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47 #include "gromacs/utility/smalloc.h"
49 #include "gromacs/fileio/gmxfio.h"
50 #include "gromacs/fileio/tpxio.h"
51 #include "gromacs/fileio/trxio.h"
52 #include "gromacs/fileio/trnio.h"
53 #include "gromacs/fileio/tngio_for_tools.h"
54 #include "gromacs/commandline/pargs.h"
55 #include "gromacs/fileio/futil.h"
56 #include "gromacs/fileio/pdbio.h"
57 #include "gromacs/fileio/confio.h"
61 #include "gromacs/fileio/xtcio.h"
68 #include "gromacs/math/do_fit.h"
69 #include "gmx_fatal.h"
76 euSel, euRect, euTric, euCompact, euNR
80 static void calc_pbc_cluster(int ecenter, int nrefat, t_topology *top, int ePBC,
81 rvec x[], atom_id index[], matrix box)
83 int m, i, j, j0, j1, jj, ai, aj;
86 rvec dx, xtest, box_center;
87 int nmol, imol_center;
89 gmx_bool *bMol, *bTmp;
90 rvec *m_com, *m_shift;
98 calc_box_center(ecenter, box, box_center);
100 /* Initiate the pbc structure */
101 memset(&pbc, 0, sizeof(pbc));
102 set_pbc(&pbc, ePBC, box);
104 /* Convert atom index to molecular */
106 molind = top->mols.index;
112 snew(bTmp, top->atoms.nr);
114 for (i = 0; (i < nrefat); i++)
116 /* Mark all molecules in the index */
119 /* Binary search assuming the molecules are sorted */
124 if (ai < molind[j0+1])
128 else if (ai >= molind[j1])
135 if (ai < molind[jj+1])
147 /* Double check whether all atoms in all molecules that are marked are part
148 * of the cluster. Simultaneously compute the center of geometry.
150 min_dist2 = 10*sqr(trace(box));
153 for (i = 0; i < nmol; i++)
155 for (j = molind[i]; j < molind[i+1]; j++)
157 if (bMol[i] && !bTmp[j])
159 gmx_fatal(FARGS, "Molecule %d marked for clustering but not atom %d in it - check your index!", i+1, j+1);
161 else if (!bMol[i] && bTmp[j])
163 gmx_fatal(FARGS, "Atom %d marked for clustering but not molecule %d - this is an internal error...", j+1, i+1);
167 /* Make molecule whole, move 2nd and higher atom to same periodicity as 1st atom in molecule */
170 pbc_dx(&pbc, x[j], x[j-1], dx);
171 rvec_add(x[j-1], dx, x[j]);
173 /* Compute center of geometry of molecule - m_com[i] was zeroed when we did snew() on it! */
174 rvec_inc(m_com[i], x[j]);
179 /* Normalize center of geometry */
180 fac = 1.0/(molind[i+1]-molind[i]);
181 for (m = 0; (m < DIM); m++)
185 /* Determine which molecule is closest to the center of the box */
186 pbc_dx(&pbc, box_center, m_com[i], dx);
187 tmp_r2 = iprod(dx, dx);
189 if (tmp_r2 < min_dist2)
194 cluster[ncluster++] = i;
201 fprintf(stderr, "No molecules selected in the cluster\n");
204 else if (imol_center == -1)
206 fprintf(stderr, "No central molecules could be found\n");
211 added[nadded++] = imol_center;
212 bMol[imol_center] = FALSE;
214 while (nadded < ncluster)
216 /* Find min distance between cluster molecules and those remaining to be added */
217 min_dist2 = 10*sqr(trace(box));
220 /* Loop over added mols */
221 for (i = 0; i < nadded; i++)
224 /* Loop over all mols */
225 for (j = 0; j < ncluster; j++)
228 /* check those remaining to be added */
231 pbc_dx(&pbc, m_com[aj], m_com[ai], dx);
232 tmp_r2 = iprod(dx, dx);
233 if (tmp_r2 < min_dist2)
243 /* Add the best molecule */
244 added[nadded++] = jmin;
246 /* Calculate the shift from the ai molecule */
247 pbc_dx(&pbc, m_com[jmin], m_com[imin], dx);
248 rvec_add(m_com[imin], dx, xtest);
249 rvec_sub(xtest, m_com[jmin], m_shift[jmin]);
250 rvec_inc(m_com[jmin], m_shift[jmin]);
252 for (j = molind[jmin]; j < molind[jmin+1]; j++)
254 rvec_inc(x[j], m_shift[jmin]);
256 fprintf(stdout, "\rClustering iteration %d of %d...", nadded, ncluster);
266 fprintf(stdout, "\n");
269 static void put_molecule_com_in_box(int unitcell_enum, int ecenter,
271 int natoms, t_atom atom[],
272 int ePBC, matrix box, rvec x[])
276 rvec com, new_com, shift, dx, box_center;
281 calc_box_center(ecenter, box, box_center);
282 set_pbc(&pbc, ePBC, box);
285 gmx_fatal(FARGS, "There are no molecule descriptions. I need a .tpr file for this pbc option.");
287 for (i = 0; (i < mols->nr); i++)
292 for (j = mols->index[i]; (j < mols->index[i+1] && j < natoms); j++)
295 for (d = 0; d < DIM; d++)
301 /* calculate final COM */
302 svmul(1.0/mtot, com, com);
304 /* check if COM is outside box */
305 copy_rvec(com, new_com);
