2 * This file is part of the GROMACS molecular simulation package.
4 * Copyright (c) 1991-2000, University of Groningen, The Netherlands.
5 * Copyright (c) 2001-2004, The GROMACS development team.
6 * Copyright (c) 2013,2014, by the GROMACS development team, led by
7 * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
8 * and including many others, as listed in the AUTHORS file in the
9 * top-level source directory and at http://www.gromacs.org.
11 * GROMACS is free software; you can redistribute it and/or
12 * modify it under the terms of the GNU Lesser General Public License
13 * as published by the Free Software Foundation; either version 2.1
14 * of the License, or (at your option) any later version.
16 * GROMACS is distributed in the hope that it will be useful,
17 * but WITHOUT ANY WARRANTY; without even the implied warranty of
18 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
19 * Lesser General Public License for more details.
21 * You should have received a copy of the GNU Lesser General Public
22 * License along with GROMACS; if not, see
23 * http://www.gnu.org/licenses, or write to the Free Software Foundation,
24 * Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
26 * If you want to redistribute modifications to GROMACS, please
27 * consider that scientific software is very special. Version
28 * control is crucial - bugs must be traceable. We will be happy to
29 * consider code for inclusion in the official distribution, but
30 * derived work must not be called official GROMACS. Details are found
31 * in the README & COPYING files - if they are missing, get the
32 * official version at http://www.gromacs.org.
34 * To help us fund GROMACS development, we humbly ask that you cite
35 * the research papers on the package. Check out http://www.gromacs.org.
47 #ifdef GMX_USE_PLUGINS
50 #include "gromacs/utility/smalloc.h"
56 #include "tngio_for_tools.h"
58 #include "gromacs/math/vec.h"
59 #include "gromacs/utility/futil.h"
63 #include "checkpoint.h"
66 #include "gromacs/fileio/timecontrol.h"
67 #include "gromacs/utility/fatalerror.h"
69 /* defines for frame counter output */
84 char *persistent_line; /* Persistent line for reading g96 trajectories */
87 /* utility functions */
89 gmx_bool bRmod_fd(double a, double b, double c, gmx_bool bDouble)
94 tol = 2*(bDouble ? GMX_DOUBLE_EPS : GMX_FLOAT_EPS);
96 iq = (int)((a - b + tol*a)/c);
98 if (fabs(a - b - c*iq) <= tol*fabs(a))
110 int check_times2(real t, real t0, gmx_bool bDouble)
115 /* since t is float, we can not use double precision for bRmod */
120 if ((!bTimeSet(TBEGIN) || (t >= rTimeValue(TBEGIN))) &&
121 (!bTimeSet(TEND) || (t <= rTimeValue(TEND))))
123 if (bTimeSet(TDELTA) && !bRmod_fd(t, t0, rTimeValue(TDELTA), bDouble))
132 else if (bTimeSet(TEND) && (t >= rTimeValue(TEND)))
138 fprintf(debug, "t=%g, t0=%g, b=%g, e=%g, dt=%g: r=%d\n",
139 t, t0, rTimeValue(TBEGIN), rTimeValue(TEND), rTimeValue(TDELTA), r);
144 int check_times(real t)
146 return check_times2(t, t, FALSE);
149 static void initcount(t_trxstatus *status)
151 status->__frame = -1;
154 static void status_init(t_trxstatus *status)
157 status->xframe = NULL;
159 status->__frame = -1;
160 status->persistent_line = NULL;
165 int nframes_read(t_trxstatus *status)
167 return status->__frame;
170 static void printcount_(t_trxstatus *status, const output_env_t oenv,
171 const char *l, real t)
173 if ((status->__frame < 2*SKIP1 || status->__frame % SKIP1 == 0) &&
