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47 #include "gromacs/fileio/checkpoint.h"
48 #include "gromacs/fileio/confio.h"
49 #include "gromacs/fileio/filetypes.h"
50 #include "gromacs/fileio/g96io.h"
51 #include "gromacs/fileio/gmxfio.h"
52 #include "gromacs/fileio/gmxfio-xdr.h"
53 #include "gromacs/fileio/groio.h"
54 #include "gromacs/fileio/oenv.h"
55 #include "gromacs/fileio/pdbio.h"
56 #include "gromacs/fileio/timecontrol.h"
57 #include "gromacs/fileio/tngio.h"
58 #include "gromacs/fileio/tpxio.h"
59 #include "gromacs/fileio/trrio.h"
60 #include "gromacs/fileio/xdrf.h"
61 #include "gromacs/fileio/xtcio.h"
62 #include "gromacs/math/vec.h"
63 #include "gromacs/mdtypes/md_enums.h"
64 #include "gromacs/topology/atoms.h"
65 #include "gromacs/topology/symtab.h"
66 #include "gromacs/topology/topology.h"
67 #include "gromacs/trajectory/trajectoryframe.h"
68 #include "gromacs/utility/fatalerror.h"
69 #include "gromacs/utility/futil.h"
70 #include "gromacs/utility/gmxassert.h"
71 #include "gromacs/utility/smalloc.h"
74 #include "gromacs/fileio/vmdio.h"
77 /* defines for frame counter output */
84 int flags; /* flags for read_first/next_frame */
86 real t0; /* time of the first frame, needed *
87 * for skipping frames with -dt */
88 real tf; /* internal frame time */
95 char *persistent_line; /* Persistent line for reading g96 trajectories */
97 gmx_vmdplugin_t *vmdplugin;
101 /* utility functions */
103 gmx_bool bRmod_fd(double a, double b, double c, gmx_bool bDouble)
108 tol = 2*(bDouble ? GMX_DOUBLE_EPS : GMX_FLOAT_EPS);
110 iq = (int)((a - b + tol*a)/c);
112 if (fabs(a - b - c*iq) <= tol*fabs(a))
124 int check_times2(real t, real t0, gmx_bool bDouble)
129 /* since t is float, we can not use double precision for bRmod */
134 if ((!bTimeSet(TBEGIN) || (t >= rTimeValue(TBEGIN))) &&
135 (!bTimeSet(TEND) || (t <= rTimeValue(TEND))))
137 if (bTimeSet(TDELTA) && !bRmod_fd(t, t0, rTimeValue(TDELTA), bDouble))
146 else if (bTimeSet(TEND) && (t >= rTimeValue(TEND)))
152 fprintf(debug, "t=%g, t0=%g, b=%g, e=%g, dt=%g: r=%d\n",
153 t, t0, rTimeValue(TBEGIN), rTimeValue(TEND), rTimeValue(TDELTA), r);
158 int check_times(real t)
160 return check_times2(t, t, FALSE);
163 static void initcount(t_trxstatus *status)
165 status->__frame = -1;
168 static void status_init(t_trxstatus *status)
171 status->xframe = nullptr;
172 status->fio = nullptr;
173 status->__frame = -1;
176 status->persistent_line = nullptr;
177 status->tng = nullptr;
181 int nframes_read(t_trxstatus *status)
183 return status->__frame;
186 static void printcount_(t_trxstatus *status, const gmx_output_env_t *oenv,
187 const char *l, real t)
189 if ((status->__frame < 2*SKIP1 || status->__frame % SKIP1 == 0) &&
190 (status->__frame < 2*SKIP2 || status->__frame % SKIP2 == 0) &&
191 (status->__frame < 2*SKIP3 || status->__frame % SKIP3 == 0) &&
192 output_env_get_trajectory_io_verbosity(oenv) != 0)
194 fprintf(stderr, "\r%-14s %6d time %8.3f ", l, status->__frame,
195 output_env_conv_time(oenv, t));
200 static void printcount(t_trxstatus *status, const gmx_output_env_t *oenv, real t,
204 printcount_(status, oenv, bSkip ? "Skipping frame" : "Reading frame", t);
207 static void printlast(t_trxstatus *status, const gmx_output_env_t *oenv, real t)
