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58 #include "gmx_fatal.h"
63 #include "mtop_util.h"
68 static int read_g96_pos(char line[], t_symtab *symtab,
69 FILE *fp, const char *infile,
74 int nwanted, natoms, atnr, resnr = 0, oldres, newres, shift;
75 char anm[STRLEN], resnm[STRLEN];
96 oldres = -666; /* Unlikely number for the first residue! */
98 while (!bEnd && fgets2(line, STRLEN, fp))
100 bEnd = (strncmp(line, "END", 3) == 0);
101 if (!bEnd && (line[0] != '#'))
103 if (sscanf(line+shift, "%15lf%15lf%15lf", &db1, &db2, &db3) != 3)
105 gmx_fatal(FARGS, "Did not find 3 coordinates for atom %d in %s\n",
108 if ((nwanted != -1) && (natoms >= nwanted))
111 "Found more coordinates (%d) in %s than expected %d\n",
112 natoms, infile, nwanted);
117 (sscanf(line, "%5d%c%5s%c%5s%7d", &resnr, &c1, resnm, &c2, anm, &atnr)
127 strncpy(resnm, "???", sizeof(resnm)-1);
129 strncpy(anm, "???", sizeof(anm)-1);
131 atoms->atomname[natoms] = put_symtab(symtab, anm);
136 if (newres >= atoms->nr)
138 gmx_fatal(FARGS, "More residues than atoms in %s (natoms = %d)",
141 atoms->atom[natoms].resind = newres;
142 if (newres+1 > atoms->nres)
144 atoms->nres = newres+1;
146 t_atoms_set_resinfo(atoms, natoms, symtab, resnm, resnr, ' ', 0, ' ');
150 atoms->atom[natoms].resind = newres;
155 fr->x[natoms][0] = db1;
156 fr->x[natoms][1] = db2;
157 fr->x[natoms][2] = db3;
162 if ((nwanted != -1) && natoms != nwanted)
165 "Warning: found less coordinates (%d) in %s than expected %d\n",
166 natoms, infile, nwanted);
175 static int read_g96_vel(char line[], FILE *fp, const char *infile,
179 int nwanted, natoms = -1, shift;
180 double db1, db2, db3;
182 nwanted = fr->natoms;
186 if (strcmp(line, "VELOCITYRED") == 0)
196 while (!bEnd && fgets2(line, STRLEN, fp))
198 bEnd = (strncmp(line, "END", 3) == 0);
199 if (!bEnd && (line[0] != '#'))
201 if (sscanf(line+shift, "%15lf%15lf%15lf", &db1, &db2, &db3) != 3)
203 gmx_fatal(FARGS, "Did not find 3 velocities for atom %d in %s",
206 if ((nwanted != -1) && (natoms >= nwanted))
208 gmx_fatal(FARGS, "Found more velocities (%d) in %s than expected %d\n",
209 natoms, infile, nwanted);
213 fr->v[natoms][0] = db1;
214 fr->v[natoms][1] = db2;
215 fr->v[natoms][2] = db3;
220 if ((nwanted != -1) && (natoms != nwanted))
223 "Warning: found less velocities (%d) in %s than expected %d\n",
224 natoms, infile, nwanted);
231 int read_g96_conf(FILE *fp, const char *infile, t_trxframe *fr, char *line)
233 t_symtab *symtab = NULL;
234 gmx_bool bAtStart, bTime, bAtoms, bPos, bVel, bBox, bEnd, bFinished;
236 double db1, db2, db3, db4, db5, db6, db7, db8, db9;
238 bAtStart = (ftell(fp) == 0);
240 clear_trxframe(fr, FALSE);
252 while (!fr->bTitle && fgets2(line, STRLEN, fp))
254 fr->bTitle = (strcmp(line, "TITLE") == 0);
256 if (fr->title == NULL)
258 fgets2(line, STRLEN, fp);
259 fr->title = strdup(line);
262 while (!bEnd && fgets2(line, STRLEN, fp))
264 bEnd = (strcmp(line, "END") == 0);
266 fgets2(line, STRLEN, fp);
269 /* Do not get a line if we are not at the start of the file, *
270 * because without a parameter file we don't know what is in *
271 * the trajectory and we have already read the line in the *
272 * previous call (VERY DIRTY). */
276 bTime = (strcmp(line, "TIMESTEP") == 0);
277 bAtoms = (strcmp(line, "POSITION") == 0);
278 bPos = (bAtoms || (strcmp(line, "POSITIONRED") == 0));