174 (status->__frame < 2*SKIP2 || status->__frame % SKIP2 == 0) &&
175 (status->__frame < 2*SKIP3 || status->__frame % SKIP3 == 0))
177 fprintf(stderr, "\r%-14s %6d time %8.3f ", l, status->__frame,
178 output_env_conv_time(oenv, t));
182 static void printcount(t_trxstatus *status, const output_env_t oenv, real t,
186 printcount_(status, oenv, bSkip ? "Skipping frame" : "Reading frame", t);
189 static void printlast(t_trxstatus *status, const output_env_t oenv, real t)
191 printcount_(status, oenv, "Last frame", t);
192 fprintf(stderr, "\n");
195 static void printincomp(t_trxstatus *status, t_trxframe *fr)
197 if (fr->not_ok & HEADER_NOT_OK)
199 fprintf(stderr, "WARNING: Incomplete header: nr %d time %g\n",
200 status->__frame+1, fr->time);
204 fprintf(stderr, "WARNING: Incomplete frame: nr %d time %g\n",
205 status->__frame+1, fr->time);
209 int prec2ndec(real prec)
213 gmx_fatal(FARGS, "DEATH HORROR prec (%g) <= 0 in prec2ndec", prec);
216 return (int)(log(prec)/log(10.0)+0.5);
219 real ndec2prec(int ndec)
221 return pow(10.0, ndec);
224 t_fileio *trx_get_fileio(t_trxstatus *status)
229 float trx_get_time_of_final_frame(t_trxstatus *status)
231 t_fileio *stfio = trx_get_fileio(status);
232 int filetype = gmx_fio_getftp(stfio);
236 if (filetype == efXTC)
239 xdr_xtc_get_last_frame_time(gmx_fio_getfp(stfio),
240 gmx_fio_getxdr(stfio),
241 status->xframe->natoms, &bOK);
244 gmx_fatal(FARGS, "Error reading last frame. Maybe seek not supported." );
247 else if (filetype == efTNG)
249 tng_trajectory_t tng = status->tng;
252 gmx_fatal(FARGS, "Error opening TNG file.");
254 lasttime = gmx_tng_get_time_of_final_frame(tng);
258 gmx_incons("Only supported for TNG and XTC");
263 void clear_trxframe(t_trxframe *fr, gmx_bool bFirst)
270 fr->bFepState = FALSE;
301 void set_trxframe_ePBC(t_trxframe *fr, int ePBC)
303 fr->bPBC = (ePBC == -1);
307 int write_trxframe_indexed(t_trxstatus *status, t_trxframe *fr, int nind,
308 const atom_id *ind, gmx_conect gc)
311 rvec *xout = NULL, *vout = NULL, *fout = NULL;
328 else if (status->fio)
330 ftp = gmx_fio_getftp(status->fio);
334 gmx_incons("No input file available");
346 gmx_fatal(FARGS, "Need coordinates to write a %s trajectory",
360 for (i = 0; i < nind; i++)
362 copy_rvec(fr->v[ind[i]], vout[i]);
368 for (i = 0; i < nind; i++)
370 copy_rvec(fr->f[ind[i]], fout[i]);
378 for (i = 0; i < nind; i++)
380 copy_rvec(fr->x[ind[i]], xout[i]);
391 gmx_write_tng_from_trxframe(status->tng, fr, nind);
394 write_xtc(status->fio, nind, fr->step, fr->time, fr->box, xout, prec);
398 fwrite_trn(status->fio, nframes_read(status),
399 fr->time, fr->step, fr->box, nind, xout, vout, fout);
407 gmx_fatal(FARGS, "Can not write a %s file without atom names",
410 sprintf(title, "frame t= %.3f", fr->time);
413 write_hconf_indexed_p(gmx_fio_getfp(status->fio), title, fr->atoms, nind, ind,
415 fr->x, fr->bV ? fr->v : NULL, fr->box);
419 write_pdbfile_indexed(gmx_fio_getfp(status->fio), title, fr->atoms,
420 fr->x, -1, fr->box, ' ', fr->step, nind, ind, gc, TRUE);
424 write_g96_conf(gmx_fio_getfp(status->fio), fr, nind, ind);
427 gmx_fatal(FARGS, "Sorry, write_trxframe_indexed can not write %s",
457 void trjtools_gmx_prepare_tng_writing(const char *filename,
463 const gmx_mtop_t *mtop,
464 const atom_id *index,
465 const char *index_group_name)
467 if (filemode != 'w' && filemode != 'a')
469 gmx_incons("Sorry, can only prepare for TNG output.");
480 gmx_prepare_tng_writing(filename,
489 else if (efTNG == fn2ftp(infile))
