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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_for_tools.h"
48 #include "gromacs/fileio/tpxio.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/copyrite.h"
55 #include "gromacs/legacyheaders/macros.h"
56 #include "gromacs/legacyheaders/names.h"
57 #include "gromacs/legacyheaders/typedefs.h"
58 #include "gromacs/legacyheaders/viewit.h"
59 #include "gromacs/math/do_fit.h"
60 #include "gromacs/math/vec.h"
61 #include "gromacs/pbcutil/pbc.h"
62 #include "gromacs/pbcutil/rmpbc.h"
63 #include "gromacs/topology/index.h"
64 #include "gromacs/topology/topology.h"
65 #include "gromacs/utility/fatalerror.h"
66 #include "gromacs/utility/futil.h"
67 #include "gromacs/utility/smalloc.h"
70 euSel, euRect, euTric, euCompact, euNR
74 static void calc_pbc_cluster(int ecenter, int nrefat, t_topology *top, int ePBC,
75 rvec x[], atom_id index[], matrix box)
77 int m, i, j, j0, j1, jj, ai, aj;
80 rvec dx, xtest, box_center;
81 int nmol, imol_center;
83 gmx_bool *bMol, *bTmp;
84 rvec *m_com, *m_shift;
92 calc_box_center(ecenter, box, box_center);
94 /* Initiate the pbc structure */
95 memset(&pbc, 0, sizeof(pbc));
96 set_pbc(&pbc, ePBC, box);
98 /* Convert atom index to molecular */
100 molind = top->mols.index;
106 snew(bTmp, top->atoms.nr);
108 for (i = 0; (i < nrefat); i++)
110 /* Mark all molecules in the index */
113 /* Binary search assuming the molecules are sorted */
118 if (ai < molind[j0+1])
122 else if (ai >= molind[j1])
129 if (ai < molind[jj+1])
141 /* Double check whether all atoms in all molecules that are marked are part
142 * of the cluster. Simultaneously compute the center of geometry.
144 min_dist2 = 10*sqr(trace(box));
147 for (i = 0; i < nmol; i++)
149 for (j = molind[i]; j < molind[i+1]; j++)
151 if (bMol[i] && !bTmp[j])
153 gmx_fatal(FARGS, "Molecule %d marked for clustering but not atom %d in it - check your index!", i+1, j+1);
155 else if (!bMol[i] && bTmp[j])
157 gmx_fatal(FARGS, "Atom %d marked for clustering but not molecule %d - this is an internal error...", j+1, i+1);
161 /* Make molecule whole, move 2nd and higher atom to same periodicity as 1st atom in molecule */
164 pbc_dx(&pbc, x[j], x[j-1], dx);
165 rvec_add(x[j-1], dx, x[j]);
167 /* Compute center of geometry of molecule - m_com[i] was zeroed when we did snew() on it! */
168 rvec_inc(m_com[i], x[j]);
173 /* Normalize center of geometry */
174 fac = 1.0/(molind[i+1]-molind[i]);
175 for (m = 0; (m < DIM); m++)
179 /* Determine which molecule is closest to the center of the box */
180 pbc_dx(&pbc, box_center, m_com[i], dx);
181 tmp_r2 = iprod(dx, dx);
183 if (tmp_r2 < min_dist2)
188 cluster[ncluster++] = i;
195 fprintf(stderr, "No molecules selected in the cluster\n");
198 else if (imol_center == -1)
200 fprintf(stderr, "No central molecules could be found\n");
205 added[nadded++] = imol_center;
