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45 #include "gromacs/fileio/gmxfio.h"
46 #include "gromacs/fileio/tpxio.h"
47 #include "gromacs/fileio/trxio.h"
48 #include "gromacs/fileio/trnio.h"
50 #include "gromacs/fileio/futil.h"
51 #include "gromacs/fileio/pdbio.h"
52 #include "gromacs/fileio/confio.h"
56 #include "gromacs/fileio/xtcio.h"
59 #include "gromacs/fileio/g87io.h"
62 #include "gromacs/fileio/xdrf.h"
65 #define TIME_EXPLICIT 0
66 #define TIME_CONTINUE 1
71 #define FLAGS (TRX_READ_X | TRX_READ_V | TRX_READ_F)
73 static void scan_trj_files(char **fnms, int nfiles, real *readtime,
74 real *timestep, atom_id imax,
75 const output_env_t oenv)
77 /* Check start time of all files */
84 for (i = 0; i < nfiles; i++)
86 ok = read_first_frame(oenv, &status, fnms[i], &fr, FLAGS);
90 gmx_fatal(FARGS, "\nCouldn't read frame from file." );
94 readtime[i] = fr.time;
99 fprintf(stderr, "\nWARNING: Couldn't find a time in the frame.\n");
110 if (natoms != fr.natoms)
112 gmx_fatal(FARGS, "\nDifferent numbers of atoms (%d/%d) in files",
118 if (fr.natoms <= imax)
120 gmx_fatal(FARGS, "\nNot enough atoms (%d) for index group (%d)",
125 ok = read_next_frame(oenv, status, &fr);
128 timestep[i] = fr.time - readtime[i];
149 fprintf(stderr, "\n");
153 static void sort_files(char **fnms, real *settime, int nfile)
159 for (i = 0; i < nfile; i++)
162 for (j = i + 1; j < nfile; j++)
164 if (settime[j] < settime[minidx])
171 timeswap = settime[i];
172 settime[i] = settime[minidx];
173 settime[minidx] = timeswap;
175 fnms[i] = fnms[minidx];
176 fnms[minidx] = chptr;
181 static void edit_files(char **fnms, int nfiles, real *readtime, real *timestep,
182 real *settime, int *cont_type, gmx_bool bSetTime,
183 gmx_bool bSort, const output_env_t oenv)
187 char inputstring[STRLEN], *chptr;
191 fprintf(stderr, "\n\nEnter the new start time (%s) for each file.\n"
192 "There are two special options, both disable sorting:\n\n"
193 "c (continue) - The start time is taken from the end\n"
194 "of the previous file. Use it when your continuation run\n"
195 "restarts with t=0.\n\n"
196 "l (last) - The time in this file will be changed the\n"
197 "same amount as in the previous. Use it when the time in the\n"
198 "new run continues from the end of the previous one,\n"
199 "since this takes possible overlap into account.\n\n",
200 output_env_get_time_unit(oenv));
204 " File Current start (%s) New start (%s)\n"
205 "---------------------------------------------------------\n",
206 output_env_get_time_unit(oenv), output_env_get_time_unit(oenv));
208 for (i = 0; i < nfiles; i++)
210 fprintf(stderr, "%25s %10.3f %s ", fnms[i],
211 output_env_conv_time(oenv, readtime[i]), output_env_get_time_unit(oenv));
215 if (NULL == fgets(inputstring, STRLEN - 1, stdin))
217 gmx_fatal(FARGS, "Error reading user input" );
220 inputstring[strlen(inputstring)-1] = 0;
222 if (inputstring[0] == 'c' || inputstring[0] == 'C')
224 cont_type[i] = TIME_CONTINUE;
227 settime[i] = FLT_MAX;
229 else if (inputstring[0] == 'l' ||
230 inputstring[0] == 'L')
232 cont_type[i] = TIME_LAST;
235 settime[i] = FLT_MAX;
239 settime[i] = strtod(inputstring, &chptr)*
240 output_env_get_time_invfactor(oenv);
241 if (chptr == inputstring)
243 fprintf(stderr, "'%s' not recognized as a floating point number, 'c' or 'l'. "
244 "Try again: ", inputstring);
248 cont_type[i] = TIME_EXPLICIT;
255 if (cont_type[0] != TIME_EXPLICIT)
257 cont_type[0] = TIME_EXPLICIT;
263 for (i = 0; i < nfiles; i++)
265 settime[i] = readtime[i];
270 fprintf(stderr, "Sorting disabled.\n");
274 sort_files(fnms, settime, nfiles);
276 /* Write out the new order and start times */
277 fprintf(stderr, "\nSummary of files and start times used:\n\n"
