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46 #include "gromacs/fileio/confio.h"
47 #include "gromacs/fileio/g96io.h"
48 #include "gromacs/fileio/gmxfio.h"
49 #include "gromacs/fileio/gmxfio-xdr.h"
50 #include "gromacs/fileio/pdbio.h"
51 #include "gromacs/fileio/timecontrol.h"
52 #include "gromacs/fileio/tngio.h"
53 #include "gromacs/fileio/tngio_for_tools.h"
54 #include "gromacs/fileio/tpxio.h"
55 #include "gromacs/fileio/trnio.h"
56 #include "gromacs/fileio/trx.h"
57 #include "gromacs/fileio/xdrf.h"
58 #include "gromacs/fileio/xtcio.h"
59 #include "gromacs/legacyheaders/checkpoint.h"
60 #include "gromacs/legacyheaders/names.h"
61 #include "gromacs/math/vec.h"
62 #include "gromacs/topology/atoms.h"
63 #include "gromacs/utility/fatalerror.h"
64 #include "gromacs/utility/futil.h"
65 #include "gromacs/utility/gmxassert.h"
66 #include "gromacs/utility/smalloc.h"
68 #ifdef GMX_USE_PLUGINS
69 #include "gromacs/fileio/vmdio.h"
72 /* defines for frame counter output */
87 char *persistent_line; /* Persistent line for reading g96 trajectories */
90 /* utility functions */
92 gmx_bool bRmod_fd(double a, double b, double c, gmx_bool bDouble)
97 tol = 2*(bDouble ? GMX_DOUBLE_EPS : GMX_FLOAT_EPS);
99 iq = (int)((a - b + tol*a)/c);
101 if (fabs(a - b - c*iq) <= tol*fabs(a))
113 int check_times2(real t, real t0, gmx_bool bDouble)
118 /* since t is float, we can not use double precision for bRmod */
123 if ((!bTimeSet(TBEGIN) || (t >= rTimeValue(TBEGIN))) &&
124 (!bTimeSet(TEND) || (t <= rTimeValue(TEND))))
126 if (bTimeSet(TDELTA) && !bRmod_fd(t, t0, rTimeValue(TDELTA), bDouble))
135 else if (bTimeSet(TEND) && (t >= rTimeValue(TEND)))
141 fprintf(debug, "t=%g, t0=%g, b=%g, e=%g, dt=%g: r=%d\n",
142 t, t0, rTimeValue(TBEGIN), rTimeValue(TEND), rTimeValue(TDELTA), r);
147 int check_times(real t)
149 return check_times2(t, t, FALSE);
152 static void initcount(t_trxstatus *status)
154 status->__frame = -1;
157 static void status_init(t_trxstatus *status)
160 status->xframe = NULL;
162 status->__frame = -1;
163 status->persistent_line = NULL;
168 int nframes_read(t_trxstatus *status)
170 return status->__frame;
173 static void printcount_(t_trxstatus *status, const output_env_t oenv,
174 const char *l, real t)
176 if ((status->__frame < 2*SKIP1 || status->__frame % SKIP1 == 0) &&
177 (status->__frame < 2*SKIP2 || status->__frame % SKIP2 == 0) &&
178 (status->__frame < 2*SKIP3 || status->__frame % SKIP3 == 0))
180 fprintf(stderr, "\r%-14s %6d time %8.3f ", l, status->__frame,
181 output_env_conv_time(oenv, t));
185 static void printcount(t_trxstatus *status, const output_env_t oenv, real t,
189 printcount_(status, oenv, bSkip ? "Skipping frame" : "Reading frame", t);
192 static void printlast(t_trxstatus *status, const output_env_t oenv, real t)
194 printcount_(status, oenv, "Last frame", t);
195 fprintf(stderr, "\n");
198 static void printincomp(t_trxstatus *status, t_trxframe *fr)
200 if (fr->not_ok & HEADER_NOT_OK)
202 fprintf(stderr, "WARNING: Incomplete header: nr %d time %g\n",
203 status->__frame+1, fr->time);
207 fprintf(stderr, "WARNING: Incomplete frame: nr %d time %g\n",
208 status->__frame+1, fr->time);
212 int prec2ndec(real prec)
216 gmx_fatal(FARGS, "DEATH HORROR prec (%g) <= 0 in prec2ndec", prec);
219 return (int)(log(prec)/log(10.0)+0.5);
222 real ndec2prec(int ndec)
224 return pow(10.0, ndec);
227 t_fileio *trx_get_fileio(t_trxstatus *status)
232 float trx_get_time_of_final_frame(t_trxstatus *status)
234 t_fileio *stfio = trx_get_fileio(status);