206 bMol[imol_center] = FALSE;
208 while (nadded < ncluster)
210 /* Find min distance between cluster molecules and those remaining to be added */
211 min_dist2 = 10*sqr(trace(box));
214 /* Loop over added mols */
215 for (i = 0; i < nadded; i++)
218 /* Loop over all mols */
219 for (j = 0; j < ncluster; j++)
222 /* check those remaining to be added */
225 pbc_dx(&pbc, m_com[aj], m_com[ai], dx);
226 tmp_r2 = iprod(dx, dx);
227 if (tmp_r2 < min_dist2)
237 /* Add the best molecule */
238 added[nadded++] = jmin;
240 /* Calculate the shift from the ai molecule */
241 pbc_dx(&pbc, m_com[jmin], m_com[imin], dx);
242 rvec_add(m_com[imin], dx, xtest);
243 rvec_sub(xtest, m_com[jmin], m_shift[jmin]);
244 rvec_inc(m_com[jmin], m_shift[jmin]);
246 for (j = molind[jmin]; j < molind[jmin+1]; j++)
248 rvec_inc(x[j], m_shift[jmin]);
250 fprintf(stdout, "\rClustering iteration %d of %d...", nadded, ncluster);
260 fprintf(stdout, "\n");
263 static void put_molecule_com_in_box(int unitcell_enum, int ecenter,
265 int natoms, t_atom atom[],
266 int ePBC, matrix box, rvec x[])
270 rvec com, new_com, shift, dx, box_center;
275 calc_box_center(ecenter, box, box_center);
276 set_pbc(&pbc, ePBC, box);
279 gmx_fatal(FARGS, "There are no molecule descriptions. I need a .tpr file for this pbc option.");
281 for (i = 0; (i < mols->nr); i++)
286 for (j = mols->index[i]; (j < mols->index[i+1] && j < natoms); j++)
289 for (d = 0; d < DIM; d++)
295 /* calculate final COM */
296 svmul(1.0/mtot, com, com);
298 /* check if COM is outside box */
299 copy_rvec(com, new_com);
300 switch (unitcell_enum)
303 put_atoms_in_box(ePBC, box, 1, &new_com);
306 put_atoms_in_triclinic_unitcell(ecenter, box, 1, &new_com);
309 put_atoms_in_compact_unitcell(ePBC, ecenter, box, 1, &new_com);
312 rvec_sub(new_com, com, shift);
313 if (norm2(shift) > 0)
317 fprintf(debug, "\nShifting position of molecule %d "
318 "by %8.3f %8.3f %8.3f\n", i+1,
319 shift[XX], shift[YY], shift[ZZ]);
321 for (j = mols->index[i]; (j < mols->index[i+1] && j < natoms); j++)
323 rvec_inc(x[j], shift);
329 static void put_residue_com_in_box(int unitcell_enum, int ecenter,
330 int natoms, t_atom atom[],
331 int ePBC, matrix box, rvec x[])
333 atom_id i, j, res_start, res_end, res_nat;
337 rvec box_center, com, new_com, shift;
339 calc_box_center(ecenter, box, box_center);
345 for (i = 0; i < natoms+1; i++)
347 if (i == natoms || (presnr != atom[i].resind && presnr != NOTSET))
349 /* calculate final COM */
351 res_nat = res_end - res_start;
352 svmul(1.0/mtot, com, com);
354 /* check if COM is outside box */
355 copy_rvec(com, new_com);
356 switch (unitcell_enum)
359 put_atoms_in_box(ePBC, box, 1, &new_com);
362 put_atoms_in_triclinic_unitcell(ecenter, box, 1, &new_com);
365 put_atoms_in_compact_unitcell(ePBC, ecenter, box, 1, &new_com);
368 rvec_sub(new_com, com, shift);
373 fprintf(debug, "\nShifting position of residue %d (atoms %d-%d) "
