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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))
193 fprintf(stderr, "\r%-14s %6d time %8.3f ", l, status->__frame,
194 output_env_conv_time(oenv, t));
199 static void printcount(t_trxstatus *status, const gmx_output_env_t *oenv, real t,
203 printcount_(status, oenv, bSkip ? "Skipping frame" : "Reading frame", t);
206 static void printlast(t_trxstatus *status, const gmx_output_env_t *oenv, real t)
208 printcount_(status, oenv, "Last frame", t);
209 fprintf(stderr, "\n");
213 static void printincomp(t_trxstatus *status, t_trxframe *fr)
215 if (fr->not_ok & HEADER_NOT_OK)
217 fprintf(stderr, "WARNING: Incomplete header: nr %d time %g\n",
218 status->__frame+1, fr->time);
222 fprintf(stderr, "WARNING: Incomplete frame: nr %d time %g\n",
223 status->__frame+1, fr->time);
228 int prec2ndec(real prec)
232 gmx_fatal(FARGS, "DEATH HORROR prec (%g) <= 0 in prec2ndec", prec);
235 return (int)(log(prec)/log(10.0)+0.5);
238 real ndec2prec(int ndec)
240 return pow(10.0, ndec);
243 t_fileio *trx_get_fileio(t_trxstatus *status)
248 float trx_get_time_of_final_frame(t_trxstatus *status)
250 t_fileio *stfio = trx_get_fileio(status);
251 int filetype = gmx_fio_getftp(stfio);
255 if (filetype == efXTC)
258 xdr_xtc_get_last_frame_time(gmx_fio_getfp(stfio),
259 gmx_fio_getxdr(stfio),
260 status->natoms, &bOK);
263 gmx_fatal(FARGS, "Error reading last frame. Maybe seek not supported." );
266 else if (filetype == efTNG)
268 tng_trajectory_t tng = status->tng;
271 gmx_fatal(FARGS, "Error opening TNG file.");
273 lasttime = gmx_tng_get_time_of_final_frame(tng);
277 gmx_incons("Only supported for TNG and XTC");
282 void clear_trxframe(t_trxframe *fr, gmx_bool bFirst)
289 fr->bFepState = FALSE;
316 void set_trxframe_ePBC(t_trxframe *fr, int ePBC)
318 fr->bPBC = (ePBC == -1);
322 int write_trxframe_indexed(t_trxstatus *status, const t_trxframe *fr, int nind,
323 const int *ind, gmx_conect gc)
326 rvec *xout = nullptr, *vout = nullptr, *fout = nullptr;
343 else if (status->fio)
345 ftp = gmx_fio_getftp(status->fio);
349 gmx_incons("No input file available");
360 gmx_fatal(FARGS, "Need coordinates to write a %s trajectory",
373 for (i = 0; i < nind; i++)
375 copy_rvec(fr->v[ind[i]], vout[i]);
381 for (i = 0; i < nind; i++)
383 copy_rvec(fr->f[ind[i]], fout[i]);
391 for (i = 0; i < nind; i++)
393 copy_rvec(fr->x[ind[i]], xout[i]);
404 gmx_write_tng_from_trxframe(status->tng, fr, nind);
407 write_xtc(status->fio, nind, fr->step, fr->time, fr->box, xout, prec);
410 gmx_trr_write_frame(status->fio, nframes_read(status),
411 fr->time, fr->step, fr->box, nind, xout, vout, fout);
419 gmx_fatal(FARGS, "Can not write a %s file without atom names",
422 sprintf(title, "frame t= %.3f", fr->time);
425 write_hconf_indexed_p(gmx_fio_getfp(status->fio), title, fr->atoms, nind, ind,
426 fr->x, fr->bV ? fr->v : nullptr, fr->box);
430 write_pdbfile_indexed(gmx_fio_getfp(status->fio), title, fr->atoms,
431 fr->x, -1, fr->box, ' ', fr->step, nind, ind, gc, TRUE);