279 bVel = (strncmp(line, "VELOCITY", 8) == 0);
280 bBox = (strcmp(line, "BOX") == 0);
283 if (!fr->bTime && !fr->bX)
289 bFinished = (fgets2(line, STRLEN, fp) == NULL);
291 while (!bFinished && (line[0] == '#'));
292 sscanf(line, "%15d%15lf", &(fr->step), &db1);
306 natoms = read_g96_pos(line, symtab, fp, infile, fr);
316 natoms = read_g96_vel(line, fp, infile, fr);
323 while (!bEnd && fgets2(line, STRLEN, fp))
325 bEnd = (strncmp(line, "END", 3) == 0);
326 if (!bEnd && (line[0] != '#'))
328 nbp = sscanf(line, "%15lf%15lf%15lf%15lf%15lf%15lf%15lf%15lf%15lf",
329 &db1, &db2, &db3, &db4, &db5, &db6, &db7, &db8, &db9);
332 gmx_fatal(FARGS, "Found a BOX line, but no box in %s", infile);
334 fr->box[XX][XX] = db1;
335 fr->box[YY][YY] = db2;
336 fr->box[ZZ][ZZ] = db3;
339 fr->box[XX][YY] = db4;
340 fr->box[XX][ZZ] = db5;
341 fr->box[YY][XX] = db6;
342 fr->box[YY][ZZ] = db7;
343 fr->box[ZZ][XX] = db8;
344 fr->box[ZZ][YY] = db9;
351 while (!bFinished && fgets2(line, STRLEN, fp));
360 void write_g96_conf(FILE *out, t_trxframe *fr,
361 int nindex, atom_id *index)
379 fprintf(out, "TITLE\n%s\nEND\n", fr->title);
381 if (fr->bStep || fr->bTime)
383 /* Officially the time format is %15.9, which is not enough for 10 ns */
384 fprintf(out, "TIMESTEP\n%15d%15.6f\nEND\n", fr->step, fr->time);
390 fprintf(out, "POSITION\n");
391 for (i = 0; i < nout; i++)
401 fprintf(out, "%5d %-5s %-5s%7d%15.9f%15.9f%15.9f\n",
402 (atoms->resinfo[atoms->atom[a].resind].nr) % 100000,
403 *atoms->resinfo[atoms->atom[a].resind].name,
404 *atoms->atomname[a], (i+1) % 10000000,
405 fr->x[a][XX], fr->x[a][YY], fr->x[a][ZZ]);
410 fprintf(out, "POSITIONRED\n");
411 for (i = 0; i < nout; i++)
421 fprintf(out, "%15.9f%15.9f%15.9f\n",
422 fr->x[a][XX], fr->x[a][YY], fr->x[a][ZZ]);
425 fprintf(out, "END\n");
431 fprintf(out, "VELOCITY\n");
432 for (i = 0; i < nout; i++)
442 fprintf(out, "%5d %-5s %-5s%7d%15.9f%15.9f%15.9f\n",
443 (atoms->resinfo[atoms->atom[a].resind].nr) % 100000,
444 *atoms->resinfo[atoms->atom[a].resind].name,
445 *atoms->atomname[a], (i+1) % 10000000,
446 fr->v[a][XX], fr->v[a][YY], fr->v[a][ZZ]);
451 fprintf(out, "VELOCITYRED\n");
452 for (i = 0; i < nout; i++)
462 fprintf(out, "%15.9f%15.9f%15.9f\n",
463 fr->v[a][XX], fr->v[a][YY], fr->v[a][ZZ]);
466 fprintf(out, "END\n");
470 fprintf(out, "BOX\n");
471 fprintf(out, "%15.9f%15.9f%15.9f",
472 fr->box[XX][XX], fr->box[YY][YY], fr->box[ZZ][ZZ]);
473 if (fr->box[XX][YY] || fr->box[XX][ZZ] || fr->box[YY][XX] ||
474 fr->box[YY][ZZ] || fr->box[ZZ][XX] || fr->box[ZZ][YY])
476 fprintf(out, "%15.9f%15.9f%15.9f%15.9f%15.9f%15.9f",
477 fr->box[XX][YY], fr->box[XX][ZZ], fr->box[YY][XX],
478 fr->box[YY][ZZ], fr->box[ZZ][XX], fr->box[ZZ][YY]);
481 fprintf(out, "END\n");
485 static int get_espresso_word(FILE *fp, char word[])
497 if (i == ' ' || i == '\n' || i == '\t')
522 word[nc++] = (char)i;
526 while (i != EOF && ret == 0);
530 /* printf("'%s'\n",word); */
535 static int check_open_parenthesis(FILE *fp, int r,
536 const char *infile, const char *keyword)
548 r = get_espresso_word(fp, word);
555 gmx_fatal(FARGS, "Expected '{' after '%s' in file '%s'",
563 static int check_close_parenthesis(FILE *fp, int r,
564 const char *infile, const char *keyword)
576 r = get_espresso_word(fp, word);
583 gmx_fatal(FARGS, "Expected '}' after section '%s' in file '%s'",
