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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/trnio.h"
50 #include "gromacs/fileio/trxio.h"
51 #include "gromacs/fileio/xtcio.h"
52 #include "gromacs/fileio/xvgr.h"
53 #include "gromacs/gmxana/gmx_ana.h"
54 #include "gromacs/legacyheaders/macros.h"
55 #include "gromacs/legacyheaders/names.h"
56 #include "gromacs/legacyheaders/typedefs.h"
57 #include "gromacs/math/vec.h"
58 #include "gromacs/topology/index.h"
59 #include "gromacs/utility/fatalerror.h"
60 #include "gromacs/utility/futil.h"
61 #include "gromacs/utility/smalloc.h"
63 #define TIME_EXPLICIT 0
64 #define TIME_CONTINUE 1
69 #define FLAGS (TRX_READ_X | TRX_READ_V | TRX_READ_F)
71 static void scan_trj_files(char **fnms, int nfiles, real *readtime,
72 real *timestep, atom_id imax,
73 const output_env_t oenv)
75 /* Check start time of all files */
82 for (i = 0; i < nfiles; i++)
84 ok = read_first_frame(oenv, &status, fnms[i], &fr, FLAGS);
88 gmx_fatal(FARGS, "\nCouldn't read frame from file." );
92 readtime[i] = fr.time;
97 fprintf(stderr, "\nWARNING: Couldn't find a time in the frame.\n");
108 if (natoms != fr.natoms)
110 gmx_fatal(FARGS, "\nDifferent numbers of atoms (%d/%d) in files",
116 if (fr.natoms <= imax)
118 gmx_fatal(FARGS, "\nNot enough atoms (%d) for index group (%d)",
123 ok = read_next_frame(oenv, status, &fr);
126 timestep[i] = fr.time - readtime[i];
147 fprintf(stderr, "\n");
151 static void sort_files(char **fnms, real *settime, int nfile)
157 for (i = 0; i < nfile; i++)
160 for (j = i + 1; j < nfile; j++)
162 if (settime[j] < settime[minidx])
169 timeswap = settime[i];
170 settime[i] = settime[minidx];
171 settime[minidx] = timeswap;
173 fnms[i] = fnms[minidx];
174 fnms[minidx] = chptr;
179 static void edit_files(char **fnms, int nfiles, real *readtime, real *timestep,
180 real *settime, int *cont_type, gmx_bool bSetTime,
181 gmx_bool bSort, const output_env_t oenv)
185 char inputstring[STRLEN], *chptr;
189 fprintf(stderr, "\n\nEnter the new start time (%s) for each file.\n"
190 "There are two special options, both disable sorting:\n\n"
191 "c (continue) - The start time is taken from the end\n"
192 "of the previous file. Use it when your continuation run\n"
193 "restarts with t=0.\n\n"
194 "l (last) - The time in this file will be changed the\n"
195 "same amount as in the previous. Use it when the time in the\n"
196 "new run continues from the end of the previous one,\n"
197 "since this takes possible overlap into account.\n\n",
198 output_env_get_time_unit(oenv));
202 " File Current start (%s) New start (%s)\n"
203 "---------------------------------------------------------\n",
204 output_env_get_time_unit(oenv), output_env_get_time_unit(oenv));
206 for (i = 0; i < nfiles; i++)
208 fprintf(stderr, "%25s %10.3f %s ", fnms[i],
209 output_env_conv_time(oenv, readtime[i]), output_env_get_time_unit(oenv));
213 if (NULL == fgets(inputstring, STRLEN - 1, stdin))
215 gmx_fatal(FARGS, "Error reading user input" );
218 inputstring[strlen(inputstring)-1] = 0;
220 if (inputstring[0] == 'c' || inputstring[0] == 'C')
222 cont_type[i] = TIME_CONTINUE;
225 settime[i] = FLT_MAX;
227 else if (inputstring[0] == 'l' ||
228 inputstring[0] == 'L')
230 cont_type[i] = TIME_LAST;
233 settime[i] = FLT_MAX;
237 settime[i] = strtod(inputstring, &chptr)*
238 output_env_get_time_invfactor(oenv);
239 if (chptr == inputstring)
241 fprintf(stderr, "'%s' not recognized as a floating point number, 'c' or 'l'. "
242 "Try again: ", inputstring);
246 cont_type[i] = TIME_EXPLICIT;
253 if (cont_type[0] != TIME_EXPLICIT)
255 cont_type[0] = TIME_EXPLICIT;
261 for (i = 0; i < nfiles; i++)
263 settime[i] = readtime[i];
268 fprintf(stderr, "Sorting disabled.\n");
272 sort_files(fnms, settime, nfiles);
274 /* Write out the new order and start times */
275 fprintf(stderr, "\nSummary of files and start times used:\n\n"