491 tng_trajectory_t tng_in;
492 gmx_tng_open(infile, 'r', &tng_in);
494 gmx_prepare_tng_writing(filename,
505 void write_tng_frame(t_trxstatus *status,
508 gmx_write_tng_from_trxframe(status->tng, frame, -1);
511 int write_trxframe(t_trxstatus *status, t_trxframe *fr, gmx_conect gc)
527 gmx_tng_set_compression_precision(status->tng, prec);
528 write_tng_frame(status, fr);
533 switch (gmx_fio_getftp(status->fio))
541 gmx_fatal(FARGS, "Need coordinates to write a %s trajectory",
542 ftp2ext(gmx_fio_getftp(status->fio)));
547 switch (gmx_fio_getftp(status->fio))
550 write_xtc(status->fio, fr->natoms, fr->step, fr->time, fr->box, fr->x, prec);
554 fwrite_trn(status->fio, fr->step, fr->time, fr->lambda, fr->box, fr->natoms,
555 fr->bX ? fr->x : NULL, fr->bV ? fr->v : NULL, fr->bF ? fr->f : NULL);
563 gmx_fatal(FARGS, "Can not write a %s file without atom names",
564 ftp2ext(gmx_fio_getftp(status->fio)));
566 sprintf(title, "frame t= %.3f", fr->time);
567 if (gmx_fio_getftp(status->fio) == efGRO)
569 write_hconf_p(gmx_fio_getfp(status->fio), title, fr->atoms,
570 prec2ndec(prec), fr->x, fr->bV ? fr->v : NULL, fr->box);
574 write_pdbfile(gmx_fio_getfp(status->fio), title,
575 fr->atoms, fr->x, fr->bPBC ? fr->ePBC : -1, fr->box,
576 ' ', fr->step, gc, TRUE);
580 write_g96_conf(gmx_fio_getfp(status->fio), fr, -1, NULL);
583 gmx_fatal(FARGS, "Sorry, write_trxframe can not write %s",
584 ftp2ext(gmx_fio_getftp(status->fio)));
591 int write_trx(t_trxstatus *status, int nind, const atom_id *ind, t_atoms *atoms,
592 int step, real time, matrix box, rvec x[], rvec *v,
597 clear_trxframe(&fr, TRUE);
602 fr.bAtoms = atoms != NULL;
609 copy_mat(box, fr.box);
611 return write_trxframe_indexed(status, &fr, nind, ind, gc);
614 void close_trx(t_trxstatus *status)
616 gmx_tng_close(&status->tng);
619 gmx_fio_close(status->fio);
624 t_trxstatus *open_trx(const char *outfile, const char *filemode)
627 if (filemode[0] != 'w' && filemode[0] != 'a' && filemode[1] != '+')
629 gmx_fatal(FARGS, "Sorry, write_trx can only write");
635 stat->fio = gmx_fio_open(outfile, filemode);
639 static gmx_bool gmx_next_frame(t_trxstatus *status, t_trxframe *fr)
646 if (fread_trnheader(status->fio, &sh, &bOK))
648 fr->bDouble = sh.bDouble;
649 fr->natoms = sh.natoms;
655 fr->bFepState = TRUE;
656 fr->lambda = sh.lambda;
657 fr->bBox = sh.box_size > 0;
658 if (fr->flags & (TRX_READ_X | TRX_NEED_X))
662 snew(fr->x, sh.natoms);
664 fr->bX = sh.x_size > 0;
666 if (fr->flags & (TRX_READ_V | TRX_NEED_V))
670 snew(fr->v, sh.natoms);
672 fr->bV = sh.v_size > 0;
674 if (fr->flags & (TRX_READ_F | TRX_NEED_F))
678 snew(fr->f, sh.natoms);
680 fr->bF = sh.f_size > 0;
682 if (fread_htrn(status->fio, &sh, fr->box, fr->x, fr->v, fr->f))
688 fr->not_ok = DATA_NOT_OK;
694 fr->not_ok = HEADER_NOT_OK;
700 static gmx_bool pdb_next_x(t_trxstatus *status, FILE *fp, t_trxframe *fr)
704 int ePBC, model_nr, na;
705 char title[STRLEN], *time;
708 atoms.nr = fr->natoms;
710 atoms.pdbinfo = NULL;
711 /* the other pointers in atoms should not be accessed if these are NULL */
713 na = read_pdbfile(fp, title, &model_nr, &atoms, fr->x, &ePBC, boxpdb, TRUE, NULL);
714 set_trxframe_ePBC(fr, ePBC);
715 if (nframes_read(status) == 0)
717 fprintf(stderr, " '%s', %d atoms\n", title, fr->natoms);
722 fr->bBox = (boxpdb[XX][XX] != 0.0);
725 copy_mat(boxpdb, fr->box);
728 if (model_nr != NOTSET)
733 time = strstr(title, " t= ");
737 sscanf(time+4, "%lf", &dbl);