306 switch (unitcell_enum)
309 put_atoms_in_box(ePBC, box, 1, &new_com);
312 put_atoms_in_triclinic_unitcell(ecenter, box, 1, &new_com);
315 put_atoms_in_compact_unitcell(ePBC, ecenter, box, 1, &new_com);
318 rvec_sub(new_com, com, shift);
319 if (norm2(shift) > 0)
323 fprintf(debug, "\nShifting position of molecule %d "
324 "by %8.3f %8.3f %8.3f\n", i+1,
325 shift[XX], shift[YY], shift[ZZ]);
327 for (j = mols->index[i]; (j < mols->index[i+1] && j < natoms); j++)
329 rvec_inc(x[j], shift);
335 static void put_residue_com_in_box(int unitcell_enum, int ecenter,
336 int natoms, t_atom atom[],
337 int ePBC, matrix box, rvec x[])
339 atom_id i, j, res_start, res_end, res_nat;
343 rvec box_center, com, new_com, shift;
345 calc_box_center(ecenter, box, box_center);
351 for (i = 0; i < natoms+1; i++)
353 if (i == natoms || (presnr != atom[i].resind && presnr != NOTSET))
355 /* calculate final COM */
357 res_nat = res_end - res_start;
358 svmul(1.0/mtot, com, com);
360 /* check if COM is outside box */
361 copy_rvec(com, new_com);
362 switch (unitcell_enum)
365 put_atoms_in_box(ePBC, box, 1, &new_com);
368 put_atoms_in_triclinic_unitcell(ecenter, box, 1, &new_com);
371 put_atoms_in_compact_unitcell(ePBC, ecenter, box, 1, &new_com);
374 rvec_sub(new_com, com, shift);
379 fprintf(debug, "\nShifting position of residue %d (atoms %u-%u) "
380 "by %g,%g,%g\n", atom[res_start].resind+1,
381 res_start+1, res_end+1, shift[XX], shift[YY], shift[ZZ]);
383 for (j = res_start; j < res_end; j++)
385 rvec_inc(x[j], shift);
391 /* remember start of new residue */
398 for (d = 0; d < DIM; d++)
404 presnr = atom[i].resind;
409 static void center_x(int ecenter, rvec x[], matrix box, int n, int nc, atom_id ci[])
412 rvec cmin, cmax, box_center, dx;
416 copy_rvec(x[ci[0]], cmin);
417 copy_rvec(x[ci[0]], cmax);
418 for (i = 0; i < nc; i++)
421 for (m = 0; m < DIM; m++)
423 if (x[ai][m] < cmin[m])
427 else if (x[ai][m] > cmax[m])
433 calc_box_center(ecenter, box, box_center);
434 for (m = 0; m < DIM; m++)
436 dx[m] = box_center[m]-(cmin[m]+cmax[m])*0.5;
439 for (i = 0; i < n; i++)
446 static void mk_filenm(char *base, const char *ext, int ndigit, int file_nr,
452 strcpy(out_file, base);
463 strncat(out_file, "00000000000", ndigit-nd);
465 sprintf(nbuf, "%d.", file_nr);
466 strcat(out_file, nbuf);
467 strcat(out_file, ext);
470 void check_trn(const char *fn)
472 if ((fn2ftp(fn) != efTRJ) && (fn2ftp(fn) != efTRR))
474 gmx_fatal(FARGS, "%s is not a trajectory file, exiting\n", fn);
478 #ifndef GMX_NATIVE_WINDOWS
479 void do_trunc(const char *fn, real t0)
492 gmx_fatal(FARGS, "You forgot to set the truncation time");
495 /* Check whether this is a .trj file */
498 in = open_trn(fn, "r");
499 fp = gmx_fio_getfp(in);
502 fprintf(stderr, "Sorry, can not trunc %s, truncation of this filetype is not supported\n", fn);
508 fpos = gmx_fio_ftell(in);
510 while (!bStop && fread_trnheader(in, &sh, &bOK))
512 fread_htrn(in, &sh, NULL, NULL, NULL, NULL);
513 fpos = gmx_ftell(fp);
517 gmx_fseek(fp, fpos, SEEK_SET);
523 fprintf(stderr, "Do you REALLY want to truncate this trajectory (%s) at:\n"
524 "frame %d, time %g, bytes %ld ??? (type YES if so)\n",
525 fn, j, t, (long int)fpos);
526 if (1 != scanf("%s", yesno))
528 gmx_fatal(FARGS, "Error reading user input");
530 if (strcmp(yesno, "YES") == 0)
532 fprintf(stderr, "Once again, I'm gonna DO this...\n");
534 if (0 != truncate(fn, fpos))
536 gmx_fatal(FARGS, "Error truncating file %s", fn);
541 fprintf(stderr, "Ok, I'll forget about it\n");
546 fprintf(stderr, "Already at end of file (t=%g)...\n", t);
553 /*! \brief Read a full molecular topology if useful and available.
555 * If the input trajectory file is not in TNG format, and the output
556 * file is in TNG format, then we want to try to read a full topology
557 * (if available), so that we can write molecule information to the
558 * output file. The full topology provides better molecule information
559 * than is available from the normal t_topology data used by GROMACS
562 * Also, the t_topology is only read under (different) particular
563 * conditions. If both apply, then a .tpr file might be read
564 * twice. Trying to fix this redundancy while trjconv is still an
565 * all-purpose tool does not seem worthwhile.