374 "by %g,%g,%g\n", atom[res_start].resind+1,
375 res_start+1, res_end+1, shift[XX], shift[YY], shift[ZZ]);
377 for (j = res_start; j < res_end; j++)
379 rvec_inc(x[j], shift);
385 /* remember start of new residue */
392 for (d = 0; d < DIM; d++)
398 presnr = atom[i].resind;
403 static void center_x(int ecenter, rvec x[], matrix box, int n, int nc, atom_id ci[])
406 rvec cmin, cmax, box_center, dx;
410 copy_rvec(x[ci[0]], cmin);
411 copy_rvec(x[ci[0]], cmax);
412 for (i = 0; i < nc; i++)
415 for (m = 0; m < DIM; m++)
417 if (x[ai][m] < cmin[m])
421 else if (x[ai][m] > cmax[m])
427 calc_box_center(ecenter, box, box_center);
428 for (m = 0; m < DIM; m++)
430 dx[m] = box_center[m]-(cmin[m]+cmax[m])*0.5;
433 for (i = 0; i < n; i++)
440 static void mk_filenm(char *base, const char *ext, int ndigit, int file_nr,
446 strcpy(out_file, base);
457 strncat(out_file, "00000000000", ndigit-nd);
459 sprintf(nbuf, "%d.", file_nr);
460 strcat(out_file, nbuf);
461 strcat(out_file, ext);
464 void check_trn(const char *fn)
466 if (fn2ftp(fn) != efTRR)
468 gmx_fatal(FARGS, "%s is not a trajectory file, exiting\n", fn);
472 void do_trunc(const char *fn, real t0)
485 gmx_fatal(FARGS, "You forgot to set the truncation time");
488 /* Check whether this is a .trr file */
491 in = open_trn(fn, "r");
492 fp = gmx_fio_getfp(in);
495 fprintf(stderr, "Sorry, can not trunc %s, truncation of this filetype is not supported\n", fn);
501 fpos = gmx_fio_ftell(in);
503 while (!bStop && fread_trnheader(in, &sh, &bOK))
505 fread_htrn(in, &sh, NULL, NULL, NULL, NULL);
506 fpos = gmx_ftell(fp);
510 gmx_fseek(fp, fpos, SEEK_SET);
516 fprintf(stderr, "Do you REALLY want to truncate this trajectory (%s) at:\n"
517 "frame %d, time %g, bytes %ld ??? (type YES if so)\n",
518 fn, j, t, (long int)fpos);
519 if (1 != scanf("%s", yesno))
521 gmx_fatal(FARGS, "Error reading user input");
523 if (strcmp(yesno, "YES") == 0)
525 fprintf(stderr, "Once again, I'm gonna DO this...\n");
527 if (0 != gmx_truncate(fn, fpos))
529 gmx_fatal(FARGS, "Error truncating file %s", fn);
534 fprintf(stderr, "Ok, I'll forget about it\n");
539 fprintf(stderr, "Already at end of file (t=%g)...\n", t);
545 /*! \brief Read a full molecular topology if useful and available.
547 * If the input trajectory file is not in TNG format, and the output
548 * file is in TNG format, then we want to try to read a full topology
549 * (if available), so that we can write molecule information to the
550 * output file. The full topology provides better molecule information
551 * than is available from the normal t_topology data used by GROMACS
554 * Also, the t_topology is only read under (different) particular
555 * conditions. If both apply, then a .tpr file might be read
556 * twice. Trying to fix this redundancy while trjconv is still an
557 * all-purpose tool does not seem worthwhile.