235 int filetype = gmx_fio_getftp(stfio);
239 if (filetype == efXTC)
242 xdr_xtc_get_last_frame_time(gmx_fio_getfp(stfio),
243 gmx_fio_getxdr(stfio),
244 status->natoms, &bOK);
247 gmx_fatal(FARGS, "Error reading last frame. Maybe seek not supported." );
250 else if (filetype == efTNG)
252 tng_trajectory_t tng = status->tng;
255 gmx_fatal(FARGS, "Error opening TNG file.");
257 lasttime = gmx_tng_get_time_of_final_frame(tng);
261 gmx_incons("Only supported for TNG and XTC");
266 void clear_trxframe(t_trxframe *fr, gmx_bool bFirst)
273 fr->bFepState = FALSE;
305 void set_trxframe_ePBC(t_trxframe *fr, int ePBC)
307 fr->bPBC = (ePBC == -1);
311 int write_trxframe_indexed(t_trxstatus *status, t_trxframe *fr, int nind,
312 const atom_id *ind, gmx_conect gc)
315 rvec *xout = NULL, *vout = NULL, *fout = NULL;
332 else if (status->fio)
334 ftp = gmx_fio_getftp(status->fio);
338 gmx_incons("No input file available");
349 gmx_fatal(FARGS, "Need coordinates to write a %s trajectory",
362 for (i = 0; i < nind; i++)
364 copy_rvec(fr->v[ind[i]], vout[i]);
370 for (i = 0; i < nind; i++)
372 copy_rvec(fr->f[ind[i]], fout[i]);
380 for (i = 0; i < nind; i++)
382 copy_rvec(fr->x[ind[i]], xout[i]);
393 gmx_write_tng_from_trxframe(status->tng, fr, nind);
396 write_xtc(status->fio, nind, fr->step, fr->time, fr->box, xout, prec);
399 fwrite_trn(status->fio, nframes_read(status),
400 fr->time, fr->step, fr->box, nind, xout, vout, fout);
408 gmx_fatal(FARGS, "Can not write a %s file without atom names",
411 sprintf(title, "frame t= %.3f", fr->time);
414 write_hconf_indexed_p(gmx_fio_getfp(status->fio), title, fr->atoms, nind, ind,
416 fr->x, fr->bV ? fr->v : NULL, fr->box);
420 write_pdbfile_indexed(gmx_fio_getfp(status->fio), title, fr->atoms,
421 fr->x, -1, fr->box, ' ', fr->step, nind, ind, gc, TRUE);
425 write_g96_conf(gmx_fio_getfp(status->fio), fr, nind, ind);
428 gmx_fatal(FARGS, "Sorry, write_trxframe_indexed can not write %s",
456 void trjtools_gmx_prepare_tng_writing(const char *filename,
462 const gmx_mtop_t *mtop,
463 const atom_id *index,
464 const char *index_group_name)
466 if (filemode != 'w' && filemode != 'a')
468 gmx_incons("Sorry, can only prepare for TNG output.");
479 gmx_prepare_tng_writing(filename,
488 else if (efTNG == fn2ftp(infile))
490 tng_trajectory_t tng_in;
491 gmx_tng_open(infile, 'r', &tng_in);
493 gmx_prepare_tng_writing(filename,
504 void write_tng_frame(t_trxstatus *status,
507 gmx_write_tng_from_trxframe(status->tng, frame, -1);
510 int write_trxframe(t_trxstatus *status, t_trxframe *fr, gmx_conect gc)
526 gmx_tng_set_compression_precision(status->tng, prec);
527 write_tng_frame(status, fr);
532 switch (gmx_fio_getftp(status->fio))
539 gmx_fatal(FARGS, "Need coordinates to write a %s trajectory",
540 ftp2ext(gmx_fio_getftp(status->fio)));
545 switch (gmx_fio_getftp(status->fio))
548 write_xtc(status->fio, fr->natoms, fr->step, fr->time, fr->box, fr->x, prec);
551 fwrite_trn(status->fio, fr->step, fr->time, fr->lambda, fr->box, fr->natoms,
552 fr->bX ? fr->x : NULL, fr->bV ? fr->v : NULL, fr->bF ? fr->f : NULL);
560 gmx_fatal(FARGS, "Can not write a %s file without atom names",
561 ftp2ext(gmx_fio_getftp(status->fio)));
563 sprintf(title, "frame t= %.3f", fr->time);
564 if (gmx_fio_getftp(status->fio) == efGRO)
566 write_hconf_p(gmx_fio_getfp(status->fio), title, fr->atoms,
567 prec2ndec(prec), fr->x, fr->bV ? fr->v : NULL, fr->box);
571 write_pdbfile(gmx_fio_getfp(status->fio), title,
572 fr->atoms, fr->x, fr->bPBC ? fr->ePBC : -1, fr->box,
573 ' ', fr->step, gc, TRUE);