435 write_g96_conf(gmx_fio_getfp(status->fio), 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), 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);
635 t_trxstatus *open_trx(const char *outfile, const char *filemode)
638 if (filemode[0] != 'w' && filemode[0] != 'a' && filemode[1] != '+')
640 gmx_fatal(FARGS, "Sorry, write_trx can only write");
646 stat->fio = gmx_fio_open(outfile, filemode);
650 static gmx_bool gmx_next_frame(t_trxstatus *status, t_trxframe *fr)
657 if (gmx_trr_read_frame_header(status->fio, &sh, &bOK))
659 fr->bDouble = sh.bDouble;
660 fr->natoms = sh.natoms;
666 fr->bFepState = TRUE;
667 fr->lambda = sh.lambda;
668 fr->bBox = sh.box_size > 0;
669 if (status->flags & (TRX_READ_X | TRX_NEED_X))
671 if (fr->x == nullptr)
673 snew(fr->x, sh.natoms);
675 fr->bX = sh.x_size > 0;
677 if (status->flags & (TRX_READ_V | TRX_NEED_V))
679 if (fr->v == nullptr)
681 snew(fr->v, sh.natoms);
683 fr->bV = sh.v_size > 0;
685 if (status->flags & (TRX_READ_F | TRX_NEED_F))
687 if (fr->f == nullptr)
689 snew(fr->f, sh.natoms);
691 fr->bF = sh.f_size > 0;
693 if (gmx_trr_read_frame_data(status->fio, &sh, fr->box, fr->x, fr->v, fr->f))
699 fr->not_ok = DATA_NOT_OK;
705 fr->not_ok = HEADER_NOT_OK;
711 static gmx_bool pdb_next_x(t_trxstatus *status, FILE *fp, t_trxframe *fr)
716 // Initiate model_nr to -1 rather than NOTSET.
717 // It is not worthwhile introducing extra variables in the
718 // read_pdbfile call to verify that a model_nr was read.
719 int ePBC, model_nr = -1, na;
720 char title[STRLEN], *time;
723 atoms.nr = fr->natoms;
724 atoms.atom = nullptr;
725 atoms.pdbinfo = nullptr;
726 /* the other pointers in atoms should not be accessed if these are NULL */
729 na = read_pdbfile(fp, title, &model_nr, &atoms, symtab, fr->x, &ePBC, boxpdb, TRUE, nullptr);
732 set_trxframe_ePBC(fr, ePBC);
733 if (nframes_read(status) == 0)
735 fprintf(stderr, " '%s', %d atoms\n", title, fr->natoms);
740 fr->bBox = (boxpdb[XX][XX] != 0.0);
743 copy_mat(boxpdb, fr->box);
751 time = std::strstr(title, " t= ");
755 sscanf(time+4, "%lf", &dbl);
756 fr->time = (real)dbl;
761 /* this is a bit dirty, but it will work: if no time is read from
762 comment line in pdb file, set time to current frame number */
765 fr->time = (real)fr->step;
769 fr->time = (real)nframes_read(status);
778 if (na != fr->natoms)
780 gmx_fatal(FARGS, "Number of atoms in pdb frame %d is %d instead of %d",
781 nframes_read(status), na, fr->natoms);
787 static int pdb_first_x(t_trxstatus *status, FILE *fp, t_trxframe *fr)
791 fprintf(stderr, "Reading frames from pdb file");
793 get_pdb_coordnum(fp, &fr->natoms);
796 gmx_fatal(FARGS, "\nNo coordinates in pdb file\n");
799 snew(fr->x, fr->natoms);
800 pdb_next_x(status, fp, fr);
805 gmx_bool read_next_frame(const gmx_output_env_t *oenv, t_trxstatus *status, t_trxframe *fr)
809 gmx_bool bOK, bRet, bMissingData = FALSE, bSkip = FALSE;
817 clear_trxframe(fr, FALSE);
821 /* Special treatment for TNG files */
826 ftp = gmx_fio_getftp(status->fio);
831 bRet = gmx_next_frame(status, fr);
834 /* Checkpoint files can not contain mulitple frames */