567 * Because of the way gmx_prepare_tng_writing is implemented, the case
568 * where the input TNG file has no molecule information will never
569 * lead to an output TNG file having molecule information. Since
570 * molecule information will generally be present if the input TNG
571 * file was written by a GROMACS tool, this seems like reasonable
573 static gmx_mtop_t *read_mtop_for_tng(const char *tps_file,
574 const char *input_file,
575 const char *output_file)
577 gmx_mtop_t *mtop = NULL;
579 if (fn2bTPX(tps_file) &&
580 efTNG != fn2ftp(input_file) &&
581 efTNG == fn2ftp(output_file))
583 int temp_natoms = -1;
585 read_tpx(tps_file, NULL, NULL, &temp_natoms,
586 NULL, NULL, NULL, mtop);
592 int gmx_trjconv(int argc, char *argv[])
594 const char *desc[] = {
595 "[THISMODULE] can convert trajectory files in many ways:[BR]",
596 "* from one format to another[BR]",
597 "* select a subset of atoms[BR]",
598 "* change the periodicity representation[BR]",
599 "* keep multimeric molecules together[BR]",
600 "* center atoms in the box[BR]",
601 "* fit atoms to reference structure[BR]",
602 "* reduce the number of frames[BR]",
603 "* change the timestamps of the frames ",
604 "([TT]-t0[tt] and [TT]-timestep[tt])[BR]",
605 "* cut the trajectory in small subtrajectories according",
606 "to information in an index file. This allows subsequent analysis of",
607 "the subtrajectories that could, for example, be the result of a",
608 "cluster analysis. Use option [TT]-sub[tt].",
609 "This assumes that the entries in the index file are frame numbers and",
610 "dumps each group in the index file to a separate trajectory file.[BR]",
611 "* select frames within a certain range of a quantity given",
612 "in an [TT].xvg[tt] file.[PAR]",
614 "[gmx-trjcat] is better suited for concatenating multiple trajectory files.",
617 "The following formats are supported for input and output:",
618 "[TT].xtc[tt], [TT].trr[tt], [TT].trj[tt], [TT].gro[tt], [TT].g96[tt]",
620 "The file formats are detected from the file extension.",
621 "The precision of [TT].xtc[tt] and [TT].gro[tt] output is taken from the",
622 "input file for [TT].xtc[tt], [TT].gro[tt] and [TT].pdb[tt],",
623 "and from the [TT]-ndec[tt] option for other input formats. The precision",
624 "is always taken from [TT]-ndec[tt], when this option is set.",
625 "All other formats have fixed precision. [TT].trr[tt] and [TT].trj[tt]",
626 "output can be single or double precision, depending on the precision",
627 "of the [THISMODULE] binary.",
628 "Note that velocities are only supported in",
629 "[TT].trr[tt], [TT].trj[tt], [TT].gro[tt] and [TT].g96[tt] files.[PAR]",
631 "Option [TT]-sep[tt] can be used to write every frame to a separate",
632 "[TT].gro, .g96[tt] or [TT].pdb[tt] file. By default, all frames all written to one file.",
633 "[TT].pdb[tt] files with all frames concatenated can be viewed with",
634 "[TT]rasmol -nmrpdb[tt].[PAR]",
636 "It is possible to select part of your trajectory and write it out",
637 "to a new trajectory file in order to save disk space, e.g. for leaving",
638 "out the water from a trajectory of a protein in water.",
639 "[BB]ALWAYS[bb] put the original trajectory on tape!",
640 "We recommend to use the portable [TT].xtc[tt] format for your analysis",
641 "to save disk space and to have portable files.[PAR]",
643 "There are two options for fitting the trajectory to a reference",
644 "either for essential dynamics analysis, etc.",
645 "The first option is just plain fitting to a reference structure",
646 "in the structure file. The second option is a progressive fit",
647 "in which the first timeframe is fitted to the reference structure ",
648 "in the structure file to obtain and each subsequent timeframe is ",
649 "fitted to the previously fitted structure. This way a continuous",
650 "trajectory is generated, which might not be the case when using the",
651 "regular fit method, e.g. when your protein undergoes large",
652 "conformational transitions.[PAR]",
654 "Option [TT]-pbc[tt] sets the type of periodic boundary condition",
656 "[TT]* mol[tt] puts the center of mass of molecules in the box,",
657 "and requires a run input file to be supplied with [TT]-s[tt].[BR]",
658 "[TT]* res[tt] puts the center of mass of residues in the box.[BR]",
659 "[TT]* atom[tt] puts all the atoms in the box.[BR]",
660 "[TT]* nojump[tt] checks if atoms jump across the box and then puts",
661 "them back. This has the effect that all molecules",
662 "will remain whole (provided they were whole in the initial",
663 "conformation). [BB]Note[bb] that this ensures a continuous trajectory but",
664 "molecules may diffuse out of the box. The starting configuration",
665 "for this procedure is taken from the structure file, if one is",
666 "supplied, otherwise it is the first frame.[BR]",
667 "[TT]* cluster[tt] clusters all the atoms in the selected index",
668 "such that they are all closest to the center of mass of the cluster,",
669 "which is iteratively updated. [BB]Note[bb] that this will only give meaningful",
670 "results if you in fact have a cluster. Luckily that can be checked",
671 "afterwards using a trajectory viewer. Note also that if your molecules",
672 "are broken this will not work either.[BR]",
673 "The separate option [TT]-clustercenter[tt] can be used to specify an",
674 "approximate center for the cluster. This is useful e.g. if you have",
675 "two big vesicles, and you want to maintain their relative positions.[BR]",
676 "[TT]* whole[tt] only makes broken molecules whole.[PAR]",
678 "Option [TT]-ur[tt] sets the unit cell representation for options",
679 "[TT]mol[tt], [TT]res[tt] and [TT]atom[tt] of [TT]-pbc[tt].",
680 "All three options give different results for triclinic boxes and",
681 "identical results for rectangular boxes.",
682 "[TT]rect[tt] is the ordinary brick shape.",
683 "[TT]tric[tt] is the triclinic unit cell.",
684 "[TT]compact[tt] puts all atoms at the closest distance from the center",
685 "of the box. This can be useful for visualizing e.g. truncated octahedra",
686 "or rhombic dodecahedra. The center for options [TT]tric[tt] and [TT]compact[tt]",
687 "is [TT]tric[tt] (see below), unless the option [TT]-boxcenter[tt]",
688 "is set differently.[PAR]",
690 "Option [TT]-center[tt] centers the system in the box. The user can",
691 "select the group which is used to determine the geometrical center.",
692 "Option [TT]-boxcenter[tt] sets the location of the center of the box",
693 "for options [TT]-pbc[tt] and [TT]-center[tt]. The center options are:",
694 "[TT]tric[tt]: half of the sum of the box vectors,",
695 "[TT]rect[tt]: half of the box diagonal,",
696 "[TT]zero[tt]: zero.",
697 "Use option [TT]-pbc mol[tt] in addition to [TT]-center[tt] when you",
698 "want all molecules in the box after the centering.[PAR]",
700 "Option [TT]-box[tt] sets the size of the new box. This option only works",
701 "for leading dimensions and is thus generally only useful for rectangular boxes.",
702 "If you want to modify only some of the dimensions, e.g. when reading from",
703 "a trajectory, you can use -1 for those dimensions that should stay the same",
705 "It is not always possible to use combinations of [TT]-pbc[tt],",
706 "[TT]-fit[tt], [TT]-ur[tt] and [TT]-center[tt] to do exactly what",
707 "you want in one call to [THISMODULE]. Consider using multiple",
708 "calls, and check out the GROMACS website for suggestions.[PAR]",
710 "With [TT]-dt[tt], it is possible to reduce the number of ",
711 "frames in the output. This option relies on the accuracy of the times",
712 "in your input trajectory, so if these are inaccurate use the",
713 "[TT]-timestep[tt] option to modify the time (this can be done",
714 "simultaneously). For making smooth movies, the program [gmx-filter]",
715 "can reduce the number of frames while using low-pass frequency",
716 "filtering, this reduces aliasing of high frequency motions.[PAR]",
718 "Using [TT]-trunc[tt] [THISMODULE] can truncate [TT].trj[tt] in place, i.e.",
719 "without copying the file. This is useful when a run has crashed",
720 "during disk I/O (i.e. full disk), or when two contiguous",
721 "trajectories must be concatenated without having double frames.[PAR]",
723 "Option [TT]-dump[tt] can be used to extract a frame at or near",
724 "one specific time from your trajectory, but only works reliably",
725 "if the time interval between frames is uniform.[PAR]",
727 "Option [TT]-drop[tt] reads an [TT].xvg[tt] file with times and values.",
728 "When options [TT]-dropunder[tt] and/or [TT]-dropover[tt] are set,",
729 "frames with a value below and above the value of the respective options",
730 "will not be written."