592 espID, espPOS, espTYPE, espQ, espV, espF, espMOLECULE, espNR
594 const char *esp_prop[espNR] = {
595 "id", "pos", "type", "q", "v", "f",
599 static void read_espresso_conf(const char *infile,
600 t_atoms *atoms, rvec x[], rvec *v, matrix box)
602 t_symtab *symtab = NULL;
604 char word[STRLEN], buf[STRLEN];
605 int natoms, level, npar, r, nprop, p, i, m, molnr;
608 gmx_bool bFoundParticles, bFoundProp, bFoundVariable, bMol;
618 fp = gmx_fio_fopen(infile, "r");
620 bFoundParticles = FALSE;
621 bFoundVariable = FALSE;
624 while ((r = get_espresso_word(fp, word)))
626 if (level == 1 && strcmp(word, "particles") == 0 && !bFoundParticles)
628 bFoundParticles = TRUE;
629 level += check_open_parenthesis(fp, r, infile, "particles");
631 while (level == 2 && (r = get_espresso_word(fp, word)))
634 for (p = 0; p < espNR; p++)
636 if (strcmp(word, esp_prop[p]) == 0)
640 /* printf(" prop[%d] = %s\n",nprop-1,esp_prop[prop[nprop-1]]); */
643 if (!bFoundProp && word[0] != '}')
645 gmx_fatal(FARGS, "Can not read Espresso files with particle property '%s'", word);
647 if (bFoundProp && p == espMOLECULE)
658 while (level > 0 && (r = get_espresso_word(fp, word)))
670 for (p = 0; p < nprop; p++)
675 r = get_espresso_word(fp, word);
679 for (m = 0; m < 3; m++)
681 r = get_espresso_word(fp, word);
682 sscanf(word, "%lf", &d);
687 r = get_espresso_word(fp, word);
688 atoms->atom[i].type = strtol(word, NULL, 10);
691 r = get_espresso_word(fp, word);
692 sscanf(word, "%lf", &d);
693 atoms->atom[i].q = d;
696 for (m = 0; m < 3; m++)
698 r = get_espresso_word(fp, word);
699 sscanf(word, "%lf", &d);
704 for (m = 0; m < 3; m++)
706 r = get_espresso_word(fp, word);
711 r = get_espresso_word(fp, word);
712 molnr = strtol(word, NULL, 10);
714 atoms->resinfo[atoms->atom[i-1].resind].nr != molnr)
716 atoms->atom[i].resind =
717 (i == 0 ? 0 : atoms->atom[i-1].resind+1);
718 atoms->resinfo[atoms->atom[i].resind].nr = molnr;
719 atoms->resinfo[atoms->atom[i].resind].ic = ' ';
720 atoms->resinfo[atoms->atom[i].resind].chainid = ' ';
721 atoms->resinfo[atoms->atom[i].resind].chainnum = molnr; /* Not sure if this is right? */
725 atoms->atom[i].resind = atoms->atom[i-1].resind;
730 /* Generate an atom name from the particle type */
731 sprintf(buf, "T%d", atoms->atom[i].type);
732 atoms->atomname[i] = put_symtab(symtab, buf);
735 if (i == 0 || atoms->atom[i].resind != atoms->atom[i-1].resind)
737 atoms->resinfo[atoms->atom[i].resind].name =
738 put_symtab(symtab, "MOL");
743 /* Residue number is the atom number */
744 atoms->atom[i].resind = i;
745 /* Generate an residue name from the particle type */
746 if (atoms->atom[i].type < 26)
748 sprintf(buf, "T%c", 'A'+atoms->atom[i].type);
752 sprintf(buf, "T%c%c",
753 'A'+atoms->atom[i].type/26, 'A'+atoms->atom[i].type%26);
755 t_atoms_set_resinfo(atoms, i, symtab, buf, i, ' ', 0, ' ');
765 atoms->nres = atoms->nr;
769 gmx_fatal(FARGS, "Internal inconsistency in Espresso routines, read %d atoms, expected %d atoms", i, atoms->nr);
772 else if (level == 1 && strcmp(word, "variable") == 0 && !bFoundVariable)
774 bFoundVariable = TRUE;
775 level += check_open_parenthesis(fp, r, infile, "variable");
776 while (level == 2 && (r = get_espresso_word(fp, word)))
778 if (level == 2 && strcmp(word, "box_l") == 0)
780 for (m = 0; m < 3; m++)