738 fr->time = (real)dbl;
743 /* this is a bit dirty, but it will work: if no time is read from
744 comment line in pdb file, set time to current frame number */
747 fr->time = (real)fr->step;
751 fr->time = (real)nframes_read(status);
760 if (na != fr->natoms)
762 gmx_fatal(FARGS, "Number of atoms in pdb frame %d is %d instead of %d",
763 nframes_read(status), na, fr->natoms);
769 static int pdb_first_x(t_trxstatus *status, FILE *fp, t_trxframe *fr)
773 fprintf(stderr, "Reading frames from pdb file");
775 get_pdb_coordnum(fp, &fr->natoms);
778 gmx_fatal(FARGS, "\nNo coordinates in pdb file\n");
781 snew(fr->x, fr->natoms);
782 pdb_next_x(status, fp, fr);
787 gmx_bool read_next_frame(const output_env_t oenv, t_trxstatus *status, t_trxframe *fr)
791 gmx_bool bOK, bRet, bMissingData = FALSE, bSkip = FALSE;
800 clear_trxframe(fr, FALSE);
806 /* Special treatment for TNG files */
811 ftp = gmx_fio_getftp(status->fio);
817 bRet = gmx_next_frame(status, fr);
820 /* Checkpoint files can not contain mulitple frames */
823 read_g96_conf(gmx_fio_getfp(status->fio), NULL, fr,
824 status->persistent_line);
825 bRet = (fr->natoms > 0);
829 * Sometimes is off by one frame
830 * and sometimes reports frame not present/file not seekable
832 /* DvdS 2005-05-31: this has been fixed along with the increased
833 * accuracy of the control over -b and -e options.
835 if (bTimeSet(TBEGIN) && (fr->time < rTimeValue(TBEGIN)))
837 if (xtc_seek_time(status->fio, rTimeValue(TBEGIN), fr->natoms, TRUE))
839 gmx_fatal(FARGS, "Specified frame (time %f) doesn't exist or file corrupt/inconsistent.",
844 bRet = read_next_xtc(status->fio, fr->natoms, &fr->step, &fr->time, fr->box,
845 fr->x, &fr->prec, &bOK);
846 fr->bPrec = (bRet && fr->prec > 0);
853 /* Actually the header could also be not ok,
854 but from bOK from read_next_xtc this can't be distinguished */
855 fr->not_ok = DATA_NOT_OK;
859 bRet = gmx_read_next_tng_frame(status->tng, fr, NULL, 0);
862 bRet = pdb_next_x(status, gmx_fio_getfp(status->fio), fr);
865 bRet = gro_next_x_or_v(gmx_fio_getfp(status->fio), fr);
868 #ifdef GMX_USE_PLUGINS
869 bRet = read_next_vmd_frame(fr);
871 gmx_fatal(FARGS, "DEATH HORROR in read_next_frame ftp=%s,status=%s",
872 ftp2ext(gmx_fio_getftp(status->fio)),
873 gmx_fio_getname(status->fio));
879 bMissingData = (((fr->flags & TRX_NEED_X) && !fr->bX) ||
880 ((fr->flags & TRX_NEED_V) && !fr->bV) ||
881 ((fr->flags & TRX_NEED_F) && !fr->bF));
885 ct = check_times2(fr->time, fr->t0, fr->bDouble);
886 if (ct == 0 || ((fr->flags & TRX_DONT_SKIP) && ct < 0))
888 printcount(status, oenv, fr->time, FALSE);
896 printcount(status, oenv, fr->time, TRUE);
903 while (bRet && (bMissingData || bSkip));
907 printlast(status, oenv, pt);
910 printincomp(status, fr);
917 int read_first_frame(const output_env_t oenv, t_trxstatus **status,
918 const char *fn, t_trxframe *fr, int flags)
921 gmx_bool bFirst, bOK;
923 int ftp = fn2ftp(fn);
924 gmx_int64_t *tng_ids;
926 clear_trxframe(fr, TRUE);
933 status_init( *status );
934 (*status)->nxframe = 1;
939 /* Special treatment for TNG files */
940 gmx_tng_open(fn, 'r', &(*status)->tng);
944 fio = (*status)->fio = gmx_fio_open(fn, "r");
952 read_checkpoint_trxframe(fio, fr);
956 /* Can not rewind a compressed file, so open it twice */
957 if (!(*status)->persistent_line)
959 /* allocate the persistent line */
960 snew((*status)->persistent_line, STRLEN+1);
962 read_g96_conf(gmx_fio_getfp(fio), fn, fr, (*status)->persistent_line);