559 * Because of the way gmx_prepare_tng_writing is implemented, the case
560 * where the input TNG file has no molecule information will never
561 * lead to an output TNG file having molecule information. Since
562 * molecule information will generally be present if the input TNG
563 * file was written by a GROMACS tool, this seems like reasonable
565 static gmx_mtop_t *read_mtop_for_tng(const char *tps_file,
566 const char *input_file,
567 const char *output_file)
569 gmx_mtop_t *mtop = NULL;
571 if (fn2bTPX(tps_file) &&
572 efTNG != fn2ftp(input_file) &&
573 efTNG == fn2ftp(output_file))
575 int temp_natoms = -1;
577 read_tpx(tps_file, NULL, NULL, &temp_natoms,
578 NULL, NULL, NULL, mtop);
584 int gmx_trjconv(int argc, char *argv[])
586 const char *desc[] = {
587 "[THISMODULE] can convert trajectory files in many ways:",
589 "* from one format to another",
590 "* select a subset of atoms",
591 "* change the periodicity representation",
592 "* keep multimeric molecules together",
593 "* center atoms in the box",
594 "* fit atoms to reference structure",
595 "* reduce the number of frames",
596 "* change the timestamps of the frames ([TT]-t0[tt] and [TT]-timestep[tt])",
597 "* cut the trajectory in small subtrajectories according",
598 " to information in an index file. This allows subsequent analysis of",
599 " the subtrajectories that could, for example, be the result of a",
600 " cluster analysis. Use option [TT]-sub[tt].",
601 " This assumes that the entries in the index file are frame numbers and",
602 " dumps each group in the index file to a separate trajectory file.",
603 "* select frames within a certain range of a quantity given",
604 " in an [REF].xvg[ref] file.",
606 "[gmx-trjcat] is better suited for concatenating multiple trajectory files.",
609 "The following formats are supported for input and output:",
610 "[REF].xtc[ref], [REF].trr[ref], [REF].gro[ref], [TT].g96[tt]",
611 "and [REF].pdb[ref].",
612 "The file formats are detected from the file extension.",
613 "The precision of [REF].xtc[ref] and [REF].gro[ref] output is taken from the",
614 "input file for [REF].xtc[ref], [REF].gro[ref] and [REF].pdb[ref],",
615 "and from the [TT]-ndec[tt] option for other input formats. The precision",
616 "is always taken from [TT]-ndec[tt], when this option is set.",
617 "All other formats have fixed precision. [REF].trr[ref]",
618 "output can be single or double precision, depending on the precision",
619 "of the [THISMODULE] binary.",
620 "Note that velocities are only supported in",
621 "[REF].trr[ref], [REF].gro[ref] and [TT].g96[tt] files.[PAR]",
623 "Option [TT]-sep[tt] can be used to write every frame to a separate",
624 "[TT].gro, .g96[tt] or [REF].pdb[ref] file. By default, all frames all written to one file.",
625 "[REF].pdb[ref] files with all frames concatenated can be viewed with",
626 "[TT]rasmol -nmrpdb[tt].[PAR]",
628 "It is possible to select part of your trajectory and write it out",
629 "to a new trajectory file in order to save disk space, e.g. for leaving",
630 "out the water from a trajectory of a protein in water.",
631 "[BB]ALWAYS[bb] put the original trajectory on tape!",
632 "We recommend to use the portable [REF].xtc[ref] format for your analysis",
633 "to save disk space and to have portable files.[PAR]",
635 "There are two options for fitting the trajectory to a reference",
636 "either for essential dynamics analysis, etc.",
637 "The first option is just plain fitting to a reference structure",
638 "in the structure file. The second option is a progressive fit",
639 "in which the first timeframe is fitted to the reference structure ",
640 "in the structure file to obtain and each subsequent timeframe is ",
641 "fitted to the previously fitted structure. This way a continuous",
642 "trajectory is generated, which might not be the case when using the",
643 "regular fit method, e.g. when your protein undergoes large",
644 "conformational transitions.[PAR]",
646 "Option [TT]-pbc[tt] sets the type of periodic boundary condition",
649 " * [TT]mol[tt] puts the center of mass of molecules in the box,",
650 " and requires a run input file to be supplied with [TT]-s[tt].",
651 " * [TT]res[tt] puts the center of mass of residues in the box.",
652 " * [TT]atom[tt] puts all the atoms in the box.",