782 r = get_espresso_word(fp, word);
783 sscanf(word, "%lf", &d);
786 level += check_close_parenthesis(fp, r, infile, "box_l");
800 if (!bFoundParticles)
802 fprintf(stderr, "Did not find a particles section in Espresso file '%s'\n",
809 static int get_espresso_coordnum(const char *infile)
813 int natoms, level, r;
814 gmx_bool bFoundParticles;
818 fp = gmx_fio_fopen(infile, "r");
820 bFoundParticles = FALSE;
822 while ((r = get_espresso_word(fp, word)) && !bFoundParticles)
824 if (level == 1 && strcmp(word, "particles") == 0 && !bFoundParticles)
826 bFoundParticles = TRUE;
827 level += check_open_parenthesis(fp, r, infile, "particles");
828 while (level > 0 && (r = get_espresso_word(fp, word)))
853 if (!bFoundParticles)
855 fprintf(stderr, "Did not find a particles section in Espresso file '%s'\n",
864 static void write_espresso_conf_indexed(FILE *out, const char *title,
865 t_atoms *atoms, int nx, atom_id *index,
866 rvec *x, rvec *v, matrix box)
870 fprintf(out, "# %s\n", title);
873 gmx_warning("The Espresso format does not support triclinic unit-cells");
875 fprintf(out, "{variable {box_l %f %f %f}}\n", box[0][0], box[1][1], box[2][2]);
877 fprintf(out, "{particles {id pos type q%s}\n", v ? " v" : "");
878 for (i = 0; i < nx; i++)
888 fprintf(out, "\t{%d %f %f %f %d %g",
889 j, x[j][XX], x[j][YY], x[j][ZZ],
890 atoms->atom[j].type, atoms->atom[j].q);
893 fprintf(out, " %f %f %f", v[j][XX], v[j][YY], v[j][ZZ]);
900 static void get_coordnum_fp (FILE *in, char *title, int *natoms)
904 fgets2 (title, STRLEN, in);
905 fgets2 (line, STRLEN, in);
906 if (sscanf (line, "%d", natoms) != 1)
908 gmx_fatal(FARGS, "gro file does not have the number of atoms on the second line");
912 static void get_coordnum (const char *infile, int *natoms)
917 in = gmx_fio_fopen(infile, "r");
918 get_coordnum_fp(in, title, natoms);
922 static gmx_bool get_w_conf(FILE *in, const char *infile, char *title,
923 t_symtab *symtab, t_atoms *atoms, int *ndec,
924 rvec x[], rvec *v, matrix box)
927 char line[STRLEN+1], *ptr;
929 double x1, y1, z1, x2, y2, z2;
931 int natoms, i, m, resnr, newres, oldres, ddist, c;
932 gmx_bool bFirst, bVel;
936 oldres = NOTSET; /* Unlikely number for the first residue! */
939 /* Read the title and number of atoms */
940 get_coordnum_fp(in, title, &natoms);
942 if (natoms > atoms->nr)
944 gmx_fatal(FARGS, "gro file contains more atoms (%d) than expected (%d)",
947 else if (natoms < atoms->nr)
949 fprintf(stderr, "Warning: gro file contains less atoms (%d) than expected"
950 " (%d)\n", natoms, atoms->nr);
957 /* just pray the arrays are big enough */
958 for (i = 0; (i < natoms); i++)
960 if ((fgets2 (line, STRLEN, in)) == NULL)
962 unexpected_eof(infile, i+2);
964 if (strlen(line) < 39)
966 gmx_fatal(FARGS, "Invalid line in %s for atom %d:\n%s", infile, i+1, line);
969 /* determine read precision from distance between periods
974 p1 = strchr(line, '.');
977 gmx_fatal(FARGS, "A coordinate in file %s does not contain a '.'", infile);
979 p2 = strchr(&p1[1], '.');
982 gmx_fatal(FARGS, "A coordinate in file %s does not contain a '.'", infile);
987 p3 = strchr(&p2[1], '.');
990 gmx_fatal(FARGS, "A coordinate in file %s does not contain a '.'", infile);
993 if (p3 - p2 != ddist)
995 gmx_fatal(FARGS, "The spacing of the decimal points in file %s is not consistent for x, y and z", infile);