209 printcount_(status, oenv, "Last frame", t);
210 fprintf(stderr, "\n");
214 static void printincomp(t_trxstatus *status, t_trxframe *fr)
216 if (fr->not_ok & HEADER_NOT_OK)
218 fprintf(stderr, "WARNING: Incomplete header: nr %d time %g\n",
219 status->__frame+1, fr->time);
223 fprintf(stderr, "WARNING: Incomplete frame: nr %d time %g\n",
224 status->__frame+1, fr->time);
229 int prec2ndec(real prec)
233 gmx_fatal(FARGS, "DEATH HORROR prec (%g) <= 0 in prec2ndec", prec);
236 return (int)(log(prec)/log(10.0)+0.5);
239 real ndec2prec(int ndec)
241 return pow(10.0, ndec);
244 t_fileio *trx_get_fileio(t_trxstatus *status)
249 float trx_get_time_of_final_frame(t_trxstatus *status)
251 t_fileio *stfio = trx_get_fileio(status);
252 int filetype = gmx_fio_getftp(stfio);
256 if (filetype == efXTC)
259 xdr_xtc_get_last_frame_time(gmx_fio_getfp(stfio),
260 gmx_fio_getxdr(stfio),
261 status->natoms, &bOK);
264 gmx_fatal(FARGS, "Error reading last frame. Maybe seek not supported." );
267 else if (filetype == efTNG)
269 tng_trajectory_t tng = status->tng;
272 gmx_fatal(FARGS, "Error opening TNG file.");
274 lasttime = gmx_tng_get_time_of_final_frame(tng);
278 gmx_incons("Only supported for TNG and XTC");
283 void clear_trxframe(t_trxframe *fr, gmx_bool bFirst)
289 fr->bFepState = FALSE;
315 void set_trxframe_ePBC(t_trxframe *fr, int ePBC)
317 fr->bPBC = (ePBC == -1);
321 int write_trxframe_indexed(t_trxstatus *status, const t_trxframe *fr, int nind,
322 const int *ind, gmx_conect gc)
325 rvec *xout = nullptr, *vout = nullptr, *fout = nullptr;
342 else if (status->fio)
344 ftp = gmx_fio_getftp(status->fio);
348 gmx_incons("No input file available");
359 gmx_fatal(FARGS, "Need coordinates to write a %s trajectory",
372 for (i = 0; i < nind; i++)
374 copy_rvec(fr->v[ind[i]], vout[i]);
380 for (i = 0; i < nind; i++)
382 copy_rvec(fr->f[ind[i]], fout[i]);
390 for (i = 0; i < nind; i++)
392 copy_rvec(fr->x[ind[i]], xout[i]);
403 gmx_write_tng_from_trxframe(status->tng, fr, nind);
406 write_xtc(status->fio, nind, fr->step, fr->time, fr->box, xout, prec);
409 gmx_trr_write_frame(status->fio, nframes_read(status),
410 fr->time, fr->step, fr->box, nind, xout, vout, fout);
418 gmx_fatal(FARGS, "Can not write a %s file without atom names",
421 sprintf(title, "frame t= %.3f", fr->time);
424 write_hconf_indexed_p(gmx_fio_getfp(status->fio), title, fr->atoms, nind, ind,
425 fr->x, fr->bV ? fr->v : nullptr, fr->box);
429 write_pdbfile_indexed(gmx_fio_getfp(status->fio), title, fr->atoms,
430 fr->x, -1, fr->box, ' ', fr->step, nind, ind, gc, TRUE);
434 sprintf(title, "frame t= %.3f", fr->time);
435 write_g96_conf(gmx_fio_getfp(status->fio), title, fr, nind, ind);
438 gmx_fatal(FARGS, "Sorry, write_trxframe_indexed can not write %s",
466 void trjtools_gmx_prepare_tng_writing(const char *filename,
472 const gmx_mtop_t *mtop,
474 const char *index_group_name)
476 if (filemode != 'w' && filemode != 'a')
478 gmx_incons("Sorry, can only prepare for TNG output.");
489 gmx_prepare_tng_writing(filename,
498 else if (efTNG == fn2ftp(infile))
500 tng_trajectory_t tng_in;
501 gmx_tng_open(infile, 'r', &tng_in);
503 gmx_prepare_tng_writing(filename,
514 void write_tng_frame(t_trxstatus *status,
517 gmx_write_tng_from_trxframe(status->tng, frame, -1);