653 " * [TT]nojump[tt] checks if atoms jump across the box and then puts",
654 " them back. This has the effect that all molecules",
655 " will remain whole (provided they were whole in the initial",
656 " conformation). [BB]Note[bb] that this ensures a continuous trajectory but",
657 " molecules may diffuse out of the box. The starting configuration",
658 " for this procedure is taken from the structure file, if one is",
659 " supplied, otherwise it is the first frame.",
660 " * [TT]cluster[tt] clusters all the atoms in the selected index",
661 " such that they are all closest to the center of mass of the cluster,",
662 " which is iteratively updated. [BB]Note[bb] that this will only give meaningful",
663 " results if you in fact have a cluster. Luckily that can be checked",
664 " afterwards using a trajectory viewer. Note also that if your molecules",
665 " are broken this will not work either.",
667 " The separate option [TT]-clustercenter[tt] can be used to specify an",
668 " approximate center for the cluster. This is useful e.g. if you have",
669 " two big vesicles, and you want to maintain their relative positions.",
670 " * [TT]whole[tt] only makes broken molecules whole.",
673 "Option [TT]-ur[tt] sets the unit cell representation for options",
674 "[TT]mol[tt], [TT]res[tt] and [TT]atom[tt] of [TT]-pbc[tt].",
675 "All three options give different results for triclinic boxes and",
676 "identical results for rectangular boxes.",
677 "[TT]rect[tt] is the ordinary brick shape.",
678 "[TT]tric[tt] is the triclinic unit cell.",
679 "[TT]compact[tt] puts all atoms at the closest distance from the center",
680 "of the box. This can be useful for visualizing e.g. truncated octahedra",
681 "or rhombic dodecahedra. The center for options [TT]tric[tt] and [TT]compact[tt]",
682 "is [TT]tric[tt] (see below), unless the option [TT]-boxcenter[tt]",
683 "is set differently.[PAR]",
685 "Option [TT]-center[tt] centers the system in the box. The user can",
686 "select the group which is used to determine the geometrical center.",
687 "Option [TT]-boxcenter[tt] sets the location of the center of the box",
688 "for options [TT]-pbc[tt] and [TT]-center[tt]. The center options are:",
689 "[TT]tric[tt]: half of the sum of the box vectors,",
690 "[TT]rect[tt]: half of the box diagonal,",
691 "[TT]zero[tt]: zero.",
692 "Use option [TT]-pbc mol[tt] in addition to [TT]-center[tt] when you",
693 "want all molecules in the box after the centering.[PAR]",
695 "Option [TT]-box[tt] sets the size of the new box. This option only works",
696 "for leading dimensions and is thus generally only useful for rectangular boxes.",
697 "If you want to modify only some of the dimensions, e.g. when reading from",
698 "a trajectory, you can use -1 for those dimensions that should stay the same",
700 "It is not always possible to use combinations of [TT]-pbc[tt],",
701 "[TT]-fit[tt], [TT]-ur[tt] and [TT]-center[tt] to do exactly what",
702 "you want in one call to [THISMODULE]. Consider using multiple",
703 "calls, and check out the GROMACS website for suggestions.[PAR]",
705 "With [TT]-dt[tt], it is possible to reduce the number of ",
706 "frames in the output. This option relies on the accuracy of the times",
707 "in your input trajectory, so if these are inaccurate use the",
708 "[TT]-timestep[tt] option to modify the time (this can be done",
709 "simultaneously). For making smooth movies, the program [gmx-filter]",
710 "can reduce the number of frames while using low-pass frequency",
711 "filtering, this reduces aliasing of high frequency motions.[PAR]",
713 "Using [TT]-trunc[tt] [THISMODULE] can truncate [REF].trr[ref] in place, i.e.",
714 "without copying the file. This is useful when a run has crashed",
715 "during disk I/O (i.e. full disk), or when two contiguous",
716 "trajectories must be concatenated without having double frames.[PAR]",
718 "Option [TT]-dump[tt] can be used to extract a frame at or near",
719 "one specific time from your trajectory.[PAR]",
721 "Option [TT]-drop[tt] reads an [REF].xvg[ref] file with times and values.",
722 "When options [TT]-dropunder[tt] and/or [TT]-dropover[tt] are set,",
723 "frames with a value below and above the value of the respective options",
724 "will not be written."