276 " File Start time Time step\n"
277 "---------------------------------------------------------\n");
278 for (i = 0; i < nfiles; i++)
280 switch (cont_type[i])
283 fprintf(stderr, "%25s %10.3f %s %10.3f %s",
285 output_env_conv_time(oenv, settime[i]), output_env_get_time_unit(oenv),
286 output_env_conv_time(oenv, timestep[i]), output_env_get_time_unit(oenv));
288 cont_type[i-1] == TIME_EXPLICIT && settime[i] == settime[i-1])
290 fprintf(stderr, " WARNING: same Start time as previous");
292 fprintf(stderr, "\n");
295 fprintf(stderr, "%25s Continue from last file\n", fnms[i]);
298 fprintf(stderr, "%25s Change by same amount as last file\n",
303 fprintf(stderr, "\n");
305 settime[nfiles] = FLT_MAX;
306 cont_type[nfiles] = TIME_EXPLICIT;
307 readtime[nfiles] = FLT_MAX;
310 static void do_demux(int nset, char *fnms[], char *fnms_out[], int nval,
311 real **value, real *time, real dt_remd, int isize,
312 atom_id index[], real dt, const output_env_t oenv)
314 int i, j, k, natoms, nnn;
315 t_trxstatus **fp_in, **fp_out;
316 gmx_bool bCont, *bSet;
317 real t, first_time = 0;
325 for (i = 0; (i < nset); i++)
327 nnn = read_first_frame(oenv, &(fp_in[i]), fnms[i], &(trx[i]),
332 first_time = trx[i].time;
334 else if (natoms != nnn)
336 gmx_fatal(FARGS, "Trajectory file %s has %d atoms while previous trajs had %d atoms", fnms[i], nnn, natoms);
342 else if (t != trx[i].time)
344 gmx_fatal(FARGS, "Trajectory file %s has time %f while previous trajs had time %f", fnms[i], trx[i].time, t);
349 for (i = 0; (i < nset); i++)
351 fp_out[i] = open_trx(fnms_out[i], "w");
354 if (gmx_nint(time[k] - t) != 0)
356 gmx_fatal(FARGS, "First time in demuxing table does not match trajectories");
360 while ((k+1 < nval) && ((trx[0].time - time[k+1]) > dt_remd*0.1))
366 fprintf(debug, "trx[0].time = %g, time[k] = %g\n", trx[0].time, time[k]);
368 for (i = 0; (i < nset); i++)
372 for (i = 0; (i < nset); i++)
374 j = gmx_nint(value[i][k]);
375 range_check(j, 0, nset);
378 gmx_fatal(FARGS, "Demuxing the same replica %d twice at time %f",
383 if (dt == 0 || bRmod(trx[i].time, first_time, dt))
387 write_trxframe_indexed(fp_out[j], &trx[i], isize, index, NULL);
391 write_trxframe(fp_out[j], &trx[i], NULL);
397 for (i = 0; (i < nset); i++)
399 bCont = bCont && read_next_frame(oenv, fp_in[i], &trx[i]);
404 for (i = 0; (i < nset); i++)
407 close_trx(fp_out[i]);
411 int gmx_trjcat(int argc, char *argv[])
415 "[THISMODULE] concatenates several input trajectory files in sorted order. ",
416 "In case of double time frames the one in the later file is used. ",
417 "By specifying [TT]-settime[tt] you will be asked for the start time ",
418 "of each file. The input files are taken from the command line, ",
419 "such that a command like [TT]gmx trjcat -f *.trr -o fixed.trr[tt] should do ",
420 "the trick. Using [TT]-cat[tt], you can simply paste several files ",
421 "together without removal of frames with identical time stamps.[PAR]",
422 "One important option is inferred when the output file is amongst the",
423 "input files. In that case that particular file will be appended to",
424 "which implies you do not need to store double the amount of data.",
425 "Obviously the file to append to has to be the one with lowest starting",
426 "time since one can only append at the end of a file.[PAR]",
427 "If the [TT]-demux[tt] option is given, the N trajectories that are",
428 "read, are written in another order as specified in the [REF].xvg[ref] file.",
429 "The [REF].xvg[ref] file should contain something like::",
434 "The first number is the time, and subsequent numbers point to",
435 "trajectory indices.",
436 "The frames corresponding to the numbers present at the first line",
437 "are collected into the output trajectory. If the number of frames in",
438 "the trajectory does not match that in the [REF].xvg[ref] file then the program",
439 "tries to be smart. Beware."