1000 memcpy(name, line, 5);
1002 sscanf(name, "%d", &resnr);
1003 memcpy(name, line+5, 5);
1005 if (resnr != oldres)
1009 if (newres >= natoms)
1011 gmx_fatal(FARGS, "More residues than atoms in %s (natoms = %d)",
1014 atoms->atom[i].resind = newres;
1015 t_atoms_set_resinfo(atoms, i, symtab, name, resnr, ' ', 0, ' ');
1019 atoms->atom[i].resind = newres;
1023 memcpy(name, line+10, 5);
1024 atoms->atomname[i] = put_symtab(symtab, name);
1026 /* eventueel controle atomnumber met i+1 */
1028 /* coordinates (start after residue shit) */
1030 /* Read fixed format */
1031 for (m = 0; m < DIM; m++)
1033 for (c = 0; (c < ddist && ptr[0]); c++)
1039 if (sscanf (buf, "%lf %lf", &x1, &x2) != 1)
1041 gmx_fatal(FARGS, "Something is wrong in the coordinate formatting of file %s. Note that gro is fixed format (see the manual)", infile);
1049 /* velocities (start after residues and coordinates) */
1052 /* Read fixed format */
1053 for (m = 0; m < DIM; m++)
1055 for (c = 0; (c < ddist && ptr[0]); c++)
1061 if (sscanf (buf, "%lf", &x1) != 1)
1073 atoms->nres = newres + 1;
1076 fgets2 (line, STRLEN, in);
1077 if (sscanf (line, "%lf%lf%lf", &x1, &y1, &z1) != 3)
1079 gmx_warning("Bad box in file %s", infile);
1081 /* Generate a cubic box */
1082 for (m = 0; (m < DIM); m++)
1084 xmin[m] = xmax[m] = x[0][m];
1086 for (i = 1; (i < atoms->nr); i++)
1088 for (m = 0; (m < DIM); m++)
1090 xmin[m] = min(xmin[m], x[i][m]);
1091 xmax[m] = max(xmax[m], x[i][m]);
1094 for (i = 0; i < DIM; i++)
1096 for (m = 0; m < DIM; m++)
1101 for (m = 0; (m < DIM); m++)
1103 box[m][m] = (xmax[m]-xmin[m]);
1105 fprintf(stderr, "Generated a cubic box %8.3f x %8.3f x %8.3f\n",
1106 box[XX][XX], box[YY][YY], box[ZZ][ZZ]);
1110 /* We found the first three values, the diagonal elements */
1114 if (sscanf (line, "%*f%*f%*f%lf%lf%lf%lf%lf%lf",
1115 &x1, &y1, &z1, &x2, &y2, &z2) != 6)
1117 x1 = y1 = z1 = x2 = y2 = z2 = 0.0;
1130 static void read_whole_conf(const char *infile, char *title,
1131 t_atoms *atoms, rvec x[], rvec *v, matrix box)
1138 in = gmx_fio_fopen(infile, "r");
1140 open_symtab(&symtab);
1141 get_w_conf(in, infile, title, &symtab, atoms, &ndec, x, v, box);
1142 /* We can't free the symbols, as they are still used in atoms, so
1143 * the only choice is to leak them. */
1144 free_symtab(&symtab);
1149 gmx_bool gro_next_x_or_v(FILE *status, t_trxframe *fr)
1153 char title[STRLEN], *p;
1157 if (gmx_eof(status))
1162 open_symtab(&symtab);
1163 atoms.nr = fr->natoms;
1164 snew(atoms.atom, fr->natoms);
1165 atoms.nres = fr->natoms;
1166 snew(atoms.resinfo, fr->natoms);
1167 snew(atoms.atomname, fr->natoms);
1169 fr->bV = get_w_conf(status, title, title, &symtab, &atoms, &ndec, fr->x, fr->v, fr->box);
1172 /* prec = 10^ndec: */
1173 for (i = 0; i < ndec; i++)
1183 sfree(atoms.resinfo);
1184 sfree(atoms.atomname);
1185 done_symtab(&symtab);
1187 if ((p = strstr(title, "t=")) != NULL)
1190 if (sscanf(p, "%lf", &tt) == 1)
1202 if (atoms.nr != fr->natoms)
1204 gmx_fatal(FARGS, "Number of atoms in gro frame (%d) doesn't match the number in the previous frame (%d)", atoms.nr, fr->natoms);
1210 int gro_first_x_or_v(FILE *status, t_trxframe *fr)
1215 fprintf(stderr, "Reading frames from gro file");
1216 get_coordnum_fp(status, title, &fr->natoms);
1218 fprintf(stderr, " '%s', %d atoms.\n", title, fr->natoms);
1221 if (fr->natoms == 0)