740 const char *pbc_opt[epNR + 1] =
742 NULL, "none", "mol", "res", "atom", "nojump", "cluster", "whole",
747 const char *unitcell_opt[euNR+1] =
748 { NULL, "rect", "tric", "compact", NULL };
752 ecSel, ecTric, ecRect, ecZero, ecNR
754 const char *center_opt[ecNR+1] =
755 { NULL, "tric", "rect", "zero", NULL };
761 efSel, efNone, efFit, efFitXY, efReset, efResetXY, efPFit, efNR
763 const char *fit[efNR + 1] =
765 NULL, "none", "rot+trans", "rotxy+transxy", "translation", "transxy",
769 static gmx_bool bSeparate = FALSE, bVels = TRUE, bForce = FALSE, bCONECT = FALSE;
770 static gmx_bool bCenter = FALSE;
771 static int skip_nr = 1, ndec = 3, nzero = 0;
772 static real tzero = 0, delta_t = 0, timestep = 0, ttrunc = -1, tdump = -1, split_t = 0;
773 static rvec newbox = {0, 0, 0}, shift = {0, 0, 0}, trans = {0, 0, 0};
774 static char *exec_command = NULL;
775 static real dropunder = 0, dropover = 0;
776 static gmx_bool bRound = FALSE;
781 { "-skip", FALSE, etINT,
782 { &skip_nr }, "Only write every nr-th frame" },
783 { "-dt", FALSE, etTIME,
785 "Only write frame when t MOD dt = first time (%t)" },
786 { "-round", FALSE, etBOOL,
787 { &bRound }, "Round measurements to nearest picosecond"},
788 { "-dump", FALSE, etTIME,
789 { &tdump }, "Dump frame nearest specified time (%t)" },
790 { "-t0", FALSE, etTIME,
792 "Starting time (%t) (default: don't change)" },
793 { "-timestep", FALSE, etTIME,
795 "Change time step between input frames (%t)" },
796 { "-pbc", FALSE, etENUM,
798 "PBC treatment (see help text for full description)" },
799 { "-ur", FALSE, etENUM,
800 { unitcell_opt }, "Unit-cell representation" },
801 { "-center", FALSE, etBOOL,
802 { &bCenter }, "Center atoms in box" },
803 { "-boxcenter", FALSE, etENUM,
804 { center_opt }, "Center for -pbc and -center" },
805 { "-box", FALSE, etRVEC,
807 "Size for new cubic box (default: read from input)" },
808 { "-trans", FALSE, etRVEC,
810 "All coordinates will be translated by trans. This "
811 "can advantageously be combined with -pbc mol -ur "
813 { "-shift", FALSE, etRVEC,
815 "All coordinates will be shifted by framenr*shift" },
816 { "-fit", FALSE, etENUM,
818 "Fit molecule to ref structure in the structure file" },
819 { "-ndec", FALSE, etINT,
821 "Precision for .xtc and .gro writing in number of "
823 { "-vel", FALSE, etBOOL,
824 { &bVels }, "Read and write velocities if possible" },
825 { "-force", FALSE, etBOOL,
826 { &bForce }, "Read and write forces if possible" },
827 { "-trunc", FALSE, etTIME,
829 "Truncate input trajectory file after this time (%t)" },
830 { "-exec", FALSE, etSTR,
832 "Execute command for every output frame with the "
833 "frame number as argument" },
834 { "-split", FALSE, etTIME,
836 "Start writing new file when t MOD split = first "
838 { "-sep", FALSE, etBOOL,
840 "Write each frame to a separate .gro, .g96 or .pdb "
842 { "-nzero", FALSE, etINT,
844 "If the -sep flag is set, use these many digits "