577 write_g96_conf(gmx_fio_getfp(status->fio), fr, -1, NULL);
580 gmx_fatal(FARGS, "Sorry, write_trxframe can not write %s",
581 ftp2ext(gmx_fio_getftp(status->fio)));
588 int write_trx(t_trxstatus *status, int nind, const atom_id *ind, t_atoms *atoms,
589 int step, real time, matrix box, rvec x[], rvec *v,
594 clear_trxframe(&fr, TRUE);
599 fr.bAtoms = atoms != NULL;
606 copy_mat(box, fr.box);
608 return write_trxframe_indexed(status, &fr, nind, ind, gc);
611 void close_trx(t_trxstatus *status)
613 gmx_tng_close(&status->tng);
616 gmx_fio_close(status->fio);
621 t_trxstatus *open_trx(const char *outfile, const char *filemode)
624 if (filemode[0] != 'w' && filemode[0] != 'a' && filemode[1] != '+')
626 gmx_fatal(FARGS, "Sorry, write_trx can only write");
632 stat->fio = gmx_fio_open(outfile, filemode);
636 static gmx_bool gmx_next_frame(t_trxstatus *status, t_trxframe *fr)
643 if (fread_trnheader(status->fio, &sh, &bOK))
645 fr->bDouble = sh.bDouble;
646 fr->natoms = sh.natoms;
652 fr->bFepState = TRUE;
653 fr->lambda = sh.lambda;
654 fr->bBox = sh.box_size > 0;
655 if (fr->flags & (TRX_READ_X | TRX_NEED_X))
659 snew(fr->x, sh.natoms);
661 fr->bX = sh.x_size > 0;
663 if (fr->flags & (TRX_READ_V | TRX_NEED_V))
667 snew(fr->v, sh.natoms);
669 fr->bV = sh.v_size > 0;
671 if (fr->flags & (TRX_READ_F | TRX_NEED_F))
675 snew(fr->f, sh.natoms);
677 fr->bF = sh.f_size > 0;
679 if (fread_htrn(status->fio, &sh, fr->box, fr->x, fr->v, fr->f))
685 fr->not_ok = DATA_NOT_OK;
691 fr->not_ok = HEADER_NOT_OK;
697 static gmx_bool pdb_next_x(t_trxstatus *status, FILE *fp, t_trxframe *fr)
701 int ePBC, model_nr, na;
702 char title[STRLEN], *time;
705 atoms.nr = fr->natoms;
707 atoms.pdbinfo = NULL;
708 /* the other pointers in atoms should not be accessed if these are NULL */
710 na = read_pdbfile(fp, title, &model_nr, &atoms, fr->x, &ePBC, boxpdb, TRUE, NULL);
711 set_trxframe_ePBC(fr, ePBC);
712 if (nframes_read(status) == 0)
714 fprintf(stderr, " '%s', %d atoms\n", title, fr->natoms);
719 fr->bBox = (boxpdb[XX][XX] != 0.0);
722 copy_mat(boxpdb, fr->box);
725 if (model_nr != NOTSET)
730 time = strstr(title, " t= ");
734 sscanf(time+4, "%lf", &dbl);
735 fr->time = (real)dbl;
740 /* this is a bit dirty, but it will work: if no time is read from
741 comment line in pdb file, set time to current frame number */
744 fr->time = (real)fr->step;
748 fr->time = (real)nframes_read(status);
757 if (na != fr->natoms)
759 gmx_fatal(FARGS, "Number of atoms in pdb frame %d is %d instead of %d",
760 nframes_read(status), na, fr->natoms);
766 static int pdb_first_x(t_trxstatus *status, FILE *fp, t_trxframe *fr)
770 fprintf(stderr, "Reading frames from pdb file");
772 get_pdb_coordnum(fp, &fr->natoms);
775 gmx_fatal(FARGS, "\nNo coordinates in pdb file\n");
778 snew(fr->x, fr->natoms);
779 pdb_next_x(status, fp, fr);
784 gmx_bool read_next_frame(const output_env_t oenv, t_trxstatus *status, t_trxframe *fr)
788 gmx_bool bOK, bRet, bMissingData = FALSE, bSkip = FALSE;
796 clear_trxframe(fr, FALSE);
802 /* Special treatment for TNG files */
807 ftp = gmx_fio_getftp(status->fio);
812 bRet = gmx_next_frame(status, fr);
815 /* Checkpoint files can not contain mulitple frames */
818 read_g96_conf(gmx_fio_getfp(status->fio), NULL, fr,
819 status->persistent_line);
820 bRet = (fr->natoms > 0);
824 * Sometimes is off by one frame
825 * and sometimes reports frame not present/file not seekable
827 /* DvdS 2005-05-31: this has been fixed along with the increased
828 * accuracy of the control over -b and -e options.