278 " File Start time Time step\n"
279 "---------------------------------------------------------\n");
280 for (i = 0; i < nfiles; i++)
282 switch (cont_type[i])
285 fprintf(stderr, "%25s %10.3f %s %10.3f %s",
287 output_env_conv_time(oenv, settime[i]), output_env_get_time_unit(oenv),
288 output_env_conv_time(oenv, timestep[i]), output_env_get_time_unit(oenv));
290 cont_type[i-1] == TIME_EXPLICIT && settime[i] == settime[i-1])
292 fprintf(stderr, " WARNING: same Start time as previous");
294 fprintf(stderr, "\n");
297 fprintf(stderr, "%25s Continue from last file\n", fnms[i]);
300 fprintf(stderr, "%25s Change by same amount as last file\n",
305 fprintf(stderr, "\n");
307 settime[nfiles] = FLT_MAX;
308 cont_type[nfiles] = TIME_EXPLICIT;
309 readtime[nfiles] = FLT_MAX;
312 static void do_demux(int nset, char *fnms[], char *fnms_out[], int nval,
313 real **value, real *time, real dt_remd, int isize,
314 atom_id index[], real dt, const output_env_t oenv)
316 int i, j, k, natoms, nnn;
317 t_trxstatus **fp_in, **fp_out;
318 gmx_bool bCont, *bSet;
319 real t, first_time = 0;
327 for (i = 0; (i < nset); i++)
329 nnn = read_first_frame(oenv, &(fp_in[i]), fnms[i], &(trx[i]),
334 first_time = trx[i].time;
336 else if (natoms != nnn)
338 gmx_fatal(FARGS, "Trajectory file %s has %d atoms while previous trajs had %d atoms", fnms[i], nnn, natoms);
344 else if (t != trx[i].time)
346 gmx_fatal(FARGS, "Trajectory file %s has time %f while previous trajs had time %f", fnms[i], trx[i].time, t);
351 for (i = 0; (i < nset); i++)
353 fp_out[i] = open_trx(fnms_out[i], "w");
356 if (gmx_nint(time[k] - t) != 0)
358 gmx_fatal(FARGS, "First time in demuxing table does not match trajectories");
362 while ((k+1 < nval) && ((trx[0].time - time[k+1]) > dt_remd*0.1))
368 fprintf(debug, "trx[0].time = %g, time[k] = %g\n", trx[0].time, time[k]);
370 for (i = 0; (i < nset); i++)
374 for (i = 0; (i < nset); i++)
376 j = gmx_nint(value[i][k]);
377 range_check(j, 0, nset);
380 gmx_fatal(FARGS, "Demuxing the same replica %d twice at time %f",
385 if (dt == 0 || bRmod(trx[i].time, first_time, dt))
389 write_trxframe_indexed(fp_out[j], &trx[i], isize, index, NULL);
393 write_trxframe(fp_out[j], &trx[i], NULL);
399 for (i = 0; (i < nset); i++)
401 bCont = bCont && read_next_frame(oenv, fp_in[i], &trx[i]);
406 for (i = 0; (i < nset); i++)
409 close_trx(fp_out[i]);
413 int gmx_trjcat(int argc, char *argv[])
418 "[TT]trjcat[tt] concatenates several input trajectory files in sorted order. ",
419 "In case of double time frames the one in the later file is used. ",
420 "By specifying [TT]-settime[tt] you will be asked for the start time ",
421 "of each file. The input files are taken from the command line, ",
422 "such that a command like [TT]trjcat -f *.trr -o fixed.trr[tt] should do ",
423 "the trick. Using [TT]-cat[tt], you can simply paste several files ",
424 "together without removal of frames with identical time stamps.[PAR]",
425 "One important option is inferred when the output file is amongst the",
426 "input files. In that case that particular file will be appended to",
427 "which implies you do not need to store double the amount of data.",
428 "Obviously the file to append to has to be the one with lowest starting",
429 "time since one can only append at the end of a file.[PAR]",
430 "If the [TT]-demux[tt] option is given, the N trajectories that are",
431 "read, are written in another order as specified in the [TT].xvg[tt] file.",
432 "The [TT].xvg[tt] file should contain something like:[PAR]",
433 "[TT]0 0 1 2 3 4 5[BR]",
434 "2 1 0 2 3 5 4[tt][BR]",
435 "Where 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 [TT].xvg[tt] file then the program",
440 "tries to be smart. Beware."