841 read_g96_conf(gmx_fio_getfp(status->fio), nullptr, fr,
842 symtab, status->persistent_line);
844 bRet = (fr->natoms > 0);
848 if (bTimeSet(TBEGIN) && (status->tf < rTimeValue(TBEGIN)))
850 if (xtc_seek_time(status->fio, rTimeValue(TBEGIN), fr->natoms, TRUE))
852 gmx_fatal(FARGS, "Specified frame (time %f) doesn't exist or file corrupt/inconsistent.",
857 bRet = read_next_xtc(status->fio, fr->natoms, &fr->step, &fr->time, fr->box,
858 fr->x, &fr->prec, &bOK);
859 fr->bPrec = (bRet && fr->prec > 0);
866 /* Actually the header could also be not ok,
867 but from bOK from read_next_xtc this can't be distinguished */
868 fr->not_ok = DATA_NOT_OK;
872 bRet = gmx_read_next_tng_frame(status->tng, fr, nullptr, 0);
875 bRet = pdb_next_x(status, gmx_fio_getfp(status->fio), fr);
878 bRet = gro_next_x_or_v(gmx_fio_getfp(status->fio), fr);
882 bRet = read_next_vmd_frame(status->vmdplugin, fr);
884 gmx_fatal(FARGS, "DEATH HORROR in read_next_frame ftp=%s,status=%s",
885 ftp2ext(gmx_fio_getftp(status->fio)),
886 gmx_fio_getname(status->fio));
889 status->tf = fr->time;
893 bMissingData = (((status->flags & TRX_NEED_X) && !fr->bX) ||
894 ((status->flags & TRX_NEED_V) && !fr->bV) ||
895 ((status->flags & TRX_NEED_F) && !fr->bF));
899 ct = check_times2(fr->time, status->t0, fr->bDouble);
900 if (ct == 0 || ((status->flags & TRX_DONT_SKIP) && ct < 0))
902 printcount(status, oenv, fr->time, FALSE);
910 printcount(status, oenv, fr->time, TRUE);
917 while (bRet && (bMissingData || bSkip));
921 printlast(status, oenv, pt);
924 printincomp(status, fr);
931 int read_first_frame(const gmx_output_env_t *oenv, t_trxstatus **status,
932 const char *fn, t_trxframe *fr, int flags)
935 gmx_bool bFirst, bOK;
936 int ftp = fn2ftp(fn);
938 clear_trxframe(fr, TRUE);
944 status_init( *status );
946 (*status)->flags = flags;
950 /* Special treatment for TNG files */
951 gmx_tng_open(fn, 'r', &(*status)->tng);
955 fio = (*status)->fio = gmx_fio_open(fn, "r");
962 read_checkpoint_trxframe(fio, fr);
967 /* Can not rewind a compressed file, so open it twice */
968 if (!(*status)->persistent_line)
970 /* allocate the persistent line */
971 snew((*status)->persistent_line, STRLEN+1);
976 read_g96_conf(gmx_fio_getfp(fio), fn, fr, symtab, (*status)->persistent_line);
979 clear_trxframe(fr, FALSE);
980 if (flags & (TRX_READ_X | TRX_NEED_X))
982 snew(fr->x, fr->natoms);
984 if (flags & (TRX_READ_V | TRX_NEED_V))
986 snew(fr->v, fr->natoms);
988 (*status)->fio = gmx_fio_open(fn, "r");
992 if (read_first_xtc(fio, &fr->natoms, &fr->step, &fr->time, fr->box, &fr->x,
993 &fr->prec, &bOK) == 0)
995 GMX_RELEASE_ASSERT(!bOK, "Inconsistent results - OK status from read_first_xtc, but 0 atom coords read");
996 fr->not_ok = DATA_NOT_OK;
1001 printincomp(*status, fr);
1005 fr->bPrec = (fr->prec > 0);
1010 printcount(*status, oenv, fr->time, FALSE);
1016 if (!gmx_read_next_tng_frame((*status)->tng, fr, nullptr, 0))
1018 fr->not_ok = DATA_NOT_OK;
1020 printincomp(*status, fr);
1024 printcount(*status, oenv, fr->time, FALSE);
1029 pdb_first_x(*status, gmx_fio_getfp(fio), fr);