830 if (bTimeSet(TBEGIN) && (fr->tf < rTimeValue(TBEGIN)))
832 if (xtc_seek_time(status->fio, rTimeValue(TBEGIN), fr->natoms, TRUE))
834 gmx_fatal(FARGS, "Specified frame (time %f) doesn't exist or file corrupt/inconsistent.",
839 bRet = read_next_xtc(status->fio, fr->natoms, &fr->step, &fr->time, fr->box,
840 fr->x, &fr->prec, &bOK);
841 fr->bPrec = (bRet && fr->prec > 0);
848 /* Actually the header could also be not ok,
849 but from bOK from read_next_xtc this can't be distinguished */
850 fr->not_ok = DATA_NOT_OK;
854 bRet = gmx_read_next_tng_frame(status->tng, fr, NULL, 0);
857 bRet = pdb_next_x(status, gmx_fio_getfp(status->fio), fr);
860 bRet = gro_next_x_or_v(gmx_fio_getfp(status->fio), fr);
863 #ifdef GMX_USE_PLUGINS
864 bRet = read_next_vmd_frame(fr);
866 gmx_fatal(FARGS, "DEATH HORROR in read_next_frame ftp=%s,status=%s",
867 ftp2ext(gmx_fio_getftp(status->fio)),
868 gmx_fio_getname(status->fio));
875 bMissingData = (((fr->flags & TRX_NEED_X) && !fr->bX) ||
876 ((fr->flags & TRX_NEED_V) && !fr->bV) ||
877 ((fr->flags & TRX_NEED_F) && !fr->bF));
881 ct = check_times2(fr->time, fr->t0, fr->bDouble);
882 if (ct == 0 || ((fr->flags & TRX_DONT_SKIP) && ct < 0))
884 printcount(status, oenv, fr->time, FALSE);
892 printcount(status, oenv, fr->time, TRUE);
899 while (bRet && (bMissingData || bSkip));
903 printlast(status, oenv, pt);
906 printincomp(status, fr);
913 int read_first_frame(const output_env_t oenv, t_trxstatus **status,
914 const char *fn, t_trxframe *fr, int flags)
917 gmx_bool bFirst, bOK;
918 int ftp = fn2ftp(fn);
920 clear_trxframe(fr, TRUE);
927 status_init( *status );
928 (*status)->nxframe = 1;
933 /* Special treatment for TNG files */
934 gmx_tng_open(fn, 'r', &(*status)->tng);
938 fio = (*status)->fio = gmx_fio_open(fn, "r");
945 read_checkpoint_trxframe(fio, fr);
949 /* Can not rewind a compressed file, so open it twice */
950 if (!(*status)->persistent_line)
952 /* allocate the persistent line */
953 snew((*status)->persistent_line, STRLEN+1);
955 read_g96_conf(gmx_fio_getfp(fio), fn, fr, (*status)->persistent_line);
957 clear_trxframe(fr, FALSE);
958 if (flags & (TRX_READ_X | TRX_NEED_X))
960 snew(fr->x, fr->natoms);
962 if (flags & (TRX_READ_V | TRX_NEED_V))
964 snew(fr->v, fr->natoms);
966 (*status)->fio = gmx_fio_open(fn, "r");
969 if (read_first_xtc(fio, &fr->natoms, &fr->step, &fr->time, fr->box, &fr->x,
970 &fr->prec, &bOK) == 0)
972 GMX_RELEASE_ASSERT(!bOK, "Inconsistent results - OK status from read_first_xtc, but 0 atom coords read");
973 fr->not_ok = DATA_NOT_OK;
978 printincomp(*status, fr);
982 fr->bPrec = (fr->prec > 0);
987 printcount(*status, oenv, fr->time, FALSE);
993 if (!gmx_read_next_tng_frame((*status)->tng, fr, NULL, 0))
995 fr->not_ok = DATA_NOT_OK;
997 printincomp(*status, fr);
1001 printcount(*status, oenv, fr->time, FALSE);
1006 pdb_first_x(*status, gmx_fio_getfp(fio), fr);
1009 printcount(*status, oenv, fr->time, FALSE);