441 static gmx_bool bVels = TRUE;
442 static gmx_bool bCat = FALSE;
443 static gmx_bool bSort = TRUE;
444 static gmx_bool bKeepLast = FALSE;
445 static gmx_bool bKeepLastAppend = FALSE;
446 static gmx_bool bOverwrite = FALSE;
447 static gmx_bool bSetTime = FALSE;
448 static gmx_bool bDeMux;
449 static real begin = -1;
450 static real end = -1;
456 { "-b", FALSE, etTIME,
457 { &begin }, "First time to use (%t)" },
458 { "-e", FALSE, etTIME,
459 { &end }, "Last time to use (%t)" },
460 { "-dt", FALSE, etTIME,
461 { &dt }, "Only write frame when t MOD dt = first time (%t)" },
462 { "-vel", FALSE, etBOOL,
463 { &bVels }, "Read and write velocities if possible" },
464 { "-settime", FALSE, etBOOL,
465 { &bSetTime }, "Change starting time interactively" },
466 { "-sort", FALSE, etBOOL,
467 { &bSort }, "Sort trajectory files (not frames)" },
468 { "-keeplast", FALSE, etBOOL,
469 { &bKeepLast }, "Keep overlapping frames at end of trajectory" },
470 { "-overwrite", FALSE, etBOOL,
471 { &bOverwrite }, "Overwrite overlapping frames during appending" },
472 { "-cat", FALSE, etBOOL,
473 { &bCat }, "Do not discard double time frames" }
475 #define npargs asize(pa)
476 int ftpin, i, frame, frame_out, step = 0, trjout = 0;
477 t_trxstatus *status, *trxout = NULL;
480 t_trxframe fr, frout;
481 char **fnms, **fnms_out, *in_file, *out_file;
483 gmx_bool bNewFile, bIndex, bWrite;
484 int earliersteps, nfile_in, nfile_out, *cont_type, last_ok_step;
485 real *readtime, *timest, *settime;
486 real first_time = 0, lasttime = NOTSET, last_ok_t = -1, timestep;
487 real last_frame_time, searchtime;
489 atom_id *index = NULL, imax;
491 real **val = NULL, *t = NULL, dt_remd;
492 int n, nset, ftpout = -1, prevEndStep = 0, filetype;
498 { efTRX, "-f", NULL, ffRDMULT },
499 { efTRO, "-o", NULL, ffWRMULT },
500 { efNDX, "-n", "index", ffOPTRD },
501 { efXVG, "-demux", "remd", ffOPTRD }
504 #define NFILE asize(fnm)
506 if (!parse_common_args(&argc, argv, PCA_TIME_UNIT, NFILE, fnm,
507 asize(pa), pa, asize(desc), desc, 0, NULL, &oenv))
512 bIndex = ftp2bSet(efNDX, NFILE, fnm);
513 bDeMux = ftp2bSet(efXVG, NFILE, fnm);
514 bSort = bSort && !bDeMux;
519 printf("Select group for output\n");
520 rd_index(ftp2fn(efNDX, NFILE, fnm), 1, &isize, &index, &grpname);
523 for (i = 1; i < isize; i++)
525 imax = max(imax, index[i]);
532 val = read_xvg_time(opt2fn("-demux", NFILE, fnm), TRUE,
533 opt2parg_bSet("-b", npargs, pa), begin,
534 opt2parg_bSet("-e", npargs, pa), end, 1, &nset, &n,
536 printf("Read %d sets of %d points, dt = %g\n\n", nset, n, dt_remd);
539 fprintf(debug, "Dump of replica_index.xvg\n");
540 for (i = 0; (i < n); i++)
542 fprintf(debug, "%10g", t[i]);
543 for (j = 0; (j < nset); j++)
545 fprintf(debug, " %3d", gmx_nint(val[j][i]));
547 fprintf(debug, "\n");
552 nfile_in = opt2fns(&fnms, "-f", NFILE, fnm);
555 gmx_fatal(FARGS, "No input files!" );
558 if (bDeMux && (nfile_in != nset))
560 gmx_fatal(FARGS, "You have specified %d files and %d entries in the demux table", nfile_in, nset);
563 ftpin = fn2ftp(fnms[0]);
565 for (i = 1; i < nfile_in; i++)
567 if (ftpin != fn2ftp(fnms[i]))
569 gmx_fatal(FARGS, "All input files must be of the same format");
573 nfile_out = opt2fns(&fnms_out, "-o", NFILE, fnm);
576 gmx_fatal(FARGS, "No output files!");
578 if ((nfile_out > 1) && !bDeMux)
580 gmx_fatal(FARGS, "Don't know what to do with more than 1 output file if not demultiplexing");
582 else if (bDeMux && (nfile_out != nset) && (nfile_out != 1))
584 gmx_fatal(FARGS, "Number of output files should be 1 or %d (#input files), not %d", nset, nfile_out);
588 if (nfile_out != nset)
590 char *buf = gmx_strdup(fnms_out[0]);
591 snew(fnms_out, nset);
592 for (i = 0; (i < nset); i++)
594 snew(fnms_out[i], strlen(buf)+32);
595 sprintf(fnms_out[i], "%d_%s", i, buf);
599 do_demux(nfile_in, fnms, fnms_out, n, val, t, dt_remd, isize, index, dt, oenv);
