))
553 atomnumber = gmx_nint(eval);
556 atoms->atom[i].atomnumber = atomnumber;
557 ptr = gmx_atomprop_element(aps, atomnumber);
558 std::strncpy(atoms->atom[i].elem, ptr == NULL ? "" : ptr, 4);
561 fprintf(debug, "Atomnumber for atom '%s' is %d\n", anm, atomnumber);
566 static int read_atom(t_symtab *symtab,
567 char line[], int type, int natom,
568 t_atoms *atoms, rvec x[], int chainnum, gmx_bool bChange)
573 char anr[12], anm[12], anm_copy[12], altloc, resnm[12], rnr[12], elem[3];
574 char xc[12], yc[12], zc[12], occup[12], bfac[12];
577 int resnr, atomnumber;
579 if (natom >= atoms->nr)
581 gmx_fatal(FARGS, "\nFound more atoms (%d) in pdb file than expected (%d)",
587 for (k = 0; (k < 5); k++, j++)
594 for (k = 0; (k < 4); k++, j++)
599 std::strcpy(anm_copy, anm);
605 for (k = 0; (k < 4); k++, j++)
615 for (k = 0; (k < 4); k++, j++)
621 resnr = std::strtol(rnr, NULL, 10);
625 /* X,Y,Z Coordinate */
626 for (k = 0; (k < 8); k++, j++)
631 for (k = 0; (k < 8); k++, j++)
636 for (k = 0; (k < 8); k++, j++)
643 for (k = 0; (k < 6); k++, j++)
650 for (k = 0; (k < 7); k++, j++)
660 for (k = 0; (k < 2); k++, j++)
669 atomn = &(atoms->atom[natom]);
671 atoms->resinfo[atoms->atom[natom-1].resind].nr != resnr ||
672 atoms->resinfo[atoms->atom[natom-1].resind].ic != resic ||
673 (strcmp(*atoms->resinfo[atoms->atom[natom-1].resind].name, resnm) != 0))
681 atomn->resind = atoms->atom[natom-1].resind + 1;
683 atoms->nres = atomn->resind + 1;
684 t_atoms_set_resinfo(atoms, natom, symtab, resnm, resnr, resic, chainnum, chainid);
688 atomn->resind = atoms->atom[natom-1].resind;
692 xlate_atomname_pdb2gmx(anm);
694 atoms->atomname[natom] = put_symtab(symtab, anm);
697 atomn->atomnumber = atomnumber;
698 strncpy(atomn->elem, elem, 4);
700 x[natom][XX] = strtod(xc, NULL)*0.1;
701 x[natom][YY] = strtod(yc, NULL)*0.1;
702 x[natom][ZZ] = strtod(zc, NULL)*0.1;
705 atoms->pdbinfo[natom].type = type;
706 atoms->pdbinfo[natom].atomnr = strtol(anr, NULL, 10);
707 atoms->pdbinfo[natom].altloc = altloc;
708 strcpy(atoms->pdbinfo[natom].atomnm, anm_copy);
709 atoms->pdbinfo[natom].bfac = strtod(bfac, NULL);
710 atoms->pdbinfo[natom].occup = strtod(occup, NULL);
717 gmx_bool is_hydrogen(const char *nm)
721 std::strcpy(buf, nm);
728 else if ((std::isdigit(buf[0])) && (buf[1] == 'H'))
735 gmx_bool is_dummymass(const char *nm)
739 std::strcpy(buf, nm);
742 if ((buf[0] == 'M') && std::isdigit(buf[strlen(buf)-1]))
750 static void gmx_conect_addline(gmx_conect_t *con, char *line)
753 char format[32], form2[32];
755 sprintf(form2, "%%*s");
756 sprintf(format, "%s%%d", form2);
757 if (sscanf(line, format, &ai) == 1)
761 std::strcat(form2, "%*s");
762 sprintf(format, "%s%%d", form2);
763 n = sscanf(line, format, &aj);
766 srenew(con->conect, ++con->nconect);
767 con->conect[con->nconect-1].ai = ai-1;
768 con->conect[con->nconect-1].aj = aj-1;
775 void gmx_conect_dump(FILE *fp, gmx_conect conect)
777 gmx_conect_t *gc = (gmx_conect_t *)conect;
780 for (i = 0; (i < gc->nconect); i++)
782 fprintf(fp, "%6s%5d%5d\n", "CONECT",
783 gc->conect[i].ai+1, gc->conect[i].aj+1);
787 gmx_conect gmx_conect_init()
796 void gmx_conect_done(gmx_conect conect)
798 gmx_conect_t *gc = conect;
803 gmx_bool gmx_conect_exist(gmx_conect conect, int ai, int aj)
805 gmx_conect_t *gc = conect;
811 for (i = 0; (i < gc->nconect); i++)
813 if (((gc->conect[i].ai == ai) &&
814 (gc->conect[i].aj == aj)) ||
815 ((gc->conect[i].aj == ai) &&
816 (gc->conect[i].ai == aj)))
824 void gmx_conect_add(gmx_conect conect, int ai, int aj)
826 gmx_conect_t *gc = (gmx_conect_t *)conect;
831 if (!gmx_conect_exist(conect, ai, aj))
833 srenew(gc->conect, ++gc->nconect);
834 gc->conect[gc->nconect-1].ai = ai;
835 gc->conect[gc->nconect-1].aj = aj;