746 const char *pbc_opt[epNR + 1] =
748 NULL, "none", "mol", "res", "atom", "nojump", "cluster", "whole",
753 const char *unitcell_opt[euNR+1] =
754 { NULL, "rect", "tric", "compact", NULL };
758 ecSel, ecTric, ecRect, ecZero, ecNR
760 const char *center_opt[ecNR+1] =
761 { NULL, "tric", "rect", "zero", NULL };
767 efSel, efNone, efFit, efFitXY, efReset, efResetXY, efPFit, efNR
769 const char *fit[efNR + 1] =
771 NULL, "none", "rot+trans", "rotxy+transxy", "translation", "transxy",
775 static gmx_bool bSeparate = FALSE, bVels = TRUE, bForce = FALSE, bCONECT = FALSE;
776 static gmx_bool bCenter = FALSE;
777 static int skip_nr = 1, ndec = 3, nzero = 0;
778 static real tzero = 0, delta_t = 0, timestep = 0, ttrunc = -1, tdump = -1, split_t = 0;
779 static rvec newbox = {0, 0, 0}, shift = {0, 0, 0}, trans = {0, 0, 0};
780 static char *exec_command = NULL;
781 static real dropunder = 0, dropover = 0;
782 static gmx_bool bRound = FALSE;
787 { "-skip", FALSE, etINT,
788 { &skip_nr }, "Only write every nr-th frame" },
789 { "-dt", FALSE, etTIME,
791 "Only write frame when t MOD dt = first time (%t)" },
792 { "-round", FALSE, etBOOL,
793 { &bRound }, "Round measurements to nearest picosecond"},
794 { "-dump", FALSE, etTIME,
795 { &tdump }, "Dump frame nearest specified time (%t)" },
796 { "-t0", FALSE, etTIME,
798 "Starting time (%t) (default: don't change)" },
799 { "-timestep", FALSE, etTIME,
801 "Change time step between input frames (%t)" },
802 { "-pbc", FALSE, etENUM,
804 "PBC treatment (see help text for full description)" },
805 { "-ur", FALSE, etENUM,
806 { unitcell_opt }, "Unit-cell representation" },
807 { "-center", FALSE, etBOOL,
808 { &bCenter }, "Center atoms in box" },
809 { "-boxcenter", FALSE, etENUM,
810 { center_opt }, "Center for -pbc and -center" },
811 { "-box", FALSE, etRVEC,
813 "Size for new cubic box (default: read from input)" },
814 { "-trans", FALSE, etRVEC,
816 "All coordinates will be translated by trans. This "
817 "can advantageously be combined with -pbc mol -ur "
819 { "-shift", FALSE, etRVEC,
821 "All coordinates will be shifted by framenr*shift" },
822 { "-fit", FALSE, etENUM,
824 "Fit molecule to ref structure in the structure file" },
825 { "-ndec", FALSE, etINT,
827 "Precision for .xtc and .gro writing in number of "
829 { "-vel", FALSE, etBOOL,
830 { &bVels }, "Read and write velocities if possible" },
831 { "-force", FALSE, etBOOL,
832 { &bForce }, "Read and write forces if possible" },
833 #ifndef GMX_NATIVE_WINDOWS
834 { "-trunc", FALSE, etTIME,
836 "Truncate input trajectory file after this time (%t)" },
838 { "-exec", FALSE, etSTR,
840 "Execute command for every output frame with the "
841 "frame number as argument" },
842 { "-split", FALSE, etTIME,
844 "Start writing new file when t MOD split = first "
846 { "-sep", FALSE, etBOOL,
848 "Write each frame to a separate .gro, .g96 or .pdb "
850 { "-nzero", FALSE, etINT,
852 "If the -sep flag is set, use these many digits "
853 "for the file numbers and prepend zeros as needed" },
854 { "-dropunder", FALSE, etREAL,
855 { &dropunder }, "Drop all frames below this value" },
856 { "-dropover", FALSE, etREAL,
857 { &dropover }, "Drop all frames above this value" },
858 { "-conect", FALSE, etBOOL,
860 "Add conect records when writing [TT].pdb[tt] files. Useful "
861 "for visualization of non-standard molecules, e.g. "
862 "coarse grained ones" }
864 #define NPA asize(pa)
867 t_trxstatus *trxout = NULL;
869 int ftp, ftpin = 0, file_nr;
870 t_trxframe fr, frout;
872 rvec *xmem = NULL, *vmem = NULL, *fmem = NULL;
873 rvec *xp = NULL, x_shift, hbox, box_center, dx;
874 real xtcpr, lambda, *w_rls = NULL;
875 int m, i, d, frame, outframe, natoms, nout, ncent, nre, newstep = 0, model_nr;
878 gmx_mtop_t *mtop = NULL;
879 gmx_conect gc = NULL;
881 t_atoms *atoms = NULL, useatoms;
883 atom_id *index, *cindex;
887 int ifit, irms, my_clust = -1;
888 atom_id *ind_fit, *ind_rms;
889 char *gn_fit, *gn_rms;
890 t_cluster_ndx *clust = NULL;
891 t_trxstatus **clust_status = NULL;
892 int *clust_status_id = NULL;
894 int *nfwritten = NULL;
895 int ndrop = 0, ncol, drop0 = 0, drop1 = 0, dropuse = 0;
897 real tshift = 0, t0 = -1, dt = 0.001, prec;
898 gmx_bool bFit, bFitXY, bPFit, bReset;
900 gmx_rmpbc_t gpbc = NULL;
901 gmx_bool bRmPBC, bPBCWhole, bPBCcomRes, bPBCcomMol, bPBCcomAtom, bPBC, bNoJump, bCluster;
902 gmx_bool bCopy, bDoIt, bIndex, bTDump, bSetTime, bTPS = FALSE, bDTset = FALSE;
903 gmx_bool bExec, bTimeStep = FALSE, bDumpFrame = FALSE, bSetPrec, bNeedPrec;