964 clear_trxframe(fr, FALSE);
965 if (flags & (TRX_READ_X | TRX_NEED_X))
967 snew(fr->x, fr->natoms);
969 if (flags & (TRX_READ_V | TRX_NEED_V))
971 snew(fr->v, fr->natoms);
973 fio = (*status)->fio = gmx_fio_open(fn, "r");
976 if (read_first_xtc(fio, &fr->natoms, &fr->step, &fr->time, fr->box, &fr->x,
977 &fr->prec, &bOK) == 0)
980 fr->not_ok = DATA_NOT_OK;
985 printincomp(*status, fr);
989 fr->bPrec = (fr->prec > 0);
994 printcount(*status, oenv, fr->time, FALSE);
1000 if (!gmx_read_next_tng_frame((*status)->tng, fr, NULL, 0))
1002 fr->not_ok = DATA_NOT_OK;
1004 printincomp(*status, fr);
1008 printcount(*status, oenv, fr->time, FALSE);
1013 pdb_first_x(*status, gmx_fio_getfp(fio), fr);
1016 printcount(*status, oenv, fr->time, FALSE);
1021 if (gro_first_x_or_v(gmx_fio_getfp(fio), fr))
1023 printcount(*status, oenv, fr->time, FALSE);
1028 #ifdef GMX_USE_PLUGINS
1029 fprintf(stderr, "The file format of %s is not a known trajectory format to GROMACS.\n"
1030 "Please make sure that the file is a trajectory!\n"
1031 "GROMACS will now assume it to be a trajectory and will try to open it using the VMD plug-ins.\n"
1032 "This will only work in case the VMD plugins are found and it is a trajectory format supported by VMD.\n", fn);
1033 gmx_fio_fp_close(fio); /*only close the file without removing FIO entry*/
1034 if (!read_first_vmd_frame(fn, fr))
1036 gmx_fatal(FARGS, "Not supported in read_first_frame: %s", fn);
1039 gmx_fatal(FARGS, "Not supported in read_first_frame: %s. Please make sure that the file is a trajectory.\n"
1040 "GROMACS is not compiled with plug-in support. Thus it cannot read non-GROMACS trajectory formats using the VMD plug-ins.\n"
1041 "Please compile with plug-in support if you want to read non-GROMACS trajectory formats.\n", fn);
1046 /* Return FALSE if we read a frame that's past the set ending time. */
1047 if (!bFirst && (!(fr->flags & TRX_DONT_SKIP) && check_times(fr->time) > 0))
1054 (!(fr->flags & TRX_DONT_SKIP) && check_times(fr->time) < 0))
1056 /* Read a frame when no frame was read or the first was skipped */
1057 if (!read_next_frame(oenv, *status, fr))
1064 return (fr->natoms > 0);
1067 /***** C O O R D I N A T E S T U F F *****/
1069 int read_first_x(const output_env_t oenv, t_trxstatus **status, const char *fn,
1070 real *t, rvec **x, matrix box)
1074 read_first_frame(oenv, status, fn, &fr, TRX_NEED_X);
1076 snew((*status)->xframe, 1);
1077 (*status)->nxframe = 1;
1078 (*(*status)->xframe) = fr;
1079 *t = (*status)->xframe->time;
1080 *x = (*status)->xframe->x;
1081 copy_mat((*status)->xframe->box, box);
1083 return (*status)->xframe->natoms;
1086 gmx_bool read_next_x(const output_env_t oenv, t_trxstatus *status, real *t,
1087 rvec x[], matrix box)
1091 status->xframe->x = x;
1092 /*xframe[status].x = x;*/
1093 bRet = read_next_frame(oenv, status, status->xframe);
1094 *t = status->xframe->time;
1095 copy_mat(status->xframe->box, box);
1100 void close_trj(t_trxstatus *status)
1102 gmx_tng_close(&status->tng);
1105 gmx_fio_close(status->fio);
1108 /* The memory in status->xframe is lost here,
1109 * but the read_first_x/read_next_x functions are deprecated anyhow.
1110 * read_first_frame/read_next_frame and close_trx should be used.
1115 void rewind_trj(t_trxstatus *status)
1119 gmx_fio_rewind(status->fio);
1122 /***** T O P O L O G Y S T U F F ******/
1124 t_topology *read_top(const char *fn, int *ePBC)
1130 epbc = read_tpx_top(fn, NULL, NULL, &natoms, NULL, NULL, NULL, top);