845 "for the file numbers and prepend zeros as needed" },
846 { "-dropunder", FALSE, etREAL,
847 { &dropunder }, "Drop all frames below this value" },
848 { "-dropover", FALSE, etREAL,
849 { &dropover }, "Drop all frames above this value" },
850 { "-conect", FALSE, etBOOL,
852 "Add conect records when writing [REF].pdb[ref] files. Useful "
853 "for visualization of non-standard molecules, e.g. "
854 "coarse grained ones" }
856 #define NPA asize(pa)
859 t_trxstatus *trxout = NULL;
861 int ftp, ftpin = 0, file_nr;
862 t_trxframe fr, frout;
864 rvec *xmem = NULL, *vmem = NULL, *fmem = NULL;
865 rvec *xp = NULL, x_shift, hbox, box_center, dx;
866 real xtcpr, lambda, *w_rls = NULL;
867 int m, i, d, frame, outframe, natoms, nout, ncent, nre, newstep = 0, model_nr;
870 gmx_mtop_t *mtop = NULL;
871 gmx_conect gc = NULL;
873 t_atoms *atoms = NULL, useatoms;
875 atom_id *index, *cindex;
879 int ifit, irms, my_clust = -1;
880 atom_id *ind_fit, *ind_rms;
881 char *gn_fit, *gn_rms;
882 t_cluster_ndx *clust = NULL;
883 t_trxstatus **clust_status = NULL;
884 int *clust_status_id = NULL;
886 int *nfwritten = NULL;
887 int ndrop = 0, ncol, drop0 = 0, drop1 = 0, dropuse = 0;
889 real tshift = 0, t0 = -1, dt = 0.001, prec;
890 gmx_bool bFit, bFitXY, bPFit, bReset;
892 gmx_rmpbc_t gpbc = NULL;
893 gmx_bool bRmPBC, bPBCWhole, bPBCcomRes, bPBCcomMol, bPBCcomAtom, bPBC, bNoJump, bCluster;
894 gmx_bool bCopy, bDoIt, bIndex, bTDump, bSetTime, bTPS = FALSE, bDTset = FALSE;
895 gmx_bool bExec, bTimeStep = FALSE, bDumpFrame = FALSE, bSetPrec, bNeedPrec;
896 gmx_bool bHaveFirstFrame, bHaveNextFrame, bSetBox, bSetUR, bSplit = FALSE;
897 gmx_bool bSubTraj = FALSE, bDropUnder = FALSE, bDropOver = FALSE, bTrans = FALSE;
898 gmx_bool bWriteFrame, bSplitHere;
899 const char *top_file, *in_file, *out_file = NULL;
900 char out_file2[256], *charpt;
901 char *outf_base = NULL;
902 const char *outf_ext = NULL;
903 char top_title[256], title[256], command[256], filemode[5];
905 gmx_bool bWarnCompact = FALSE;
910 { efTRX, "-f", NULL, ffREAD },
911 { efTRO, "-o", NULL, ffWRITE },
912 { efTPS, NULL, NULL, ffOPTRD },
913 { efNDX, NULL, NULL, ffOPTRD },
914 { efNDX, "-fr", "frames", ffOPTRD },
915 { efNDX, "-sub", "cluster", ffOPTRD },
916 { efXVG, "-drop", "drop", ffOPTRD }
918 #define NFILE asize(fnm)
920 if (!parse_common_args(&argc, argv,
921 PCA_CAN_BEGIN | PCA_CAN_END | PCA_CAN_VIEW |
923 NFILE, fnm, NPA, pa, asize(desc), desc,
929 top_file = ftp2fn(efTPS, NFILE, fnm);
932 /* Check command line */
933 in_file = opt2fn("-f", NFILE, fnm);
937 do_trunc(in_file, ttrunc);
941 /* mark active cmdline options */
942 bSetBox = opt2parg_bSet("-box", NPA, pa);
943 bSetTime = opt2parg_bSet("-t0", NPA, pa);
944 bSetPrec = opt2parg_bSet("-ndec", NPA, pa);
945 bSetUR = opt2parg_bSet("-ur", NPA, pa);
946 bExec = opt2parg_bSet("-exec", NPA, pa);
947 bTimeStep = opt2parg_bSet("-timestep", NPA, pa);
948 bTDump = opt2parg_bSet("-dump", NPA, pa);