603 snew(readtime, nfile_in+1);
604 snew(timest, nfile_in+1);
605 scan_trj_files(fnms, nfile_in, readtime, timest, imax, oenv);
607 snew(settime, nfile_in+1);
608 snew(cont_type, nfile_in+1);
609 edit_files(fnms, nfile_in, readtime, timest, settime, cont_type, bSetTime, bSort,
612 /* Check whether the output file is amongst the input files
613 * This has to be done after sorting etc.
615 out_file = fnms_out[0];
616 ftpout = fn2ftp(out_file);
618 for (i = 0; ((i < nfile_in) && (n_append == -1)); i++)
620 if (strcmp(fnms[i], out_file) == 0)
627 fprintf(stderr, "Will append to %s rather than creating a new file\n",
630 else if (n_append != -1)
632 gmx_fatal(FARGS, "Can only append to the first file which is %s (not %s)",
637 /* Not checking input format, could be dangerous :-) */
638 /* Not checking output format, equally dangerous :-) */
642 /* the default is not to change the time at all,
643 * but this is overridden by the edit_files routine
653 gmx_fatal(FARGS, "When writing TNG the input file format must also be TNG");
657 trjtools_gmx_prepare_tng_writing(out_file, 'w', NULL, &trxout,
658 fnms[0], isize, NULL, index, grpname);
662 trjtools_gmx_prepare_tng_writing(out_file, 'w', NULL, &trxout,
663 fnms[0], -1, NULL, NULL, NULL);
668 trxout = open_trx(out_file, "w");
670 memset(&frout, 0, sizeof(frout));
676 if (!read_first_frame(oenv, &status, out_file, &fr, FLAGS))
678 gmx_fatal(FARGS, "Reading first frame from %s", out_file);
681 stfio = trx_get_fileio(status);
682 if (!bKeepLast && !bOverwrite)
684 fprintf(stderr, "\n\nWARNING: Appending without -overwrite implies -keeplast "
685 "between the first two files. \n"
686 "If the trajectories have an overlap and have not been written binary \n"
687 "reproducible this will produce an incorrect trajectory!\n\n");
689 filetype = gmx_fio_getftp(stfio);
690 /* Fails if last frame is incomplete
691 * We can't do anything about it without overwriting
693 if (filetype == efXTC || filetype == efTNG)
695 lasttime = trx_get_time_of_final_frame(status);
700 while (read_next_frame(oenv, status, &fr))
706 bKeepLastAppend = TRUE;
708 trxout = open_trx(out_file, "a");
712 if (gmx_fio_getftp(stfio) != efXTC)
714 gmx_fatal(FARGS, "Overwrite only supported for XTC." );
716 last_frame_time = trx_get_time_of_final_frame(status);
718 /* xtc_seek_time broken for trajectories containing only 1 or 2 frames
719 * or when seek time = 0 */
720 if (nfile_in > 1 && settime[1] < last_frame_time+timest[0]*0.5)
722 /* Jump to one time-frame before the start of next
724 searchtime = settime[1]-timest[0]*1.25;
728 searchtime = last_frame_time;
730 if (xtc_seek_time(stfio, searchtime, fr.natoms, TRUE))
732 gmx_fatal(FARGS, "Error seeking to append position.");
734 read_next_frame(oenv, status, &fr);
735 if (fabs(searchtime - fr.time) > timest[0]*0.5)
737 gmx_fatal(FARGS, "Error seeking: attempted to seek to %f but got %f.",
738 searchtime, fr.time);
741 fpos = gmx_fio_ftell(stfio);
743 trxout = open_trx(out_file, "r+");
744 if (gmx_fio_seek(trx_get_fileio(trxout), fpos))
746 gmx_fatal(FARGS, "Error seeking to append position.");
749 printf("\n Will append after %f \n", lasttime);
752 /* Lets stitch up some files */
753 timestep = timest[0];
754 for (i = n_append+1; (i < nfile_in); i++)
758 /* set the next time from the last frame in previous file */
761 /* When writing TNG the step determine which frame to write. Use an
762 * offset to be able to increase steps properly when changing files. */
765 prevEndStep = frout.step;
770 if (cont_type[i] == TIME_CONTINUE)
773 begin += 0.5*timestep;
774 settime[i] = frout.time;
775 cont_type[i] = TIME_EXPLICIT;
777 else if (cont_type[i] == TIME_LAST)
780 begin += 0.5*timestep;
782 /* Or, if the time in the next part should be changed by the
783 * same amount, start at half a timestep from the last time
784 * so we dont repeat frames.
