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45 #include "gromacs/commandline/pargs.h"
46 #include "gromacs/fileio/confio.h"
47 #include "gromacs/fileio/gmxfio.h"
48 #include "gromacs/fileio/pdbio.h"
49 #include "gromacs/fileio/tngio.h"
50 #include "gromacs/fileio/tngio_for_tools.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 */
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[std::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;
477 t_trxstatus *status, *trxout = NULL;
479 t_trxframe fr, frout;
480 char **fnms, **fnms_out, *out_file;
482 gmx_bool bNewFile, bIndex, bWrite;
483 int nfile_in, nfile_out, *cont_type;
484 real *readtime, *timest, *settime;
485 real first_time = 0, lasttime = NOTSET, last_ok_t = -1, timestep;
486 real last_frame_time, searchtime;
488 atom_id *index = NULL, imax;
490 real **val = NULL, *t = NULL, dt_remd;
491 int n, nset, ftpout = -1, prevEndStep = 0, filetype;
496 { efTRX, "-f", NULL, ffRDMULT },
497 { efTRO, "-o", NULL, ffWRMULT },
498 { efNDX, "-n", "index", ffOPTRD },
499 { efXVG, "-demux", "remd", ffOPTRD }
502 #define NFILE asize(fnm)
504 if (!parse_common_args(&argc, argv, PCA_TIME_UNIT, NFILE, fnm,
505 asize(pa), pa, asize(desc), desc, 0, NULL, &oenv))
510 bIndex = ftp2bSet(efNDX, NFILE, fnm);
511 bDeMux = ftp2bSet(efXVG, NFILE, fnm);
512 bSort = bSort && !bDeMux;
517 printf("Select group for output\n");
518 rd_index(ftp2fn(efNDX, NFILE, fnm), 1, &isize, &index, &grpname);
521 for (i = 1; i < isize; i++)
523 imax = std::max(imax, index[i]);
530 val = read_xvg_time(opt2fn("-demux", NFILE, fnm), TRUE,
531 opt2parg_bSet("-b", npargs, pa), begin,
532 opt2parg_bSet("-e", npargs, pa), end, 1, &nset, &n,
534 printf("Read %d sets of %d points, dt = %g\n\n", nset, n, dt_remd);
537 fprintf(debug, "Dump of replica_index.xvg\n");
538 for (i = 0; (i < n); i++)
540 fprintf(debug, "%10g", t[i]);
541 for (j = 0; (j < nset); j++)
543 fprintf(debug, " %3d", gmx_nint(val[j][i]));
545 fprintf(debug, "\n");
550 nfile_in = opt2fns(&fnms, "-f", NFILE, fnm);
553 gmx_fatal(FARGS, "No input files!" );
556 if (bDeMux && (nfile_in != nset))
558 gmx_fatal(FARGS, "You have specified %d files and %d entries in the demux table", nfile_in, nset);
561 ftpin = fn2ftp(fnms[0]);
563 for (i = 1; i < nfile_in; i++)
565 if (ftpin != fn2ftp(fnms[i]))
567 gmx_fatal(FARGS, "All input files must be of the same format");
571 nfile_out = opt2fns(&fnms_out, "-o", NFILE, fnm);
574 gmx_fatal(FARGS, "No output files!");
576 if ((nfile_out > 1) && !bDeMux)
578 gmx_fatal(FARGS, "Don't know what to do with more than 1 output file if not demultiplexing");
580 else if (bDeMux && (nfile_out != nset) && (nfile_out != 1))
582 gmx_fatal(FARGS, "Number of output files should be 1 or %d (#input files), not %d", nset, nfile_out);
586 if (nfile_out != nset)
588 char *buf = gmx_strdup(fnms_out[0]);
589 snew(fnms_out, nset);
590 for (i = 0; (i < nset); i++)
592 snew(fnms_out[i], std::strlen(buf)+32);
593 sprintf(fnms_out[i], "%d_%s", i, buf);
597 do_demux(nfile_in, fnms, fnms_out, n, val, t, dt_remd, isize, index, dt, oenv);
601 snew(readtime, nfile_in+1);
602 snew(timest, nfile_in+1);
603 scan_trj_files(fnms, nfile_in, readtime, timest, imax, oenv);
605 snew(settime, nfile_in+1);
606 snew(cont_type, nfile_in+1);
607 edit_files(fnms, nfile_in, readtime, timest, settime, cont_type, bSetTime, bSort,
610 /* Check whether the output file is amongst the input files
611 * This has to be done after sorting etc.