1032 printcount(*status, oenv, fr->time, FALSE);
1037 if (gro_first_x_or_v(gmx_fio_getfp(fio), fr))
1039 printcount(*status, oenv, fr->time, FALSE);
1045 fprintf(stderr, "The file format of %s is not a known trajectory format to GROMACS.\n"
1046 "Please make sure that the file is a trajectory!\n"
1047 "GROMACS will now assume it to be a trajectory and will try to open it using the VMD plug-ins.\n"
1048 "This will only work in case the VMD plugins are found and it is a trajectory format supported by VMD.\n", fn);
1049 gmx_fio_fp_close(fio); /*only close the file without removing FIO entry*/
1050 if (!read_first_vmd_frame(fn, &(*status)->vmdplugin, fr))
1052 gmx_fatal(FARGS, "Not supported in read_first_frame: %s", fn);
1055 gmx_fatal(FARGS, "Not supported in read_first_frame: %s. Please make sure that the file is a trajectory.\n"
1056 "GROMACS is not compiled with plug-in support. Thus it cannot read non-GROMACS trajectory formats using the VMD plug-ins.\n"
1057 "Please compile with plug-in support if you want to read non-GROMACS trajectory formats.\n", fn);
1061 (*status)->tf = fr->time;
1063 /* Return FALSE if we read a frame that's past the set ending time. */
1064 if (!bFirst && (!(flags & TRX_DONT_SKIP) && check_times(fr->time) > 0))
1066 (*status)->t0 = fr->time;
1071 (!(flags & TRX_DONT_SKIP) && check_times(fr->time) < 0))
1073 /* Read a frame when no frame was read or the first was skipped */
1074 if (!read_next_frame(oenv, *status, fr))
1079 (*status)->t0 = fr->time;
1081 /* We need the number of atoms for random-access XTC searching, even when
1082 * we don't have access to the actual frame data.
1084 (*status)->natoms = fr->natoms;
1086 return (fr->natoms > 0);
1089 /***** C O O R D I N A T E S T U F F *****/
1091 int read_first_x(const gmx_output_env_t *oenv, t_trxstatus **status, const char *fn,
1092 real *t, rvec **x, matrix box)
1096 read_first_frame(oenv, status, fn, &fr, TRX_NEED_X);
1098 snew((*status)->xframe, 1);
1099 (*(*status)->xframe) = fr;
1100 *t = (*status)->xframe->time;
1101 *x = (*status)->xframe->x;
1102 copy_mat((*status)->xframe->box, box);
1104 return (*status)->xframe->natoms;
1107 gmx_bool read_next_x(const gmx_output_env_t *oenv, t_trxstatus *status, real *t,
1108 rvec x[], matrix box)
1112 status->xframe->x = x;
1113 /*xframe[status].x = x;*/
1114 bRet = read_next_frame(oenv, status, status->xframe);
1115 *t = status->xframe->time;
1116 copy_mat(status->xframe->box, box);
1121 void close_trj(t_trxstatus *status)
1123 if (status == nullptr)
1127 gmx_tng_close(&status->tng);
1130 gmx_fio_close(status->fio);
1133 /* The memory in status->xframe is lost here,
1134 * but the read_first_x/read_next_x functions are deprecated anyhow.
1135 * read_first_frame/read_next_frame and close_trx should be used.
1140 void rewind_trj(t_trxstatus *status)
1144 gmx_fio_rewind(status->fio);
1147 /***** T O P O L O G Y S T U F F ******/
1149 t_topology *read_top(const char *fn, int *ePBC)
1155 epbc = read_tpx_top(fn, nullptr, nullptr, &natoms, nullptr, nullptr, top);