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) 2013,2014,2015, 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.
43 #include "gromacs/commandline/pargs.h"
44 #include "gromacs/fileio/confio.h"
45 #include "gromacs/fileio/gmxfio.h"
46 #include "gromacs/fileio/pdbio.h"
47 #include "gromacs/fileio/tngio.h"
48 #include "gromacs/fileio/tngio_for_tools.h"
49 #include "gromacs/fileio/tpxio.h"
50 #include "gromacs/fileio/trnio.h"
51 #include "gromacs/fileio/trxio.h"
52 #include "gromacs/fileio/xtcio.h"
53 #include "gromacs/fileio/xvgr.h"
54 #include "gromacs/gmxana/gmx_ana.h"
55 #include "gromacs/legacyheaders/macros.h"
56 #include "gromacs/legacyheaders/names.h"
57 #include "gromacs/legacyheaders/typedefs.h"
58 #include "gromacs/math/vec.h"
59 #include "gromacs/topology/index.h"
60 #include "gromacs/utility/fatalerror.h"
61 #include "gromacs/utility/futil.h"
62 #include "gromacs/utility/smalloc.h"
64 #define TIME_EXPLICIT 0
65 #define TIME_CONTINUE 1
70 #define FLAGS (TRX_READ_X | TRX_READ_V | TRX_READ_F)
72 static void scan_trj_files(char **fnms, int nfiles, real *readtime,
73 real *timestep, atom_id imax,
74 const output_env_t oenv)
76 /* Check start time of all files */
83 for (i = 0; i < nfiles; i++)
85 ok = read_first_frame(oenv, &status, fnms[i], &fr, FLAGS);
89 gmx_fatal(FARGS, "\nCouldn't read frame from file." );
93 readtime[i] = fr.time;
98 fprintf(stderr, "\nWARNING: Couldn't find a time in the frame.\n");
109 if (natoms != fr.natoms)
111 gmx_fatal(FARGS, "\nDifferent numbers of atoms (%d/%d) in files",
117 if (fr.natoms <= imax)
119 gmx_fatal(FARGS, "\nNot enough atoms (%d) for index group (%d)",
124 ok = read_next_frame(oenv, status, &fr);
127 timestep[i] = fr.time - readtime[i];
148 fprintf(stderr, "\n");
152 static void sort_files(char **fnms, real *settime, int nfile)
158 for (i = 0; i < nfile; i++)
161 for (j = i + 1; j < nfile; j++)
163 if (settime[j] < settime[minidx])
170 timeswap = settime[i];
171 settime[i] = settime[minidx];
172 settime[minidx] = timeswap;
174 fnms[i] = fnms[minidx];
175 fnms[minidx] = chptr;
180 static void edit_files(char **fnms, int nfiles, real *readtime, real *timestep,
181 real *settime, int *cont_type, gmx_bool bSetTime,
182 gmx_bool bSort, const output_env_t oenv)
186 char inputstring[STRLEN], *chptr;
190 fprintf(stderr, "\n\nEnter the new start time (%s) for each file.\n"
191 "There are two special options, both disable sorting:\n\n"
192 "c (continue) - The start time is taken from the end\n"
193 "of the previous file. Use it when your continuation run\n"
194 "restarts with t=0.\n\n"
195 "l (last) - The time in this file will be changed the\n"
196 "same amount as in the previous. Use it when the time in the\n"
197 "new run continues from the end of the previous one,\n"
198 "since this takes possible overlap into account.\n\n",
199 output_env_get_time_unit(oenv));
203 " File Current start (%s) New start (%s)\n"
204 "---------------------------------------------------------\n",
205 output_env_get_time_unit(oenv), output_env_get_time_unit(oenv));
207 for (i = 0; i < nfiles; i++)
209 fprintf(stderr, "%25s %10.3f %s ", fnms[i],
210 output_env_conv_time(oenv, readtime[i]), output_env_get_time_unit(oenv));
214 if (NULL == fgets(inputstring, STRLEN - 1, stdin))
216 gmx_fatal(FARGS, "Error reading user input" );
219 inputstring[strlen(inputstring)-1] = 0;
221 if (inputstring[0] == 'c' || inputstring[0] == 'C')
223 cont_type[i] = TIME_CONTINUE;
226 settime[i] = FLT_MAX;
228 else if (inputstring[0] == 'l' ||
229 inputstring[0] == 'L')
231 cont_type[i] = TIME_LAST;
234 settime[i] = FLT_MAX;
238 settime[i] = strtod(inputstring, &chptr)*
239 output_env_get_time_invfactor(oenv);
240 if (chptr == inputstring)
242 fprintf(stderr, "'%s' not recognized as a floating point number, 'c' or 'l'. "
243 "Try again: ", inputstring);
247 cont_type[i] = TIME_EXPLICIT;
254 if (cont_type[0] != TIME_EXPLICIT)
256 cont_type[0] = TIME_EXPLICIT;
262 for (i = 0; i < nfiles; i++)
264 settime[i] = readtime[i];
269 fprintf(stderr, "Sorting disabled.\n");