1223 gmx_file("No coordinates in gro file");
1226 snew(fr->x, fr->natoms);
1227 snew(fr->v, fr->natoms);
1228 gro_next_x_or_v(status, fr);
1233 static void make_hconf_format(int pr, gmx_bool bVel, char format[])
1237 /* build format string for printing,
1238 something like "%8.3f" for x and "%8.4f" for v */
1251 sprintf(format, "%%%d.%df%%%d.%df%%%d.%df%%%d.%df%%%d.%df%%%d.%df\n",
1252 l, pr, l, pr, l, pr, l, vpr, l, vpr, l, vpr);
1256 sprintf(format, "%%%d.%df%%%d.%df%%%d.%df\n", l, pr, l, pr, l, pr);
1261 static void write_hconf_box(FILE *out, int pr, matrix box)
1272 if (box[XX][YY] || box[XX][ZZ] || box[YY][XX] || box[YY][ZZ] ||
1273 box[ZZ][XX] || box[ZZ][YY])
1275 sprintf(format, "%%%d.%df%%%d.%df%%%d.%df"
1276 "%%%d.%df%%%d.%df%%%d.%df%%%d.%df%%%d.%df%%%d.%df\n",
1277 l, pr, l, pr, l, pr, l, pr, l, pr, l, pr, l, pr, l, pr, l, pr);
1278 fprintf(out, format,
1279 box[XX][XX], box[YY][YY], box[ZZ][ZZ],
1280 box[XX][YY], box[XX][ZZ], box[YY][XX],
1281 box[YY][ZZ], box[ZZ][XX], box[ZZ][YY]);
1285 sprintf(format, "%%%d.%df%%%d.%df%%%d.%df\n", l, pr, l, pr, l, pr);
1286 fprintf(out, format,
1287 box[XX][XX], box[YY][YY], box[ZZ][ZZ]);
1291 void write_hconf_indexed_p(FILE *out, const char *title, t_atoms *atoms,
1292 int nx, atom_id index[], int pr,
1293 rvec *x, rvec *v, matrix box)
1295 char resnm[6], nm[6], format[100];
1296 int ai, i, resind, resnr;
1298 bromacs(format, 99);
1299 fprintf (out, "%s\n", (title && title[0]) ? title : format);
1300 fprintf (out, "%5d\n", nx);
1302 make_hconf_format(pr, v != NULL, format);
1304 for (i = 0; (i < nx); i++)
1308 resind = atoms->atom[ai].resind;
1309 strncpy(resnm, " ??? ", sizeof(resnm)-1);
1310 if (resind < atoms->nres)
1312 strncpy(resnm, *atoms->resinfo[resind].name, sizeof(resnm)-1);
1313 resnr = atoms->resinfo[resind].nr;
1317 strncpy(resnm, " ??? ", sizeof(resnm)-1);
1323 strncpy(nm, *atoms->atomname[ai], sizeof(nm)-1);
1327 strncpy(nm, " ??? ", sizeof(nm)-1);
1330 fprintf(out, "%5d%-5.5s%5.5s%5d", resnr%100000, resnm, nm, (ai+1)%100000);
1331 /* next fprintf uses built format string */
1334 fprintf(out, format,
1335 x[ai][XX], x[ai][YY], x[ai][ZZ], v[ai][XX], v[ai][YY], v[ai][ZZ]);
1339 fprintf(out, format,
1340 x[ai][XX], x[ai][YY], x[ai][ZZ]);
1344 write_hconf_box(out, pr, box);
1349 static void write_hconf_mtop(FILE *out, const char *title, gmx_mtop_t *mtop,
1351 rvec *x, rvec *v, matrix box)
1355 gmx_mtop_atomloop_all_t aloop;
1357 char *atomname, *resname;
1359 bromacs(format, 99);
1360 fprintf (out, "%s\n", (title && title[0]) ? title : format);
1361 fprintf (out, "%5d\n", mtop->natoms);
1363 make_hconf_format(pr, v != NULL, format);
1365 aloop = gmx_mtop_atomloop_all_init(mtop);
1366 while (gmx_mtop_atomloop_all_next(aloop, &i, &atom))
1368 gmx_mtop_atomloop_all_names(aloop, &atomname, &resnr, &resname);
1370 fprintf(out, "%5d%-5.5s%5.5s%5d",
1371 resnr%100000, resname, atomname, (i+1)%100000);
1372 /* next fprintf uses built format string */
1375 fprintf(out, format,
1376 x[i][XX], x[i][YY], x[i][ZZ], v[i][XX], v[i][YY], v[i][ZZ]);
1380 fprintf(out, format,
1381 x[i][XX], x[i][YY], x[i][ZZ]);
1385 write_hconf_box(out, pr, box);
1390 void write_hconf_p(FILE *out, const char *title, t_atoms *atoms, int pr,
1391 rvec *x, rvec *v, matrix box)
1396 snew(aa, atoms->nr);
1397 for (i = 0; (i < atoms->nr); i++)