786 /* I don't understand the comment above, but for all the cases
787 * I tried the code seems to work properly. B. Hess 2008-4-2.
790 /* Or, if time is set explicitly, we check for overlap/gap */
791 if (cont_type[i] == TIME_EXPLICIT)
793 if ( ( i < nfile_in ) &&
794 ( frout.time < settime[i]-1.5*timestep ) )
796 fprintf(stderr, "WARNING: Frames around t=%f %s have a different "
797 "spacing than the rest,\n"
798 "might be a gap or overlap that couldn't be corrected "
799 "automatically.\n", output_env_conv_time(oenv, frout.time),
800 output_env_get_time_unit(oenv));
805 /* if we don't have a timestep in the current file, use the old one */
808 timestep = timest[i];
810 read_first_frame(oenv, &status, fnms[i], &fr, FLAGS);
814 fprintf(stderr, "\nWARNING: Couldn't find a time in the frame.\n");
817 if (cont_type[i] == TIME_EXPLICIT)
819 t_corr = settime[i]-fr.time;
821 /* t_corr is the amount we want to change the time.
822 * If the user has chosen not to change the time for
823 * this part of the trajectory t_corr remains at
824 * the value it had in the last part, changing this
825 * by the same amount.
826 * If no value was given for the first trajectory part
827 * we let the time start at zero, see the edit_files routine.
833 if (lasttime != NOTSET)
835 printf("lasttime %g\n", lasttime);
840 /* copy the input frame to the output frame */
842 /* set the new time by adding the correct calculated above */
843 frout.time += t_corr;
846 frout.step += prevEndStep;
848 /* quit if we have reached the end of what should be written */
849 if ((end > 0) && (frout.time > end+GMX_REAL_EPS))
855 /* determine if we should write this frame (dt is handled elsewhere) */
856 if (bCat) /* write all frames of all files */
860 else if (bKeepLast || (bKeepLastAppend && i == 1))
861 /* write till last frame of this traj
862 and skip first frame(s) of next traj */
864 bWrite = ( frout.time > lasttime+0.5*timestep );
866 else /* write till first frame of next traj */
868 bWrite = ( frout.time < settime[i+1]-0.5*timestep );
871 if (bWrite && (frout.time >= begin) )
876 first_time = frout.time;
878 lasttime = frout.time;
879 if (dt == 0 || bRmod(frout.time, first_time, dt))
882 last_ok_t = frout.time;
885 fprintf(stderr, "\nContinue writing frames from %s t=%g %s, "
887 fnms[i], output_env_conv_time(oenv, frout.time), output_env_get_time_unit(oenv),
894 write_trxframe_indexed(trxout, &frout, isize, index,
899 write_trxframe(trxout, &frout, NULL);
901 if ( ((frame % 10) == 0) || (frame < 10) )
903 fprintf(stderr, " -> frame %6d time %8.3f %s \r",
904 frame_out, output_env_conv_time(oenv, frout.time), output_env_get_time_unit(oenv));
909 while (read_next_frame(oenv, status, &fr));
913 earliersteps += step;
919 fprintf(stderr, "\nLast frame written was %d, time %f %s\n",
920 frame, output_env_conv_time(oenv, last_ok_t), output_env_get_time_unit(oenv));