904 gmx_bool bHaveFirstFrame, bHaveNextFrame, bSetBox, bSetUR, bSplit = FALSE;
905 gmx_bool bSubTraj = FALSE, bDropUnder = FALSE, bDropOver = FALSE, bTrans = FALSE;
906 gmx_bool bWriteFrame, bSplitHere;
907 const char *top_file, *in_file, *out_file = NULL;
908 char out_file2[256], *charpt;
909 char *outf_base = NULL;
910 const char *outf_ext = NULL;
911 char top_title[256], title[256], command[256], filemode[5];
913 gmx_bool bWarnCompact = FALSE;
918 { efTRX, "-f", NULL, ffREAD },
919 { efTRO, "-o", NULL, ffWRITE },
920 { efTPS, NULL, NULL, ffOPTRD },
921 { efNDX, NULL, NULL, ffOPTRD },
922 { efNDX, "-fr", "frames", ffOPTRD },
923 { efNDX, "-sub", "cluster", ffOPTRD },
924 { efXVG, "-drop", "drop", ffOPTRD }
926 #define NFILE asize(fnm)
928 if (!parse_common_args(&argc, argv,
929 PCA_CAN_BEGIN | PCA_CAN_END | PCA_CAN_VIEW |
930 PCA_TIME_UNIT | PCA_BE_NICE,
931 NFILE, fnm, NPA, pa, asize(desc), desc,
937 top_file = ftp2fn(efTPS, NFILE, fnm);
940 /* Check command line */
941 in_file = opt2fn("-f", NFILE, fnm);
945 #ifndef GMX_NATIVE_WINDOWS
946 do_trunc(in_file, ttrunc);
951 /* mark active cmdline options */
952 bSetBox = opt2parg_bSet("-box", NPA, pa);
953 bSetTime = opt2parg_bSet("-t0", NPA, pa);
954 bSetPrec = opt2parg_bSet("-ndec", NPA, pa);
955 bSetUR = opt2parg_bSet("-ur", NPA, pa);
956 bExec = opt2parg_bSet("-exec", NPA, pa);
957 bTimeStep = opt2parg_bSet("-timestep", NPA, pa);
958 bTDump = opt2parg_bSet("-dump", NPA, pa);
959 bDropUnder = opt2parg_bSet("-dropunder", NPA, pa);
960 bDropOver = opt2parg_bSet("-dropover", NPA, pa);
961 bTrans = opt2parg_bSet("-trans", NPA, pa);
962 bSplit = (split_t != 0);
964 /* parse enum options */
965 fit_enum = nenum(fit);
966 bFit = (fit_enum == efFit || fit_enum == efFitXY);
967 bFitXY = fit_enum == efFitXY;
968 bReset = (fit_enum == efReset || fit_enum == efResetXY);
969 bPFit = fit_enum == efPFit;
970 pbc_enum = nenum(pbc_opt);
971 bPBCWhole = pbc_enum == epWhole;
972 bPBCcomRes = pbc_enum == epComRes;
973 bPBCcomMol = pbc_enum == epComMol;
974 bPBCcomAtom = pbc_enum == epComAtom;
975 bNoJump = pbc_enum == epNojump;
976 bCluster = pbc_enum == epCluster;
977 bPBC = pbc_enum != epNone;
978 unitcell_enum = nenum(unitcell_opt);
979 ecenter = nenum(center_opt) - ecTric;
981 /* set and check option dependencies */
984 bFit = TRUE; /* for pfit, fit *must* be set */
988 bReset = TRUE; /* for fit, reset *must* be set */
993 nfitdim = (fit_enum == efFitXY || fit_enum == efResetXY) ? 2 : 3;
995 bRmPBC = bFit || bPBCWhole || bPBCcomRes || bPBCcomMol;
999 if (!(bPBCcomRes || bPBCcomMol || bPBCcomAtom))
1002 "WARNING: Option for unitcell representation (-ur %s)\n"
1003 " only has effect in combination with -pbc %s, %s or %s.\n"
1004 " Ingoring unitcell representation.\n\n",
1005 unitcell_opt[0], pbc_opt[2], pbc_opt[3], pbc_opt[4]);
1011 gmx_fatal(FARGS, "PBC condition treatment does not work together with rotational fit.\n"
1012 "Please do the PBC condition treatment first and then run trjconv in a second step\n"
1013 "for the rotational fit.\n"
1014 "First doing the rotational fit and then doing the PBC treatment gives incorrect\n"
1018 /* ndec is in nr of decimal places, prec is a multiplication factor: */
1020 for (i = 0; i < ndec; i++)
1025 bIndex = ftp2bSet(efNDX, NFILE, fnm);
1028 /* Determine output type */
1029 out_file = opt2fn("-o", NFILE, fnm);
1030 ftp = fn2ftp(out_file);
1031 fprintf(stderr, "Will write %s: %s\n", ftp2ext(ftp), ftp2desc(ftp));
1032 bNeedPrec = (ftp == efXTC || ftp == efGRO);
1035 /* check if velocities are possible in input and output files */
1036 ftpin = fn2ftp(in_file);
1037 bVels = (ftp == efTRR || ftp == efTRJ || ftp == efGRO ||
1038 ftp == efG96 || ftp == efTNG)
1039 && (ftpin == efTRR || ftpin == efTRJ || ftpin == efGRO ||
1040 ftpin == efG96 || ftpin == efTNG || ftpin == efCPT);
1042 if (bSeparate || bSplit)
1044 outf_ext = strrchr(out_file, '.');
1045 if (outf_ext == NULL)
1047 gmx_fatal(FARGS, "Output file name '%s' does not contain a '.'", out_file);
1049 outf_base = strdup(out_file);
1050 outf_base[outf_ext - out_file] = '\0';
1053 bSubTraj = opt2bSet("-sub", NFILE, fnm);
1056 if ((ftp != efXTC) && (ftp != efTRR))
1058 /* It seems likely that other trajectory file types
1059 * could work here. */
1060 gmx_fatal(FARGS, "Can only use the sub option with output file types "
1063 clust = cluster_index(NULL, opt2fn("-sub", NFILE, fnm));
1065 /* Check for number of files disabled, as FOPEN_MAX is not the correct
1066 * number to check for. In my linux box it is only 16.