1401 write_hconf_indexed_p(out, title, atoms, atoms->nr, aa, pr, x, v, box);
1405 void write_conf_p(const char *outfile, const char *title,
1406 t_atoms *atoms, int pr,
1407 rvec *x, rvec *v, matrix box)
1411 out = gmx_fio_fopen(outfile, "w");
1412 write_hconf_p(out, title, atoms, pr, x, v, box);
1414 gmx_fio_fclose (out);
1417 static void write_conf(const char *outfile, const char *title, t_atoms *atoms,
1418 rvec *x, rvec *v, matrix box)
1420 write_conf_p(outfile, title, atoms, 3, x, v, box);
1423 void write_sto_conf_indexed(const char *outfile, const char *title,
1425 rvec x[], rvec *v, int ePBC, matrix box,
1426 atom_id nindex, atom_id index[])
1432 ftp = fn2ftp(outfile);
1436 out = gmx_fio_fopen(outfile, "w");
1437 write_hconf_indexed_p(out, title, atoms, nindex, index, 3, x, v, box);
1438 gmx_fio_fclose(out);
1441 clear_trxframe(&fr, TRUE);
1444 fr.natoms = atoms->nr;
1455 copy_mat(box, fr.box);
1456 out = gmx_fio_fopen(outfile, "w");
1457 write_g96_conf(out, &fr, nindex, index);
1458 gmx_fio_fclose(out);
1464 out = gmx_fio_fopen(outfile, "w");
1465 write_pdbfile_indexed(out, title, atoms, x, ePBC, box, ' ', -1, nindex, index, NULL, TRUE);
1466 gmx_fio_fclose(out);
1469 out = gmx_fio_fopen(outfile, "w");
1470 write_espresso_conf_indexed(out, title, atoms, nindex, index, x, v, box);
1471 gmx_fio_fclose(out);
1476 gmx_fatal(FARGS, "Sorry, can not write a topology to %s", outfile);
1479 gmx_incons("Not supported in write_sto_conf_indexed");
1483 static void write_xyz_conf(const char *outfile, const char *title,
1484 t_atoms *atoms, rvec *x)
1490 gmx_atomprop_t aps = gmx_atomprop_init();
1492 fp = gmx_fio_fopen(outfile, "w");
1493 fprintf(fp, "%3d\n", atoms->nr);
1494 fprintf(fp, "%s\n", title);
1495 for (i = 0; (i < atoms->nr); i++)
1497 anr = atoms->atom[i].atomnumber;
1498 name = *atoms->atomname[i];
1501 if (gmx_atomprop_query(aps, epropElement, "???", name, &value))
1503 anr = gmx_nint(value);
1506 if ((ptr = gmx_atomprop_element(aps, anr)) == NULL)
1510 fprintf(fp, "%3s%10.5f%10.5f%10.5f\n", ptr,
1511 10*x[i][XX], 10*x[i][YY], 10*x[i][ZZ]);
1514 gmx_atomprop_destroy(aps);
1517 void write_sto_conf(const char *outfile, const char *title, t_atoms *atoms,
1518 rvec x[], rvec *v, int ePBC, matrix box)
1524 ftp = fn2ftp(outfile);
1528 write_conf(outfile, title, atoms, x, v, box);
1531 clear_trxframe(&fr, TRUE);
1534 fr.natoms = atoms->nr;
1545 copy_mat(box, fr.box);
1546 out = gmx_fio_fopen(outfile, "w");
1547 write_g96_conf(out, &fr, -1, NULL);
1548 gmx_fio_fclose(out);
1551 write_xyz_conf(outfile, (strlen(title) > 0) ? title : outfile, atoms, x);
1556 out = gmx_fio_fopen(outfile, "w");
1557 write_pdbfile(out, title, atoms, x, ePBC, box, ' ', -1, NULL, TRUE);
1558 gmx_fio_fclose(out);
1561 out = gmx_fio_fopen(outfile, "w");
1562 write_espresso_conf_indexed(out, title, atoms, atoms->nr, NULL, x, v, box);
1563 gmx_fio_fclose(out);
1568 gmx_fatal(FARGS, "Sorry, can not write a topology to %s", outfile);
1571 gmx_incons("Not supported in write_sto_conf");
1575 void write_sto_conf_mtop(const char *outfile, const char *title,
1577 rvec x[], rvec *v, int ePBC, matrix box)
1583 ftp = fn2ftp(outfile);
1587 out = gmx_fio_fopen(outfile, "w");
1588 write_hconf_mtop(out, title, mtop, 3, x, v, box);
1589 gmx_fio_fclose(out);
1592 /* This is a brute force approach which requires a lot of memory.