273 sort_files(fnms, settime, nfiles);
275 /* Write out the new order and start times */
276 fprintf(stderr, "\nSummary of files and start times used:\n\n"
277 " File Start time Time step\n"
278 "---------------------------------------------------------\n");
279 for (i = 0; i < nfiles; i++)
281 switch (cont_type[i])
284 fprintf(stderr, "%25s %10.3f %s %10.3f %s",
286 output_env_conv_time(oenv, settime[i]), output_env_get_time_unit(oenv),
287 output_env_conv_time(oenv, timestep[i]), output_env_get_time_unit(oenv));
289 cont_type[i-1] == TIME_EXPLICIT && settime[i] == settime[i-1])
291 fprintf(stderr, " WARNING: same Start time as previous");
293 fprintf(stderr, "\n");
296 fprintf(stderr, "%25s Continue from last file\n", fnms[i]);
299 fprintf(stderr, "%25s Change by same amount as last file\n",
304 fprintf(stderr, "\n");
306 settime[nfiles] = FLT_MAX;
307 cont_type[nfiles] = TIME_EXPLICIT;
308 readtime[nfiles] = FLT_MAX;
311 static void do_demux(int nset, char *fnms[], char *fnms_out[], int nval,
312 real **value, real *time, real dt_remd, int isize,
313 atom_id index[], real dt, const output_env_t oenv)
315 int i, j, k, natoms, nnn;
316 t_trxstatus **fp_in, **fp_out;
317 gmx_bool bCont, *bSet;
318 real t, first_time = 0;
326 for (i = 0; (i < nset); i++)
328 nnn = read_first_frame(oenv, &(fp_in[i]), fnms[i], &(trx[i]),
333 first_time = trx[i].time;
335 else if (natoms != nnn)
337 gmx_fatal(FARGS, "Trajectory file %s has %d atoms while previous trajs had %d atoms", fnms[i], nnn, natoms);
343 else if (t != trx[i].time)
345 gmx_fatal(FARGS, "Trajectory file %s has time %f while previous trajs had time %f", fnms[i], trx[i].time, t);
350 for (i = 0; (i < nset); i++)
352 fp_out[i] = open_trx(fnms_out[i], "w");
355 if (gmx_nint(time[k] - t) != 0)
357 gmx_fatal(FARGS, "First time in demuxing table does not match trajectories");
361 while ((k+1 < nval) && ((trx[0].time - time[k+1]) > dt_remd*0.1))
367 fprintf(debug, "trx[0].time = %g, time[k] = %g\n", trx[0].time, time[k]);
369 for (i = 0; (i < nset); i++)
373 for (i = 0; (i < nset); i++)
375 j = gmx_nint(value[i][k]);
376 range_check(j, 0, nset);
379 gmx_fatal(FARGS, "Demuxing the same replica %d twice at time %f",
384 if (dt == 0 || bRmod(trx[i].time, first_time, dt))
388 write_trxframe_indexed(fp_out[j], &trx[i], isize, index, NULL);
392 write_trxframe(fp_out[j], &trx[i], NULL);
398 for (i = 0; (i < nset); i++)
400 bCont = bCont && read_next_frame(oenv, fp_in[i], &trx[i]);
405 for (i = 0; (i < nset); i++)
408 close_trx(fp_out[i]);
412 int gmx_trjcat(int argc, char *argv[])
416 "[THISMODULE] concatenates several input trajectory files in sorted order. ",
417 "In case of double time frames the one in the later file is used. ",
418 "By specifying [TT]-settime[tt] you will be asked for the start time ",
419 "of each file. The input files are taken from the command line, ",
420 "such that a command like [TT]gmx trjcat -f *.trr -o fixed.trr[tt] should do ",
421 "the trick. Using [TT]-cat[tt], you can simply paste several files ",
422 "together without removal of frames with identical time stamps.[PAR]",
423 "One important option is inferred when the output file is amongst the",
424 "input files. In that case that particular file will be appended to",
425 "which implies you do not need to store double the amount of data.",
426 "Obviously the file to append to has to be the one with lowest starting",
427 "time since one can only append at the end of a file.[PAR]",
428 "If the [TT]-demux[tt] option is given, the N trajectories that are",
429 "read, are written in another order as specified in the [REF].xvg[ref] file.",
430 "The [REF].xvg[ref] file should contain something like::",
435 "The first number is the time, and subsequent numbers point to",
436 "trajectory indices.",
437 "The frames corresponding to the numbers present at the first line",
438 "are collected into the output trajectory. If the number of frames in",
439 "the trajectory does not match that in the [REF].xvg[ref] file then the program",
440 "tries to be smart. Beware."