613 out_file = fnms_out[0];
614 ftpout = fn2ftp(out_file);
616 for (i = 0; ((i < nfile_in) && (n_append == -1)); i++)
618 if (std::strcmp(fnms[i], out_file) == 0)
625 fprintf(stderr, "Will append to %s rather than creating a new file\n",
628 else if (n_append != -1)
630 gmx_fatal(FARGS, "Can only append to the first file which is %s (not %s)",
634 /* Not checking input format, could be dangerous :-) */
635 /* Not checking output format, equally dangerous :-) */
639 /* the default is not to change the time at all,
640 * but this is overridden by the edit_files routine
650 gmx_fatal(FARGS, "When writing TNG the input file format must also be TNG");
654 trjtools_gmx_prepare_tng_writing(out_file, 'w', NULL, &trxout,
655 fnms[0], isize, NULL, index, grpname);
659 trjtools_gmx_prepare_tng_writing(out_file, 'w', NULL, &trxout,
660 fnms[0], -1, NULL, NULL, NULL);
665 trxout = open_trx(out_file, "w");
667 std::memset(&frout, 0, sizeof(frout));
673 if (!read_first_frame(oenv, &status, out_file, &fr, FLAGS))
675 gmx_fatal(FARGS, "Reading first frame from %s", out_file);
678 stfio = trx_get_fileio(status);
679 if (!bKeepLast && !bOverwrite)
681 fprintf(stderr, "\n\nWARNING: Appending without -overwrite implies -keeplast "
682 "between the first two files. \n"
683 "If the trajectories have an overlap and have not been written binary \n"
684 "reproducible this will produce an incorrect trajectory!\n\n");
686 filetype = gmx_fio_getftp(stfio);
687 /* Fails if last frame is incomplete
688 * We can't do anything about it without overwriting
690 if (filetype == efXTC || filetype == efTNG)
692 lasttime = trx_get_time_of_final_frame(status);
697 while (read_next_frame(oenv, status, &fr))
703 bKeepLastAppend = TRUE;
705 trxout = open_trx(out_file, "a");
709 if (gmx_fio_getftp(stfio) != efXTC)
711 gmx_fatal(FARGS, "Overwrite only supported for XTC." );
713 last_frame_time = trx_get_time_of_final_frame(status);
715 /* xtc_seek_time broken for trajectories containing only 1 or 2 frames
716 * or when seek time = 0 */
717 if (nfile_in > 1 && settime[1] < last_frame_time+timest[0]*0.5)
719 /* Jump to one time-frame before the start of next
721 searchtime = settime[1]-timest[0]*1.25;
725 searchtime = last_frame_time;
727 if (xtc_seek_time(stfio, searchtime, fr.natoms, TRUE))
729 gmx_fatal(FARGS, "Error seeking to append position.");
731 read_next_frame(oenv, status, &fr);
732 if (std::abs(searchtime - fr.time) > timest[0]*0.5)
734 gmx_fatal(FARGS, "Error seeking: attempted to seek to %f but got %f.",
735 searchtime, fr.time);
738 fpos = gmx_fio_ftell(stfio);
740 trxout = open_trx(out_file, "r+");
741 if (gmx_fio_seek(trx_get_fileio(trxout), fpos))
743 gmx_fatal(FARGS, "Error seeking to append position.");
746 printf("\n Will append after %f \n", lasttime);
749 /* Lets stitch up some files */
750 timestep = timest[0];
751 for (i = n_append+1; (i < nfile_in); i++)
755 /* set the next time from the last frame in previous file */
758 /* When writing TNG the step determine which frame to write. Use an
759 * offset to be able to increase steps properly when changing files. */
762 prevEndStep = frout.step;
767 if (cont_type[i] == TIME_CONTINUE)
770 begin += 0.5*timestep;
771 settime[i] = frout.time;
772 cont_type[i] = TIME_EXPLICIT;
774 else if (cont_type[i] == TIME_LAST)
777 begin += 0.5*timestep;
779 /* Or, if the time in the next part should be changed by the
780 * same amount, start at half a timestep from the last time
781 * so we dont repeat frames.