520 int write_trxframe(t_trxstatus *status, t_trxframe *fr, gmx_conect gc)
536 gmx_tng_set_compression_precision(status->tng, prec);
537 write_tng_frame(status, fr);
542 switch (gmx_fio_getftp(status->fio))
549 gmx_fatal(FARGS, "Need coordinates to write a %s trajectory",
550 ftp2ext(gmx_fio_getftp(status->fio)));
555 switch (gmx_fio_getftp(status->fio))
558 write_xtc(status->fio, fr->natoms, fr->step, fr->time, fr->box, fr->x, prec);
561 gmx_trr_write_frame(status->fio, fr->step, fr->time, fr->lambda, fr->box, fr->natoms,
562 fr->bX ? fr->x : nullptr, fr->bV ? fr->v : nullptr, fr->bF ? fr->f : nullptr);
570 gmx_fatal(FARGS, "Can not write a %s file without atom names",
571 ftp2ext(gmx_fio_getftp(status->fio)));
573 sprintf(title, "frame t= %.3f", fr->time);
574 if (gmx_fio_getftp(status->fio) == efGRO)
576 write_hconf_p(gmx_fio_getfp(status->fio), title, fr->atoms,
577 fr->x, fr->bV ? fr->v : nullptr, fr->box);
581 write_pdbfile(gmx_fio_getfp(status->fio), title,
582 fr->atoms, fr->x, fr->bPBC ? fr->ePBC : -1, fr->box,
583 ' ', fr->step, gc, TRUE);
587 write_g96_conf(gmx_fio_getfp(status->fio), title, fr, -1, nullptr);
590 gmx_fatal(FARGS, "Sorry, write_trxframe can not write %s",
591 ftp2ext(gmx_fio_getftp(status->fio)));
598 int write_trx(t_trxstatus *status, int nind, const int *ind, const t_atoms *atoms,
599 int step, real time, matrix box, rvec x[], rvec *v,
604 clear_trxframe(&fr, TRUE);
609 fr.bAtoms = atoms != nullptr;
610 fr.atoms = const_cast<t_atoms *>(atoms);
613 fr.bV = v != nullptr;
616 copy_mat(box, fr.box);
618 return write_trxframe_indexed(status, &fr, nind, ind, gc);
621 void close_trx(t_trxstatus *status)
623 if (status == nullptr)
627 gmx_tng_close(&status->tng);
630 gmx_fio_close(status->fio);
632 sfree(status->persistent_line);
634 sfree(status->vmdplugin);
636 /* The memory in status->xframe is lost here,
637 * but the read_first_x/read_next_x functions are deprecated anyhow.
638 * read_first_frame/read_next_frame and close_trx should be used.
643 t_trxstatus *open_trx(const char *outfile, const char *filemode)
646 if (filemode[0] != 'w' && filemode[0] != 'a' && filemode[1] != '+')
648 gmx_fatal(FARGS, "Sorry, write_trx can only write");
654 stat->fio = gmx_fio_open(outfile, filemode);
658 static gmx_bool gmx_next_frame(t_trxstatus *status, t_trxframe *fr)
665 if (gmx_trr_read_frame_header(status->fio, &sh, &bOK))
667 fr->bDouble = sh.bDouble;
668 fr->natoms = sh.natoms;
674 fr->bFepState = TRUE;
675 fr->lambda = sh.lambda;
676 fr->bBox = sh.box_size > 0;
677 if (status->flags & (TRX_READ_X | TRX_NEED_X))
679 if (fr->x == nullptr)
681 snew(fr->x, sh.natoms);
683 fr->bX = sh.x_size > 0;
685 if (status->flags & (TRX_READ_V | TRX_NEED_V))
687 if (fr->v == nullptr)
689 snew(fr->v, sh.natoms);
691 fr->bV = sh.v_size > 0;
693 if (status->flags & (TRX_READ_F | TRX_NEED_F))
695 if (fr->f == nullptr)
697 snew(fr->f, sh.natoms);
699 fr->bF = sh.f_size > 0;
701 if (gmx_trr_read_frame_data(status->fio, &sh, fr->box, fr->x, fr->v, fr->f))
707 fr->not_ok = DATA_NOT_OK;
713 fr->not_ok = HEADER_NOT_OK;
719 static gmx_bool pdb_next_x(t_trxstatus *status, FILE *fp, t_trxframe *fr)
724 // Initiate model_nr to -1 rather than NOTSET.
725 // It is not worthwhile introducing extra variables in the
726 // read_pdbfile call to verify that a model_nr was read.