839 int read_pdbfile(FILE *in, char *title, int *model_nr,
840 t_atoms *atoms, rvec x[], int *ePBC, matrix box, gmx_bool bChange,
843 gmx_conect_t *gc = conect;
846 gmx_bool bConnWarn = FALSE;
851 gmx_bool bStop = FALSE;
855 /* Only assume pbc when there is a CRYST1 entry */
863 open_symtab(&symtab);
869 while (!bStop && (fgets2(line, STRLEN, in) != NULL))
871 line_type = line2type(line);
877 natom = read_atom(&symtab, line, line_type, natom, atoms, x, chainnum, bChange);
883 read_anisou(line, natom, atoms);
888 read_cryst1(line, ePBC, box);
893 if (std::strlen(line) > 6)
896 /* skip HEADER or TITLE and spaces */
905 /* truncate after title */
906 d = std::strstr(c, " ");
911 if (std::strlen(c) > 0)
913 std::strcpy(title, c);
919 if ((!std::strstr(line, ": ")) || (std::strstr(line+6, "MOLECULE:")))
921 if (!(c = std::strstr(line+6, "MOLECULE:")) )
925 /* skip 'MOLECULE:' and spaces */
934 /* truncate after title */
938 while ( (d[-1] == ';') && d > c)
948 std::strcat(title, "; ");
949 std::strcat(title, c);
953 std::strcpy(title, c);
967 sscanf(line, "%*s%d", model_nr);
977 gmx_conect_addline(gc, line);
981 fprintf(stderr, "WARNING: all CONECT records are ignored\n");
991 free_symtab(&symtab);
995 void get_pdb_coordnum(FILE *in, int *natoms)
1000 while (fgets2(line, STRLEN, in))
1002 if (std::strncmp(line, "ENDMDL", 6) == 0)
1006 if ((std::strncmp(line, "ATOM ", 6) == 0) || (std::strncmp(line, "HETATM", 6) == 0))
1013 void read_pdb_conf(const char *infile, char *title,
1014 t_atoms *atoms, rvec x[], int *ePBC, matrix box, gmx_bool bChange,
1019 in = gmx_fio_fopen(infile, "r");
1020 read_pdbfile(in, title, NULL, atoms, x, ePBC, box, bChange, conect);
1024 gmx_conect gmx_conect_generate(t_topology *top)
1029 /* Fill the conect records */
1030 gc = gmx_conect_init();
1032 for (f = 0; (f < F_NRE); f++)
1036 for (i = 0; (i < top->idef.il[f].nr); i += interaction_function[f].nratoms+1)
1038 gmx_conect_add(gc, top->idef.il[f].iatoms[i+1],
1039 top->idef.il[f].iatoms[i+2]);
1047 gmx_fprintf_pdb_atomline(FILE * fp,
1048 enum PDB_record record,
1049 int atom_seq_number,
1050 const char * atom_name,
1051 char alternate_location,
1052 const char * res_name,
1055 char res_insertion_code,
1061 const char * element)
1063 char tmp_atomname[6], tmp_resname[6];
1064 gmx_bool start_name_in_col13;
1067 if (record != epdbATOM && record != epdbHETATM)
1069 gmx_fatal(FARGS, "Can only print PDB atom lines as ATOM or HETATM records");
1072 /* Format atom name */
1073 if (atom_name != NULL)
1075 /* If the atom name is an element name with two chars, it should start already in column 13.
1076 * Otherwise it should start in column 14, unless the name length is 4 chars.
1078 if ( (element != NULL) && (std::strlen(element) >= 2) && (gmx_strncasecmp(atom_name, element, 2) == 0) )
1080 start_name_in_col13 = TRUE;
1084 start_name_in_col13 = (std::strlen(atom_name) >= 4);
1086 sprintf(tmp_atomname, start_name_in_col13 ? "" : " ");
1087 std::strncat(tmp_atomname, atom_name, 4);
1088 tmp_atomname[5] = '\0';
1092 tmp_atomname[0] = '\0';
1095 /* Format residue name */
1096 std::strncpy(tmp_resname, (res_name != NULL) ? res_name : "", 4);
1097 /* Make sure the string is terminated if strlen was > 4 */
1098 tmp_resname[4] = '\0';
1099 /* String is properly terminated, so now we can use strcat. By adding a
1100 * space we can write it right-justified, and if the original name was
1101 * three characters or less there will be a space added on the right side.
1103 std::strcat(tmp_resname, " ");
1105 /* Truncate integers so they fit */
1106 atom_seq_number = atom_seq_number % 100000;
1107 res_seq_number = res_seq_number % 10000;
1110 "%-6s%5d %-4.4s%c%4.4s%c%4d%c %8.3f%8.3f%8.3f%6.2f%6.2f %2s\n",
1122 (element != NULL) ? element : "");