783 /* I don't understand the comment above, but for all the cases
784 * I tried the code seems to work properly. B. Hess 2008-4-2.
787 /* Or, if time is set explicitly, we check for overlap/gap */
788 if (cont_type[i] == TIME_EXPLICIT)
790 if ( ( i < nfile_in ) &&
791 ( frout.time < settime[i]-1.5*timestep ) )
793 fprintf(stderr, "WARNING: Frames around t=%f %s have a different "
794 "spacing than the rest,\n"
795 "might be a gap or overlap that couldn't be corrected "
796 "automatically.\n", output_env_conv_time(oenv, frout.time),
797 output_env_get_time_unit(oenv));
802 /* if we don't have a timestep in the current file, use the old one */
805 timestep = timest[i];
807 read_first_frame(oenv, &status, fnms[i], &fr, FLAGS);
811 fprintf(stderr, "\nWARNING: Couldn't find a time in the frame.\n");
814 if (cont_type[i] == TIME_EXPLICIT)
816 t_corr = settime[i]-fr.time;
818 /* t_corr is the amount we want to change the time.
819 * If the user has chosen not to change the time for
820 * this part of the trajectory t_corr remains at
821 * the value it had in the last part, changing this
822 * by the same amount.
823 * If no value was given for the first trajectory part
824 * we let the time start at zero, see the edit_files routine.
830 if (lasttime != NOTSET)
832 printf("lasttime %g\n", lasttime);
837 /* copy the input frame to the output frame */
839 /* set the new time by adding the correct calculated above */
840 frout.time += t_corr;
843 frout.step += prevEndStep;
845 /* quit if we have reached the end of what should be written */
846 if ((end > 0) && (frout.time > end+GMX_REAL_EPS))
852 /* determine if we should write this frame (dt is handled elsewhere) */
853 if (bCat) /* write all frames of all files */
857 else if (bKeepLast || (bKeepLastAppend && i == 1))
858 /* write till last frame of this traj
859 and skip first frame(s) of next traj */
861 bWrite = ( frout.time > lasttime+0.5*timestep );
863 else /* write till first frame of next traj */
865 bWrite = ( frout.time < settime[i+1]-0.5*timestep );
868 if (bWrite && (frout.time >= begin) )
873 first_time = frout.time;
875 lasttime = frout.time;
876 if (dt == 0 || bRmod(frout.time, first_time, dt))
879 last_ok_t = frout.time;
882 fprintf(stderr, "\nContinue writing frames from %s t=%g %s, "
884 fnms[i], output_env_conv_time(oenv, frout.time), output_env_get_time_unit(oenv),
891 write_trxframe_indexed(trxout, &frout, isize, index,
896 write_trxframe(trxout, &frout, NULL);
898 if ( ((frame % 10) == 0) || (frame < 10) )
900 fprintf(stderr, " -> frame %6d time %8.3f %s \r",
901 frame_out, output_env_conv_time(oenv, frout.time), output_env_get_time_unit(oenv));
906 while (read_next_frame(oenv, status, &fr));
914 fprintf(stderr, "\nLast frame written was %d, time %f %s\n",
915 frame, output_env_conv_time(oenv, last_ok_t), output_env_get_time_unit(oenv));