727 int ePBC, model_nr = -1, na;
728 char title[STRLEN], *time;
731 atoms.nr = fr->natoms;
732 atoms.atom = nullptr;
733 atoms.pdbinfo = nullptr;
734 /* the other pointers in atoms should not be accessed if these are NULL */
737 na = read_pdbfile(fp, title, &model_nr, &atoms, symtab, fr->x, &ePBC, boxpdb, TRUE, nullptr);
740 set_trxframe_ePBC(fr, ePBC);
741 if (nframes_read(status) == 0)
743 fprintf(stderr, " '%s', %d atoms\n", title, fr->natoms);
748 fr->bBox = (boxpdb[XX][XX] != 0.0);
751 copy_mat(boxpdb, fr->box);
759 time = std::strstr(title, " t= ");
763 sscanf(time+4, "%lf", &dbl);
764 fr->time = (real)dbl;
769 /* this is a bit dirty, but it will work: if no time is read from
770 comment line in pdb file, set time to current frame number */
773 fr->time = (real)fr->step;
777 fr->time = (real)nframes_read(status);
786 if (na != fr->natoms)
788 gmx_fatal(FARGS, "Number of atoms in pdb frame %d is %d instead of %d",
789 nframes_read(status), na, fr->natoms);
795 static int pdb_first_x(t_trxstatus *status, FILE *fp, t_trxframe *fr)
799 fprintf(stderr, "Reading frames from pdb file");
801 get_pdb_coordnum(fp, &fr->natoms);
804 gmx_fatal(FARGS, "\nNo coordinates in pdb file\n");
807 snew(fr->x, fr->natoms);
808 pdb_next_x(status, fp, fr);
813 gmx_bool read_next_frame(const gmx_output_env_t *oenv, t_trxstatus *status, t_trxframe *fr)
817 gmx_bool bOK, bRet, bMissingData = FALSE, bSkip = FALSE;
825 clear_trxframe(fr, FALSE);
829 /* Special treatment for TNG files */
834 ftp = gmx_fio_getftp(status->fio);
839 bRet = gmx_next_frame(status, fr);
842 /* Checkpoint files can not contain mulitple frames */
846 t_symtab *symtab = nullptr;
847 read_g96_conf(gmx_fio_getfp(status->fio), nullptr, nullptr, fr,
848 symtab, status->persistent_line);
849 bRet = (fr->natoms > 0);
853 if (bTimeSet(TBEGIN) && (status->tf < rTimeValue(TBEGIN)))
855 if (xtc_seek_time(status->fio, rTimeValue(TBEGIN), fr->natoms, TRUE))
857 gmx_fatal(FARGS, "Specified frame (time %f) doesn't exist or file corrupt/inconsistent.",
862 bRet = read_next_xtc(status->fio, fr->natoms, &fr->step, &fr->time, fr->box,
863 fr->x, &fr->prec, &bOK);
864 fr->bPrec = (bRet && fr->prec > 0);
871 /* Actually the header could also be not ok,
872 but from bOK from read_next_xtc this can't be distinguished */
873 fr->not_ok = DATA_NOT_OK;
877 bRet = gmx_read_next_tng_frame(status->tng, fr, nullptr, 0);
880 bRet = pdb_next_x(status, gmx_fio_getfp(status->fio), fr);
883 bRet = gro_next_x_or_v(gmx_fio_getfp(status->fio), fr);
887 bRet = read_next_vmd_frame(status->vmdplugin, fr);
889 gmx_fatal(FARGS, "DEATH HORROR in read_next_frame ftp=%s,status=%s",
890 ftp2ext(gmx_fio_getftp(status->fio)),
891 gmx_fio_getname(status->fio));
894 status->tf = fr->time;
898 bMissingData = (((status->flags & TRX_NEED_X) && !fr->bX) ||
899 ((status->flags & TRX_NEED_V) && !fr->bV) ||
900 ((status->flags & TRX_NEED_F) && !fr->bF));
904 ct = check_times2(fr->time, status->t0, fr->bDouble);
905 if (ct == 0 || ((status->flags & TRX_DONT_SKIP) && ct < 0))
907 printcount(status, oenv, fr->time, FALSE);
915 printcount(status, oenv, fr->time, TRUE);
922 while (bRet && (bMissingData || bSkip));
926 printlast(status, oenv, pt);
929 printincomp(status, fr);
936 int read_first_frame(const gmx_output_env_t *oenv, t_trxstatus **status,
937 const char *fn, t_trxframe *fr, int flags)
939 t_fileio *fio = nullptr;
940 gmx_bool bFirst, bOK;
941 int ftp = fn2ftp(fn);
943 clear_trxframe(fr, TRUE);
949 status_init( *status );
951 (*status)->flags = flags;
955 /* Special treatment for TNG files */
956 gmx_tng_open(fn, 'r', &(*status)->tng);
960 fio = (*status)->fio = gmx_fio_open(fn, "r");
967 read_checkpoint_trxframe(fio, fr);
972 /* Can not rewind a compressed file, so open it twice */