442 static gmx_bool bVels = TRUE;
443 static gmx_bool bCat = FALSE;
444 static gmx_bool bSort = TRUE;
445 static gmx_bool bKeepLast = FALSE;
446 static gmx_bool bKeepLastAppend = FALSE;
447 static gmx_bool bOverwrite = FALSE;
448 static gmx_bool bSetTime = FALSE;
449 static gmx_bool bDeMux;
450 static real begin = -1;
451 static real end = -1;
457 { "-b", FALSE, etTIME,
458 { &begin }, "First time to use (%t)" },
459 { "-e", FALSE, etTIME,
460 { &end }, "Last time to use (%t)" },
461 { "-dt", FALSE, etTIME,
462 { &dt }, "Only write frame when t MOD dt = first time (%t)" },
463 { "-vel", FALSE, etBOOL,
464 { &bVels }, "Read and write velocities if possible" },
465 { "-settime", FALSE, etBOOL,
466 { &bSetTime }, "Change starting time interactively" },
467 { "-sort", FALSE, etBOOL,
468 { &bSort }, "Sort trajectory files (not frames)" },
469 { "-keeplast", FALSE, etBOOL,
470 { &bKeepLast }, "Keep overlapping frames at end of trajectory" },
471 { "-overwrite", FALSE, etBOOL,
472 { &bOverwrite }, "Overwrite overlapping frames during appending" },
473 { "-cat", FALSE, etBOOL,
474 { &bCat }, "Do not discard double time frames" }
476 #define npargs asize(pa)
477 int ftpin, i, frame, frame_out, step = 0, trjout = 0;
478 t_trxstatus *status, *trxout = NULL;
481 t_trxframe fr, frout;
482 char **fnms, **fnms_out, *in_file, *out_file;
484 gmx_bool bNewFile, bIndex, bWrite;
485 int earliersteps, nfile_in, nfile_out, *cont_type, last_ok_step;
486 real *readtime, *timest, *settime;
487 real first_time = 0, lasttime = NOTSET, last_ok_t = -1, timestep;
488 real last_frame_time, searchtime;
490 atom_id *index = NULL, imax;
492 real **val = NULL, *t = NULL, dt_remd;
493 int n, nset, ftpout = -1, prevEndStep = 0, filetype;
499 { efTRX, "-f", NULL, ffRDMULT },
500 { efTRO, "-o", NULL, ffWRMULT },
501 { efNDX, "-n", "index", ffOPTRD },
502 { efXVG, "-demux", "remd", ffOPTRD }
505 #define NFILE asize(fnm)
507 if (!parse_common_args(&argc, argv, PCA_TIME_UNIT, NFILE, fnm,
508 asize(pa), pa, asize(desc), desc, 0, NULL, &oenv))
513 bIndex = ftp2bSet(efNDX, NFILE, fnm);
514 bDeMux = ftp2bSet(efXVG, NFILE, fnm);
515 bSort = bSort && !bDeMux;
520 printf("Select group for output\n");
521 rd_index(ftp2fn(efNDX, NFILE, fnm), 1, &isize, &index, &grpname);
524 for (i = 1; i < isize; i++)
526 imax = max(imax, index[i]);
533 val = read_xvg_time(opt2fn("-demux", NFILE, fnm), TRUE,
534 opt2parg_bSet("-b", npargs, pa), begin,
535 opt2parg_bSet("-e", npargs, pa), end, 1, &nset, &n,
537 printf("Read %d sets of %d points, dt = %g\n\n", nset, n, dt_remd);
540 fprintf(debug, "Dump of replica_index.xvg\n");
541 for (i = 0; (i < n); i++)
543 fprintf(debug, "%10g", t[i]);
544 for (j = 0; (j < nset); j++)
546 fprintf(debug, " %3d", gmx_nint(val[j][i]));
548 fprintf(debug, "\n");
553 nfile_in = opt2fns(&fnms, "-f", NFILE, fnm);
556 gmx_fatal(FARGS, "No input files!" );
559 if (bDeMux && (nfile_in != nset))
561 gmx_fatal(FARGS, "You have specified %d files and %d entries in the demux table", nfile_in, nset);
564 ftpin = fn2ftp(fnms[0]);
566 for (i = 1; i < nfile_in; i++)
568 if (ftpin != fn2ftp(fnms[i]))
570 gmx_fatal(FARGS, "All input files must be of the same format");
574 nfile_out = opt2fns(&fnms_out, "-o", NFILE, fnm);
577 gmx_fatal(FARGS, "No output files!");
579 if ((nfile_out > 1) && !bDeMux)
581 gmx_fatal(FARGS, "Don't know what to do with more than 1 output file if not demultiplexing");
583 else if (bDeMux && (nfile_out != nset) && (nfile_out != 1))
585 gmx_fatal(FARGS, "Number of output files should be 1 or %d (#input files), not %d", nset, nfile_out);
589 if (nfile_out != nset)
591 char *buf = gmx_strdup(fnms_out[0]);
592 snew(fnms_out, nset);
593 for (i = 0; (i < nset); i++)
595 snew(fnms_out[i], strlen(buf)+32);
596 sprintf(fnms_out[i], "%d_%s", i, buf);
600 do_demux(nfile_in, fnms, fnms_out, n, val, t, dt_remd, isize, index, dt, oenv);