1068 if (0 && (clust->clust->nr > FOPEN_MAX-4))
1070 gmx_fatal(FARGS, "Can not open enough (%d) files to write all the"
1071 " trajectories.\ntry splitting the index file in %d parts.\n"
1073 clust->clust->nr, 1+clust->clust->nr/FOPEN_MAX, FOPEN_MAX);
1075 gmx_warning("The -sub option could require as many open output files as there are\n"
1076 "index groups in the file (%d). If you get I/O errors opening new files,\n"
1077 "try reducing the number of index groups in the file, and perhaps\n"
1078 "using trjconv -sub several times on different chunks of your index file.\n",
1081 snew(clust_status, clust->clust->nr);
1082 snew(clust_status_id, clust->clust->nr);
1083 snew(nfwritten, clust->clust->nr);
1084 for (i = 0; (i < clust->clust->nr); i++)
1086 clust_status[i] = NULL;
1087 clust_status_id[i] = -1;
1089 bSeparate = bSplit = FALSE;
1096 mtop = read_mtop_for_tng(top_file, in_file, out_file);
1098 /* Determine whether to read a topology */
1099 bTPS = (ftp2bSet(efTPS, NFILE, fnm) ||
1100 bRmPBC || bReset || bPBCcomMol || bCluster ||
1101 (ftp == efGRO) || (ftp == efPDB) || bCONECT);
1103 /* Determine if when can read index groups */
1104 bIndex = (bIndex || bTPS);
1108 read_tps_conf(top_file, top_title, &top, &ePBC, &xp, NULL, top_box,
1109 bReset || bPBCcomRes);
1112 if (0 == top.mols.nr && (bCluster || bPBCcomMol))
1114 gmx_fatal(FARGS, "Option -pbc %s requires a .tpr file for the -s option", pbc_opt[pbc_enum]);
1117 /* top_title is only used for gro and pdb,
1118 * the header in such a file is top_title t= ...
1119 * to prevent a double t=, remove it from top_title
1121 if ((charpt = strstr(top_title, " t= ")))
1128 gc = gmx_conect_generate(&top);
1132 gpbc = gmx_rmpbc_init(&top.idef, ePBC, top.atoms.nr);
1136 /* get frame number index */
1138 if (opt2bSet("-fr", NFILE, fnm))
1140 printf("Select groups of frame number indices:\n");
1141 rd_index(opt2fn("-fr", NFILE, fnm), 1, &nrfri, (atom_id **)&frindex, &frname);
1144 for (i = 0; i < nrfri; i++)
1146 fprintf(debug, "frindex[%4d]=%4d\n", i, frindex[i]);
1151 /* get index groups etc. */
1154 printf("Select group for %s fit\n",
1155 bFit ? "least squares" : "translational");
1156 get_index(atoms, ftp2fn_null(efNDX, NFILE, fnm),
1157 1, &ifit, &ind_fit, &gn_fit);
1163 gmx_fatal(FARGS, "Need at least 2 atoms to fit!\n");
1167 fprintf(stderr, "WARNING: fitting with only 2 atoms is not unique\n");
1173 printf("Select group for clustering\n");
1174 get_index(atoms, ftp2fn_null(efNDX, NFILE, fnm),
1175 1, &ifit, &ind_fit, &gn_fit);
1182 printf("Select group for centering\n");
1183 get_index(atoms, ftp2fn_null(efNDX, NFILE, fnm),
1184 1, &ncent, &cindex, &grpnm);
1186 printf("Select group for output\n");
1187 get_index(atoms, ftp2fn_null(efNDX, NFILE, fnm),
1188 1, &nout, &index, &grpnm);
1192 /* no index file, so read natoms from TRX */
1193 if (!read_first_frame(oenv, &trxin, in_file, &fr, TRX_DONT_SKIP))
1195 gmx_fatal(FARGS, "Could not read a frame from %s", in_file);
1200 snew(index, natoms);
1201 for (i = 0; i < natoms; i++)
1215 snew(w_rls, atoms->nr);
1216 for (i = 0; (i < ifit); i++)
1218 w_rls[ind_fit[i]] = atoms->atom[ind_fit[i]].m;
1221 /* Restore reference structure and set to origin,
1222 store original location (to put structure back) */
1225 gmx_rmpbc(gpbc, top.atoms.nr, top_box, xp);
1227 copy_rvec(xp[index[0]], x_shift);
1228 reset_x_ndim(nfitdim, ifit, ind_fit, atoms->nr, NULL, xp, w_rls);
1229 rvec_dec(x_shift, xp[index[0]]);
1233 clear_rvec(x_shift);
1236 if (bDropUnder || bDropOver)
1238 /* Read the .xvg file with the drop values */
1239 fprintf(stderr, "\nReading drop file ...");
1240 ndrop = read_xvg(opt2fn("-drop", NFILE, fnm), &dropval, &ncol);
1241 fprintf(stderr, " %d time points\n", ndrop);
1242 if (ndrop == 0 || ncol < 2)
1244 gmx_fatal(FARGS, "Found no data points in %s",
1245 opt2fn("-drop", NFILE, fnm));
1251 /* Make atoms struct for output in GRO or PDB files */
1252 if ((ftp == efGRO) || ((ftp == efG96) && bTPS) || (ftp == efPDB))
1254 /* get memory for stuff to go in .pdb file, and initialize
1255 * the pdbinfo structure part if the input has it.