1593 * We should implement mtop versions of all writing routines.
1595 atoms = gmx_mtop_global_atoms(mtop);
1597 write_sto_conf(outfile, title, &atoms, x, v, ePBC, box);
1604 static int get_xyz_coordnum(const char *infile)
1609 fp = gmx_fio_fopen(infile, "r");
1610 if (fscanf(fp, "%d", &n) != 1)
1612 gmx_fatal(FARGS, "Can not read number of atoms from %s", infile);
1619 static void read_xyz_conf(const char *infile, char *title,
1620 t_atoms *atoms, rvec *x)
1626 char atomnm[32], buf[STRLEN];
1629 fp = gmx_fio_fopen(infile, "r");
1630 fgets2(buf, STRLEN-1, fp);
1631 if (sscanf(buf, "%d", &n) != 1)
1633 gmx_fatal(FARGS, "Can not read number of atoms from %s", infile);
1635 fgets2(buf, STRLEN-1, fp);
1637 for (i = 0; (i < n); i++)
1639 fgets2(buf, STRLEN-1, fp);
1640 if (sscanf(buf, "%s%lf%lf%lf", atomnm, &xx, &yy, &zz) != 4)
1642 gmx_fatal(FARGS, "Can not read coordinates from %s", infile);
1644 atoms->atomname[i] = put_symtab(tab, atomnm);
1652 void get_stx_coordnum(const char *infile, int *natoms)
1655 int ftp, tpxver, tpxgen;
1657 char g96_line[STRLEN+1];
1659 ftp = fn2ftp(infile);
1660 range_check(ftp, 0, efNR);
1664 get_coordnum(infile, natoms);
1667 in = gmx_fio_fopen(infile, "r");
1674 *natoms = read_g96_conf(in, infile, &fr, g96_line);
1678 *natoms = get_xyz_coordnum(infile);
1683 in = gmx_fio_fopen(infile, "r");
1684 get_pdb_coordnum(in, natoms);
1688 *natoms = get_espresso_coordnum(infile);
1696 read_tpxheader(infile, &tpx, TRUE, &tpxver, &tpxgen);
1697 *natoms = tpx.natoms;
1701 gmx_fatal(FARGS, "File type %s not supported in get_stx_coordnum",
1706 void read_stx_conf(const char *infile, char *title, t_atoms *atoms,
1707 rvec x[], rvec *v, int *ePBC, matrix box)
1716 char g96_line[STRLEN+1];
1720 fprintf(stderr, "Warning: Number of atoms in %s is 0\n", infile);
1722 else if (atoms->atom == NULL)
1724 gmx_mem("Uninitialized array atom");
1732 ftp = fn2ftp(infile);
1736 read_whole_conf(infile, title, atoms, x, v, box);
1739 read_xyz_conf(infile, title, atoms, x);
1743 fr.natoms = atoms->nr;
1748 in = gmx_fio_fopen(infile, "r");
1749 read_g96_conf(in, infile, &fr, g96_line);
1751 copy_mat(fr.box, box);
1752 strncpy(title, fr.title, STRLEN);
1757 read_pdb_conf(infile, title, atoms, x, ePBC, box, TRUE, NULL);
1760 read_espresso_conf(infile, atoms, x, v, box);
1766 i = read_tpx(infile, NULL, box, &natoms, x, v, NULL, mtop);
1772 strcpy(title, *(mtop->name));
1774 /* Free possibly allocated memory */
1777 *atoms = gmx_mtop_global_atoms(mtop);
1778 top = gmx_mtop_t_to_t_topology(mtop);
1779 tpx_make_chain_identifiers(atoms, &top.mols);
1782 /* The strings in the symtab are still in use in the returned t_atoms
1783 * structure, so we should not free them. But there is no place to put the
1784 * symbols; the only choice is to leak the memory...
1785 * So we clear the symbol table before freeing the topology structure. */
1786 free_symtab(&top.symtab);
1791 gmx_incons("Not supported in read_stx_conf");