604 snew(readtime, nfile_in+1);
605 snew(timest, nfile_in+1);
606 scan_trj_files(fnms, nfile_in, readtime, timest, imax, oenv);
608 snew(settime, nfile_in+1);
609 snew(cont_type, nfile_in+1);
610 edit_files(fnms, nfile_in, readtime, timest, settime, cont_type, bSetTime, bSort,
613 /* Check whether the output file is amongst the input files
614 * This has to be done after sorting etc.
616 out_file = fnms_out[0];
617 ftpout = fn2ftp(out_file);
619 for (i = 0; ((i < nfile_in) && (n_append == -1)); i++)
621 if (strcmp(fnms[i], out_file) == 0)
628 fprintf(stderr, "Will append to %s rather than creating a new file\n",
631 else if (n_append != -1)
633 gmx_fatal(FARGS, "Can only append to the first file which is %s (not %s)",
638 /* Not checking input format, could be dangerous :-) */
639 /* Not checking output format, equally dangerous :-) */
643 /* the default is not to change the time at all,
644 * but this is overridden by the edit_files routine
654 gmx_fatal(FARGS, "When writing TNG the input file format must also be TNG");
658 trjtools_gmx_prepare_tng_writing(out_file, 'w', NULL, &trxout,
659 fnms[0], isize, NULL, index, grpname);
663 trjtools_gmx_prepare_tng_writing(out_file, 'w', NULL, &trxout,
664 fnms[0], -1, NULL, NULL, NULL);
669 trxout = open_trx(out_file, "w");
671 memset(&frout, 0, sizeof(frout));
677 if (!read_first_frame(oenv, &status, out_file, &fr, FLAGS))
679 gmx_fatal(FARGS, "Reading first frame from %s", out_file);
682 stfio = trx_get_fileio(status);
683 if (!bKeepLast && !bOverwrite)
685 fprintf(stderr, "\n\nWARNING: Appending without -overwrite implies -keeplast "
686 "between the first two files. \n"
687 "If the trajectories have an overlap and have not been written binary \n"
688 "reproducible this will produce an incorrect trajectory!\n\n");
690 filetype = gmx_fio_getftp(stfio);
691 /* Fails if last frame is incomplete
692 * We can't do anything about it without overwriting
694 if (filetype == efXTC || filetype == efTNG)
696 lasttime = trx_get_time_of_final_frame(status);
701 while (read_next_frame(oenv, status, &fr))
707 bKeepLastAppend = TRUE;
709 trxout = open_trx(out_file, "a");
713 if (gmx_fio_getftp(stfio) != efXTC)
715 gmx_fatal(FARGS, "Overwrite only supported for XTC." );
717 last_frame_time = trx_get_time_of_final_frame(status);
719 /* xtc_seek_time broken for trajectories containing only 1 or 2 frames
720 * or when seek time = 0 */
721 if (nfile_in > 1 && settime[1] < last_frame_time+timest[0]*0.5)
723 /* Jump to one time-frame before the start of next
725 searchtime = settime[1]-timest[0]*1.25;
729 searchtime = last_frame_time;
731 if (xtc_seek_time(stfio, searchtime, fr.natoms, TRUE))
733 gmx_fatal(FARGS, "Error seeking to append position.");
735 read_next_frame(oenv, status, &fr);
736 if (fabs(searchtime - fr.time) > timest[0]*0.5)
738 gmx_fatal(FARGS, "Error seeking: attempted to seek to %f but got %f.",
739 searchtime, fr.time);
742 fpos = gmx_fio_ftell(stfio);
744 trxout = open_trx(out_file, "r+");
745 if (gmx_fio_seek(trx_get_fileio(trxout), fpos))
747 gmx_fatal(FARGS, "Error seeking to append position.");
750 printf("\n Will append after %f \n", lasttime);
753 /* Lets stitch up some files */
754 timestep = timest[0];
755 for (i = n_append+1; (i < nfile_in); i++)
759 /* set the next time from the last frame in previous file */
762 /* When writing TNG the step determine which frame to write. Use an
763 * offset to be able to increase steps properly when changing files. */
766 prevEndStep = frout.step;
771 if (cont_type[i] == TIME_CONTINUE)
774 begin += 0.5*timestep;
775 settime[i] = frout.time;
776 cont_type[i] = TIME_EXPLICIT;
778 else if (cont_type[i] == TIME_LAST)
781 begin += 0.5*timestep;
783 /* Or, if the time in the next part should be changed by the
784 * same amount, start at half a timestep from the last time
785 * so we dont repeat frames.