1257 init_t_atoms(&useatoms, atoms->nr, (atoms->pdbinfo != NULL));
1258 sfree(useatoms.resinfo);
1259 useatoms.resinfo = atoms->resinfo;
1260 for (i = 0; (i < nout); i++)
1262 useatoms.atomname[i] = atoms->atomname[index[i]];
1263 useatoms.atom[i] = atoms->atom[index[i]];
1264 if (atoms->pdbinfo != NULL)
1266 useatoms.pdbinfo[i] = atoms->pdbinfo[index[i]];
1268 useatoms.nres = max(useatoms.nres, useatoms.atom[i].resind+1);
1272 /* select what to read */
1273 if (ftp == efTRR || ftp == efTRJ)
1283 flags = flags | TRX_READ_V;
1287 flags = flags | TRX_READ_F;
1290 /* open trx file for reading */
1291 bHaveFirstFrame = read_first_frame(oenv, &trxin, in_file, &fr, flags);
1294 fprintf(stderr, "\nPrecision of %s is %g (nm)\n", in_file, 1/fr.prec);
1298 if (bSetPrec || !fr.bPrec)
1300 fprintf(stderr, "\nSetting output precision to %g (nm)\n", 1/prec);
1304 fprintf(stderr, "Using output precision of %g (nm)\n", 1/prec);
1308 if (bHaveFirstFrame)
1310 set_trxframe_ePBC(&fr, ePBC);
1316 tshift = tzero-fr.time;
1326 /* check if index is meaningful */
1327 for (i = 0; i < nout; i++)
1329 if (index[i] >= natoms)
1332 "Index[%d] %d is larger than the number of atoms in the\n"
1333 "trajectory file (%d). There is a mismatch in the contents\n"
1334 "of your -f, -s and/or -n files.", i, index[i]+1, natoms);
1336 bCopy = bCopy || (i != index[i]);
1340 /* open output for writing */
1341 strcpy(filemode, "w");
1345 trjtools_gmx_prepare_tng_writing(out_file,
1359 if (!bSplit && !bSubTraj)
1361 trxout = open_trx(out_file, filemode);
1367 if (( !bSeparate && !bSplit ) && !bSubTraj)
1369 out = gmx_ffopen(out_file, filemode);
1373 gmx_incons("Illegal output file format");
1389 /* Start the big loop over frames */
1396 /* Main loop over frames */
1407 /*if (frame >= clust->clust->nra)
1408 gmx_fatal(FARGS,"There are more frames in the trajectory than in the cluster index file\n");*/
1409 if (frame > clust->maxframe)
1415 my_clust = clust->inv_clust[frame];
1417 if ((my_clust < 0) || (my_clust >= clust->clust->nr) ||
1418 (my_clust == NO_ATID))
1426 /* generate new box */
1427 if (fr.bBox == FALSE)
1431 for (m = 0; m < DIM; m++)
1435 fr.box[m][m] = newbox[m];
1439 if (fr.bBox == FALSE)
1441 gmx_fatal(FARGS, "Cannot preserve a box that does not exist.\n");
1449 for (i = 0; i < natoms; i++)
1451 rvec_inc(fr.x[i], trans);
1457 /* determine timestep */
1470 /* This is not very elegant, as one can not dump a frame after
1471 * a timestep with is more than twice as small as the first one. */
1472 bDumpFrame = (fr.time > tdump-0.5*dt) && (fr.time <= tdump+0.5*dt);
1479 /* determine if an atom jumped across the box and reset it if so */
1480 if (bNoJump && (bTPS || frame != 0))
1482 for (d = 0; d < DIM; d++)
1484 hbox[d] = 0.5*fr.box[d][d];
1486 for (i = 0; i < natoms; i++)
1490 rvec_dec(fr.x[i], x_shift);
1492 for (m = DIM-1; m >= 0; m--)
1496 while (fr.x[i][m]-xp[i][m] <= -hbox[m])
1498 for (d = 0; d <= m; d++)
1500 fr.x[i][d] += fr.box[m][d];
1503 while (fr.x[i][m]-xp[i][m] > hbox[m])
1505 for (d = 0; d <= m; d++)
1507 fr.x[i][d] -= fr.box[m][d];
1516 calc_pbc_cluster(ecenter, ifit, &top, ePBC, fr.x, ind_fit, fr.box);
1521 /* Now modify the coords according to the flags,
1522 for normal fit, this is only done for output frames */
1525 gmx_rmpbc_trxfr(gpbc, &fr);
1528 reset_x_ndim(nfitdim, ifit, ind_fit, natoms, NULL, fr.x, w_rls);
1529 do_fit(natoms, w_rls, xp, fr.x);
1532 /* store this set of coordinates for future use */
1533 if (bPFit || bNoJump)
1539 for (i = 0; (i < natoms); i++)
1541 copy_rvec(fr.x[i], xp[i]);
1542 rvec_inc(fr.x[i], x_shift);
1548 /* see if we have a frame from the frame index group */
1549 for (i = 0; i < nrfri && !bDumpFrame; i++)
1551 bDumpFrame = frame == frindex[i];
1554 if (debug && bDumpFrame)
1556 fprintf(debug, "dumping %d\n", frame);
1560 ( ( !bTDump && !frindex && frame % skip_nr == 0 ) || bDumpFrame );
1562 if (bWriteFrame && (bDropUnder || bDropOver))
1564 while (dropval[0][drop1] < fr.time && drop1+1 < ndrop)
1569 if (fabs(dropval[0][drop0] - fr.time)
1570 < fabs(dropval[0][drop1] - fr.time))
1578 if ((bDropUnder && dropval[1][dropuse] < dropunder) ||
1579 (bDropOver && dropval[1][dropuse] > dropover))
1581 bWriteFrame = FALSE;
1591 fr.time = tzero+frame*timestep;
1601 fprintf(stderr, "\nDumping frame at t= %g %s\n",
1602 output_env_conv_time(oenv, fr.time), output_env_get_time_unit(oenv));
1605 /* check for writing at each delta_t */
1606 bDoIt = (delta_t == 0);
1611 bDoIt = bRmod(fr.time, tzero, delta_t);
1615 /* round() is not C89 compatible, so we do this: */
1616 bDoIt = bRmod(floor(fr.time+0.5), floor(tzero+0.5),
1617 floor(delta_t+0.5));
1621 if (bDoIt || bTDump)
1623 /* print sometimes */
1624 if ( ((outframe % SKIP) == 0) || (outframe < SKIP) )