442 static gmx_bool bVels = TRUE;
444 static gmx_bool bCat = FALSE;
445 static gmx_bool bSort = TRUE;
446 static gmx_bool bKeepLast = FALSE;
447 static gmx_bool bKeepLastAppend = FALSE;
448 static gmx_bool bOverwrite = FALSE;
449 static gmx_bool bSetTime = FALSE;
450 static gmx_bool bDeMux;
451 static real begin = -1;
452 static real end = -1;
458 { "-b", FALSE, etTIME,
459 { &begin }, "First time to use (%t)" },
460 { "-e", FALSE, etTIME,
461 { &end }, "Last time to use (%t)" },
462 { "-dt", FALSE, etTIME,
463 { &dt }, "Only write frame when t MOD dt = first time (%t)" },
464 { "-prec", FALSE, etINT,
465 { &prec }, "Precision for [TT].xtc[tt] and [TT].gro[tt] writing in number of decimal places" },
466 { "-vel", FALSE, etBOOL,
467 { &bVels }, "Read and write velocities if possible" },
468 { "-settime", FALSE, etBOOL,
469 { &bSetTime }, "Change starting time interactively" },
470 { "-sort", FALSE, etBOOL,
471 { &bSort }, "Sort trajectory files (not frames)" },
472 { "-keeplast", FALSE, etBOOL,
473 { &bKeepLast }, "Keep overlapping frames at end of trajectory" },
474 { "-overwrite", FALSE, etBOOL,
475 { &bOverwrite }, "Overwrite overlapping frames during appending" },
476 { "-cat", FALSE, etBOOL,
477 { &bCat }, "Do not discard double time frames" }
479 #define npargs asize(pa)
480 int ftpin, i, frame, frame_out, step = 0, trjout = 0;
484 t_trxframe fr, frout;
485 char **fnms, **fnms_out, *in_file, *out_file;
487 t_trxstatus *trxout = NULL;
488 gmx_bool bNewFile, bIndex, bWrite;
489 int earliersteps, nfile_in, nfile_out, *cont_type, last_ok_step;
490 real *readtime, *timest, *settime;
491 real first_time = 0, lasttime = NOTSET, last_ok_t = -1, timestep;
492 real last_frame_time, searchtime;
494 atom_id *index = NULL, imax;
496 real **val = NULL, *t = NULL, dt_remd;
503 { efTRX, "-f", NULL, ffRDMULT },
504 { efTRO, "-o", NULL, ffWRMULT },
505 { efNDX, "-n", "index", ffOPTRD },
506 { efXVG, "-demux", "remd", ffOPTRD }
509 #define NFILE asize(fnm)
511 if (!parse_common_args(&argc, argv, PCA_BE_NICE | PCA_TIME_UNIT, NFILE, fnm,
512 asize(pa), pa, asize(desc), desc, 0, NULL, &oenv))
517 bIndex = ftp2bSet(efNDX, NFILE, fnm);
518 bDeMux = ftp2bSet(efXVG, NFILE, fnm);
519 bSort = bSort && !bDeMux;
524 printf("Select group for output\n");
525 rd_index(ftp2fn(efNDX, NFILE, fnm), 1, &isize, &index, &grpname);
528 for (i = 1; i < isize; i++)
530 imax = max(imax, index[i]);
537 val = read_xvg_time(opt2fn("-demux", NFILE, fnm), TRUE,
538 opt2parg_bSet("-b", npargs, pa), begin,
539 opt2parg_bSet("-e", npargs, pa), end, 1, &nset, &n,
541 printf("Read %d sets of %d points, dt = %g\n\n", nset, n, dt_remd);
544 fprintf(debug, "Dump of replica_index.xvg\n");
545 for (i = 0; (i < n); i++)
547 fprintf(debug, "%10g", t[i]);
548 for (j = 0; (j < nset); j++)
550 fprintf(debug, " %3d", gmx_nint(val[j][i]));
552 fprintf(debug, "\n");
556 /* prec is in nr of decimal places, xtcprec is a multiplication factor: */
558 for (i = 0; i < prec; i++)