787 /* I don't understand the comment above, but for all the cases
788 * I tried the code seems to work properly. B. Hess 2008-4-2.
791 /* Or, if time is set explicitly, we check for overlap/gap */
792 if (cont_type[i] == TIME_EXPLICIT)
794 if ( ( i < nfile_in ) &&
795 ( frout.time < settime[i]-1.5*timestep ) )
797 fprintf(stderr, "WARNING: Frames around t=%f %s have a different "
798 "spacing than the rest,\n"
799 "might be a gap or overlap that couldn't be corrected "
800 "automatically.\n", output_env_conv_time(oenv, frout.time),
801 output_env_get_time_unit(oenv));
806 /* if we don't have a timestep in the current file, use the old one */
809 timestep = timest[i];
811 read_first_frame(oenv, &status, fnms[i], &fr, FLAGS);
815 fprintf(stderr, "\nWARNING: Couldn't find a time in the frame.\n");
818 if (cont_type[i] == TIME_EXPLICIT)
820 t_corr = settime[i]-fr.time;
822 /* t_corr is the amount we want to change the time.
823 * If the user has chosen not to change the time for
824 * this part of the trajectory t_corr remains at
825 * the value it had in the last part, changing this
826 * by the same amount.
827 * If no value was given for the first trajectory part
828 * we let the time start at zero, see the edit_files routine.
834 if (lasttime != NOTSET)
836 printf("lasttime %g\n", lasttime);
841 /* copy the input frame to the output frame */
843 /* set the new time by adding the correct calculated above */
844 frout.time += t_corr;
847 frout.step += prevEndStep;
849 /* quit if we have reached the end of what should be written */
850 if ((end > 0) && (frout.time > end+GMX_REAL_EPS))
856 /* determine if we should write this frame (dt is handled elsewhere) */
857 if (bCat) /* write all frames of all files */
861 else if (bKeepLast || (bKeepLastAppend && i == 1))
862 /* write till last frame of this traj
863 and skip first frame(s) of next traj */
865 bWrite = ( frout.time > lasttime+0.5*timestep );
867 else /* write till first frame of next traj */
869 bWrite = ( frout.time < settime[i+1]-0.5*timestep );
872 if (bWrite && (frout.time >= begin) )
877 first_time = frout.time;
879 lasttime = frout.time;
880 if (dt == 0 || bRmod(frout.time, first_time, dt))
883 last_ok_t = frout.time;
886 fprintf(stderr, "\nContinue writing frames from %s t=%g %s, "
888 fnms[i], output_env_conv_time(oenv, frout.time), output_env_get_time_unit(oenv),
895 write_trxframe_indexed(trxout, &frout, isize, index,
900 write_trxframe(trxout, &frout, NULL);
902 if ( ((frame % 10) == 0) || (frame < 10) )
904 fprintf(stderr, " -> frame %6d time %8.3f %s \r",
905 frame_out, output_env_conv_time(oenv, frout.time), output_env_get_time_unit(oenv));
910 while (read_next_frame(oenv, status, &fr));
914 earliersteps += step;
920 fprintf(stderr, "\nLast frame written was %d, time %f %s\n",
921 frame, output_env_conv_time(oenv, last_ok_t), output_env_get_time_unit(oenv));