973 if (!(*status)->persistent_line)
975 /* allocate the persistent line */
976 snew((*status)->persistent_line, STRLEN+1);
978 t_symtab *symtab = nullptr;
979 read_g96_conf(gmx_fio_getfp(fio), fn, nullptr, fr, symtab, (*status)->persistent_line);
981 clear_trxframe(fr, FALSE);
982 if (flags & (TRX_READ_X | TRX_NEED_X))
984 snew(fr->x, fr->natoms);
986 if (flags & (TRX_READ_V | TRX_NEED_V))
988 snew(fr->v, fr->natoms);
990 (*status)->fio = gmx_fio_open(fn, "r");
994 if (read_first_xtc(fio, &fr->natoms, &fr->step, &fr->time, fr->box, &fr->x,
995 &fr->prec, &bOK) == 0)
997 GMX_RELEASE_ASSERT(!bOK, "Inconsistent results - OK status from read_first_xtc, but 0 atom coords read");
998 fr->not_ok = DATA_NOT_OK;
1003 printincomp(*status, fr);
1007 fr->bPrec = (fr->prec > 0);
1012 printcount(*status, oenv, fr->time, FALSE);
1018 if (!gmx_read_next_tng_frame((*status)->tng, fr, nullptr, 0))
1020 fr->not_ok = DATA_NOT_OK;
1022 printincomp(*status, fr);
1026 printcount(*status, oenv, fr->time, FALSE);
1031 pdb_first_x(*status, gmx_fio_getfp(fio), fr);
1034 printcount(*status, oenv, fr->time, FALSE);
1039 if (gro_first_x_or_v(gmx_fio_getfp(fio), fr))
1041 printcount(*status, oenv, fr->time, FALSE);
1047 fprintf(stderr, "The file format of %s is not a known trajectory format to GROMACS.\n"
1048 "Please make sure that the file is a trajectory!\n"
1049 "GROMACS will now assume it to be a trajectory and will try to open it using the VMD plug-ins.\n"
1050 "This will only work in case the VMD plugins are found and it is a trajectory format supported by VMD.\n", fn);
1051 gmx_fio_fp_close(fio); /*only close the file without removing FIO entry*/
1052 if (!read_first_vmd_frame(fn, &(*status)->vmdplugin, fr))
1054 gmx_fatal(FARGS, "Not supported in read_first_frame: %s", fn);
1057 gmx_fatal(FARGS, "Not supported in read_first_frame: %s. Please make sure that the file is a trajectory.\n"
1058 "GROMACS is not compiled with plug-in support. Thus it cannot read non-GROMACS trajectory formats using the VMD plug-ins.\n"
1059 "Please compile with plug-in support if you want to read non-GROMACS trajectory formats.\n", fn);
1063 (*status)->tf = fr->time;
1065 /* Return FALSE if we read a frame that's past the set ending time. */
1066 if (!bFirst && (!(flags & TRX_DONT_SKIP) && check_times(fr->time) > 0))
1068 (*status)->t0 = fr->time;
1073 (!(flags & TRX_DONT_SKIP) && check_times(fr->time) < 0))
1075 /* Read a frame when no frame was read or the first was skipped */
1076 if (!read_next_frame(oenv, *status, fr))
1081 (*status)->t0 = fr->time;
1083 /* We need the number of atoms for random-access XTC searching, even when
1084 * we don't have access to the actual frame data.
1086 (*status)->natoms = fr->natoms;
1088 return (fr->natoms > 0);
1091 /***** C O O R D I N A T E S T U F F *****/
1093 int read_first_x(const gmx_output_env_t *oenv, t_trxstatus **status, const char *fn,
1094 real *t, rvec **x, matrix box)
1098 read_first_frame(oenv, status, fn, &fr, TRX_NEED_X);
1100 snew((*status)->xframe, 1);
1101 (*(*status)->xframe) = fr;
1102 *t = (*status)->xframe->time;
1103 *x = (*status)->xframe->x;
1104 copy_mat((*status)->xframe->box, box);
1106 return (*status)->xframe->natoms;
1109 gmx_bool read_next_x(const gmx_output_env_t *oenv, t_trxstatus *status, real *t,
1110 rvec x[], matrix box)
1114 status->xframe->x = x;
1115 /*xframe[status].x = x;*/
1116 bRet = read_next_frame(oenv, status, status->xframe);
1117 *t = status->xframe->time;
1118 copy_mat(status->xframe->box, box);
1123 void rewind_trj(t_trxstatus *status)
1127 gmx_fio_rewind(status->fio);
1130 /***** T O P O L O G Y S T U F F ******/
1132 t_topology *read_top(const char *fn, int *ePBC)
1138 epbc = read_tpx_top(fn, nullptr, nullptr, &natoms, nullptr, nullptr, top);