563 nfile_in = opt2fns(&fnms, "-f", NFILE, fnm);
566 gmx_fatal(FARGS, "No input files!" );
569 if (bDeMux && (nfile_in != nset))
571 gmx_fatal(FARGS, "You have specified %d files and %d entries in the demux table", nfile_in, nset);
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 = 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];
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
649 trxout = open_trx(out_file, "w");
650 memset(&frout, 0, sizeof(frout));
656 if (!read_first_frame(oenv, &status, out_file, &fr, FLAGS))
658 gmx_fatal(FARGS, "Reading first frame from %s", out_file);
661 stfio = trx_get_fileio(status);
662 if (!bKeepLast && !bOverwrite)
664 fprintf(stderr, "\n\nWARNING: Appending without -overwrite implies -keeplast "
665 "between the first two files. \n"
666 "If the trajectories have an overlap and have not been written binary \n"
667 "reproducible this will produce an incorrect trajectory!\n\n");
669 /* Fails if last frame is incomplete
670 * We can't do anything about it without overwriting
672 if (gmx_fio_getftp(stfio) == efXTC)
675 xdr_xtc_get_last_frame_time(gmx_fio_getfp(stfio),
676 gmx_fio_getxdr(stfio),
681 gmx_fatal(FARGS, "Error reading last frame. Maybe seek not supported." );
686 while (read_next_frame(oenv, status, &fr))
692 bKeepLastAppend = TRUE;
694 trxout = open_trx(out_file, "a");
698 if (gmx_fio_getftp(stfio) != efXTC)
700 gmx_fatal(FARGS, "Overwrite only supported for XTC." );
703 xdr_xtc_get_last_frame_time(gmx_fio_getfp(stfio),
704 gmx_fio_getxdr(stfio),
708 gmx_fatal(FARGS, "Error reading last frame. Maybe seek not supported." );
710 /* xtc_seek_time broken for trajectories containing only 1 or 2 frames
711 * or when seek time = 0 */
712 if (nfile_in > 1 && settime[1] < last_frame_time+timest[0]*0.5)
714 /* Jump to one time-frame before the start of next
716 searchtime = settime[1]-timest[0]*1.25;
720 searchtime = last_frame_time;
722 if (xtc_seek_time(stfio, searchtime, fr.natoms, TRUE))
724 gmx_fatal(FARGS, "Error seeking to append position.");
726 read_next_frame(oenv, status, &fr);
727 if (fabs(searchtime - fr.time) > timest[0]*0.5)
729 gmx_fatal(FARGS, "Error seeking: attempted to seek to %f but got %f.",
730 searchtime, fr.time);
733 fpos = gmx_fio_ftell(stfio);
735 trxout = open_trx(out_file, "r+");
736 if (gmx_fio_seek(trx_get_fileio(trxout), fpos))
738 gmx_fatal(FARGS, "Error seeking to append position.");
741 printf("\n Will append after %f \n", lasttime);
744 /* Lets stitch up some files */
745 timestep = timest[0];
746 for (i = n_append+1; (i < nfile_in); i++)
750 /* set the next time from the last frame in previous file */
755 if (cont_type[i] == TIME_CONTINUE)
758 begin += 0.5*timestep;
759 settime[i] = frout.time;
760 cont_type[i] = TIME_EXPLICIT;
762 else if (cont_type[i] == TIME_LAST)
765 begin += 0.5*timestep;
767 /* Or, if the time in the next part should be changed by the
768 * same amount, start at half a timestep from the last time
769 * so we dont repeat frames.