1014 if (gro_first_x_or_v(gmx_fio_getfp(fio), fr))
1016 printcount(*status, oenv, fr->time, FALSE);
1021 #ifdef GMX_USE_PLUGINS
1022 fprintf(stderr, "The file format of %s is not a known trajectory format to GROMACS.\n"
1023 "Please make sure that the file is a trajectory!\n"
1024 "GROMACS will now assume it to be a trajectory and will try to open it using the VMD plug-ins.\n"
1025 "This will only work in case the VMD plugins are found and it is a trajectory format supported by VMD.\n", fn);
1026 gmx_fio_fp_close(fio); /*only close the file without removing FIO entry*/
1027 if (!read_first_vmd_frame(fn, fr))
1029 gmx_fatal(FARGS, "Not supported in read_first_frame: %s", fn);
1032 gmx_fatal(FARGS, "Not supported in read_first_frame: %s. Please make sure that the file is a trajectory.\n"
1033 "GROMACS is not compiled with plug-in support. Thus it cannot read non-GROMACS trajectory formats using the VMD plug-ins.\n"
1034 "Please compile with plug-in support if you want to read non-GROMACS trajectory formats.\n", fn);
1040 /* Return FALSE if we read a frame that's past the set ending time. */
1041 if (!bFirst && (!(fr->flags & TRX_DONT_SKIP) && check_times(fr->time) > 0))
1048 (!(fr->flags & TRX_DONT_SKIP) && check_times(fr->time) < 0))
1050 /* Read a frame when no frame was read or the first was skipped */
1051 if (!read_next_frame(oenv, *status, fr))
1058 /* We need the number of atoms for random-access XTC searching, even when
1059 * we don't have access to the actual frame data.
1061 (*status)->natoms = fr->natoms;
1063 return (fr->natoms > 0);
1066 /***** C O O R D I N A T E S T U F F *****/
1068 int read_first_x(const output_env_t oenv, t_trxstatus **status, const char *fn,
1069 real *t, rvec **x, matrix box)
1073 read_first_frame(oenv, status, fn, &fr, TRX_NEED_X);
1075 snew((*status)->xframe, 1);
1076 (*status)->nxframe = 1;
1077 (*(*status)->xframe) = fr;
1078 *t = (*status)->xframe->time;
1079 *x = (*status)->xframe->x;
1080 copy_mat((*status)->xframe->box, box);
1082 return (*status)->xframe->natoms;
1085 gmx_bool read_next_x(const output_env_t oenv, t_trxstatus *status, real *t,
1086 rvec x[], matrix box)
1090 status->xframe->x = x;
1091 /*xframe[status].x = x;*/
1092 bRet = read_next_frame(oenv, status, status->xframe);
1093 *t = status->xframe->time;
1094 copy_mat(status->xframe->box, box);
1099 void close_trj(t_trxstatus *status)
1101 gmx_tng_close(&status->tng);
1104 gmx_fio_close(status->fio);
1107 /* The memory in status->xframe is lost here,
1108 * but the read_first_x/read_next_x functions are deprecated anyhow.
1109 * read_first_frame/read_next_frame and close_trx should be used.
1114 void rewind_trj(t_trxstatus *status)
1118 gmx_fio_rewind(status->fio);
1121 /***** T O P O L O G Y S T U F F ******/
1123 t_topology *read_top(const char *fn, int *ePBC)
1129 epbc = read_tpx_top(fn, NULL, NULL, &natoms, NULL, NULL, NULL, top);