1626 fprintf(stderr, " -> frame %6d time %8.3f \r",
1627 outframe, output_env_conv_time(oenv, fr.time));
1632 /* Now modify the coords according to the flags,
1633 for PFit we did this already! */
1637 gmx_rmpbc_trxfr(gpbc, &fr);
1642 reset_x_ndim(nfitdim, ifit, ind_fit, natoms, NULL, fr.x, w_rls);
1645 do_fit_ndim(nfitdim, natoms, w_rls, xp, fr.x);
1649 for (i = 0; i < natoms; i++)
1651 rvec_inc(fr.x[i], x_shift);
1658 center_x(ecenter, fr.x, fr.box, natoms, ncent, cindex);
1664 switch (unitcell_enum)
1667 put_atoms_in_box(ePBC, fr.box, natoms, fr.x);
1670 put_atoms_in_triclinic_unitcell(ecenter, fr.box, natoms, fr.x);
1673 warn = put_atoms_in_compact_unitcell(ePBC, ecenter, fr.box,
1675 if (warn && !bWarnCompact)
1677 fprintf(stderr, "\n%s\n", warn);
1678 bWarnCompact = TRUE;
1685 put_residue_com_in_box(unitcell_enum, ecenter,
1686 natoms, atoms->atom, ePBC, fr.box, fr.x);
1690 put_molecule_com_in_box(unitcell_enum, ecenter,
1692 natoms, atoms->atom, ePBC, fr.box, fr.x);
1694 /* Copy the input trxframe struct to the output trxframe struct */
1696 frout.bV = (frout.bV && bVels);
1697 frout.bF = (frout.bF && bForce);
1698 frout.natoms = nout;
1699 if (bNeedPrec && (bSetPrec || !fr.bPrec))
1715 for (i = 0; i < nout; i++)
1717 copy_rvec(fr.x[index[i]], frout.x[i]);
1720 copy_rvec(fr.v[index[i]], frout.v[i]);
1724 copy_rvec(fr.f[index[i]], frout.f[i]);
1729 if (opt2parg_bSet("-shift", NPA, pa))
1731 for (i = 0; i < nout; i++)
1733 for (d = 0; d < DIM; d++)
1735 frout.x[i][d] += outframe*shift[d];
1742 bSplitHere = bSplit && bRmod(fr.time, tzero, split_t);
1746 /* round() is not C89 compatible, so we do this: */
1747 bSplitHere = bSplit && bRmod(floor(fr.time+0.5),
1749 floor(split_t+0.5));
1751 if (bSeparate || bSplitHere)
1753 mk_filenm(outf_base, ftp2ext(ftp), nzero, file_nr, out_file2);
1759 write_tng_frame(trxout, &frout);
1760 // TODO when trjconv behaves better: work how to read and write lambda
1771 trxout = open_trx(out_file2, filemode);
1778 if (clust_status_id[my_clust] == -1)
1780 sprintf(buf, "%s.%s", clust->grpname[my_clust], ftp2ext(ftp));
1781 clust_status[my_clust] = open_trx(buf, "w");
1782 clust_status_id[my_clust] = 1;
1785 else if (clust_status_id[my_clust] == -2)
1787 gmx_fatal(FARGS, "File %s.xtc should still be open (%d open .xtc files)\n" "in order to write frame %d. my_clust = %d",
1788 clust->grpname[my_clust], ntrxopen, frame,
1791 write_trxframe(clust_status[my_clust], &frout, gc);
1792 nfwritten[my_clust]++;
1793 if (nfwritten[my_clust] ==
1794 (clust->clust->index[my_clust+1]-
1795 clust->clust->index[my_clust]))
1797 close_trx(clust_status[my_clust]);
1798 clust_status[my_clust] = NULL;
1799 clust_status_id[my_clust] = -2;
1803 gmx_fatal(FARGS, "Less than zero open .xtc files!");
1810 write_trxframe(trxout, &frout, gc);
1816 sprintf(title, "Generated by trjconv : %s t= %9.5f",
1817 top_title, fr.time);
1818 if (bSeparate || bSplitHere)
1820 out = gmx_ffopen(out_file2, "w");
1825 write_hconf_p(out, title, &useatoms, prec2ndec(frout.prec),
1826 frout.x, frout.bV ? frout.v : NULL, frout.box);
1829 fprintf(out, "REMARK GENERATED BY TRJCONV\n");
1830 sprintf(title, "%s t= %9.5f", top_title, frout.time);
1831 /* if reading from pdb, we want to keep the original
1832 model numbering else we write the output frame
1833 number plus one, because model 0 is not allowed in pdb */
1834 if (ftpin == efPDB && fr.bStep && fr.step > model_nr)
1842 write_pdbfile(out, title, &useatoms, frout.x,
1843 frout.ePBC, frout.box, ' ', model_nr, gc, TRUE);
1846 frout.title = title;
1847 if (bSeparate || bTDump)
1849 frout.bTitle = TRUE;
1852 frout.bAtoms = TRUE;
1854 frout.atoms = &useatoms;
1855 frout.bStep = FALSE;
1856 frout.bTime = FALSE;
1860 frout.bTitle = (outframe == 0);
1861 frout.bAtoms = FALSE;
1865 write_g96_conf(out, &frout, -1, NULL);
1867 if (bSeparate || bSplitHere)
1874 gmx_fatal(FARGS, "DHE, ftp=%d\n", ftp);
1876 if (bSeparate || bSplitHere)
1881 /* execute command */
1885 sprintf(c, "%s %d", exec_command, file_nr-1);
1886 /*fprintf(stderr,"Executing '%s'\n",c);*/
1887 #ifdef GMX_NO_SYSTEM
1888 printf("Warning-- No calls to system(3) supported on this platform.");
1889 printf("Warning-- Skipping execution of 'system(\"%s\")'.", c);
1893 gmx_fatal(FARGS, "Error executing command: %s", c);
1901 bHaveNextFrame = read_next_frame(oenv, trxin, &fr);
1903 while (!(bTDump && bDumpFrame) && bHaveNextFrame);
1906 if (!bHaveFirstFrame || (bTDump && !bDumpFrame))
1908 fprintf(stderr, "\nWARNING no output, "
1909 "last frame read at t=%g\n", fr.time);
1911 fprintf(stderr, "\n");
1918 gmx_rmpbc_done(gpbc);
1925 else if (out != NULL)
1931 for (i = 0; (i < clust->clust->nr); i++)
1933 if (clust_status_id[i] >= 0)
1935 close_trx(clust_status[i]);
1943 do_view(oenv, out_file, NULL);