771 /* I don't understand the comment above, but for all the cases
772 * I tried the code seems to work properly. B. Hess 2008-4-2.
775 /* Or, if time is set explicitly, we check for overlap/gap */
776 if (cont_type[i] == TIME_EXPLICIT)
778 if ( ( i < nfile_in ) &&
779 ( frout.time < settime[i]-1.5*timestep ) )
781 fprintf(stderr, "WARNING: Frames around t=%f %s have a different "
782 "spacing than the rest,\n"
783 "might be a gap or overlap that couldn't be corrected "
784 "automatically.\n", output_env_conv_time(oenv, frout.time),
785 output_env_get_time_unit(oenv));
790 /* if we don't have a timestep in the current file, use the old one */
793 timestep = timest[i];
795 read_first_frame(oenv, &status, fnms[i], &fr, FLAGS);
799 fprintf(stderr, "\nWARNING: Couldn't find a time in the frame.\n");
802 if (cont_type[i] == TIME_EXPLICIT)
804 t_corr = settime[i]-fr.time;
806 /* t_corr is the amount we want to change the time.
807 * If the user has chosen not to change the time for
808 * this part of the trajectory t_corr remains at
809 * the value it had in the last part, changing this
810 * by the same amount.
811 * If no value was given for the first trajectory part
812 * we let the time start at zero, see the edit_files routine.
818 if (lasttime != NOTSET)
820 printf("lasttime %g\n", lasttime);
825 /* copy the input frame to the output frame */
827 /* set the new time by adding the correct calculated above */
828 frout.time += t_corr;
829 /* quit if we have reached the end of what should be written */
830 if ((end > 0) && (frout.time > end+GMX_REAL_EPS))
836 /* determine if we should write this frame (dt is handled elsewhere) */
837 if (bCat) /* write all frames of all files */
841 else if (bKeepLast || (bKeepLastAppend && i == 1))
842 /* write till last frame of this traj
843 and skip first frame(s) of next traj */
845 bWrite = ( frout.time > lasttime+0.5*timestep );
847 else /* write till first frame of next traj */
849 bWrite = ( frout.time < settime[i+1]-0.5*timestep );
852 if (bWrite && (frout.time >= begin) )
857 first_time = frout.time;
859 lasttime = frout.time;
860 if (dt == 0 || bRmod(frout.time, first_time, dt))
863 last_ok_t = frout.time;
866 fprintf(stderr, "\nContinue writing frames from %s t=%g %s, "
868 fnms[i], output_env_conv_time(oenv, frout.time), output_env_get_time_unit(oenv),
875 write_trxframe_indexed(trxout, &frout, isize, index,
880 write_trxframe(trxout, &frout, NULL);
882 if ( ((frame % 10) == 0) || (frame < 10) )
884 fprintf(stderr, " -> frame %6d time %8.3f %s \r",
885 frame_out, output_env_conv_time(oenv, frout.time), output_env_get_time_unit(oenv));
890 while (read_next_frame(oenv, status, &fr));
894 earliersteps += step;
900 fprintf(stderr, "\nLast frame written was %d, time %f %s\n",
901 frame, output_env_conv_time(oenv, last_ok_t), output_env_get_time_unit(oenv));