949 bDropUnder = opt2parg_bSet("-dropunder", NPA, pa);
950 bDropOver = opt2parg_bSet("-dropover", NPA, pa);
951 bTrans = opt2parg_bSet("-trans", NPA, pa);
952 bSplit = (split_t != 0);
954 /* parse enum options */
955 fit_enum = nenum(fit);
956 bFit = (fit_enum == efFit || fit_enum == efFitXY);
957 bFitXY = fit_enum == efFitXY;
958 bReset = (fit_enum == efReset || fit_enum == efResetXY);
959 bPFit = fit_enum == efPFit;
960 pbc_enum = nenum(pbc_opt);
961 bPBCWhole = pbc_enum == epWhole;
962 bPBCcomRes = pbc_enum == epComRes;
963 bPBCcomMol = pbc_enum == epComMol;
964 bPBCcomAtom = pbc_enum == epComAtom;
965 bNoJump = pbc_enum == epNojump;
966 bCluster = pbc_enum == epCluster;
967 bPBC = pbc_enum != epNone;
968 unitcell_enum = nenum(unitcell_opt);
969 ecenter = nenum(center_opt) - ecTric;
971 /* set and check option dependencies */
974 bFit = TRUE; /* for pfit, fit *must* be set */
978 bReset = TRUE; /* for fit, reset *must* be set */
983 nfitdim = (fit_enum == efFitXY || fit_enum == efResetXY) ? 2 : 3;
985 bRmPBC = bFit || bPBCWhole || bPBCcomRes || bPBCcomMol;
989 if (!(bPBCcomRes || bPBCcomMol || bPBCcomAtom))
992 "WARNING: Option for unitcell representation (-ur %s)\n"
993 " only has effect in combination with -pbc %s, %s or %s.\n"
994 " Ingoring unitcell representation.\n\n",
995 unitcell_opt[0], pbc_opt[2], pbc_opt[3], pbc_opt[4]);
1001 gmx_fatal(FARGS, "PBC condition treatment does not work together with rotational fit.\n"
1002 "Please do the PBC condition treatment first and then run trjconv in a second step\n"
1003 "for the rotational fit.\n"
1004 "First doing the rotational fit and then doing the PBC treatment gives incorrect\n"
1008 /* ndec is in nr of decimal places, prec is a multiplication factor: */
1010 for (i = 0; i < ndec; i++)
1015 bIndex = ftp2bSet(efNDX, NFILE, fnm);
1018 /* Determine output type */
1019 out_file = opt2fn("-o", NFILE, fnm);
1020 ftp = fn2ftp(out_file);
1021 fprintf(stderr, "Will write %s: %s\n", ftp2ext(ftp), ftp2desc(ftp));
1022 bNeedPrec = (ftp == efXTC || ftp == efGRO);
1025 /* check if velocities are possible in input and output files */
1026 ftpin = fn2ftp(in_file);
1027 bVels = (ftp == efTRR || ftp == efGRO ||
1028 ftp == efG96 || ftp == efTNG)
1029 && (ftpin == efTRR || ftpin == efGRO ||
1030 ftpin == efG96 || ftpin == efTNG || ftpin == efCPT);
1032 if (bSeparate || bSplit)
1034 outf_ext = strrchr(out_file, '.');
1035 if (outf_ext == NULL)
1037 gmx_fatal(FARGS, "Output file name '%s' does not contain a '.'", out_file);
1039 outf_base = gmx_strdup(out_file);
1040 outf_base[outf_ext - out_file] = '\0';
1043 bSubTraj = opt2bSet("-sub", NFILE, fnm);
1046 if ((ftp != efXTC) && (ftp != efTRR))
1048 /* It seems likely that other trajectory file types
1049 * could work here. */
1050 gmx_fatal(FARGS, "Can only use the sub option with output file types "
1053 clust = cluster_index(NULL, opt2fn("-sub", NFILE, fnm));
1055 /* Check for number of files disabled, as FOPEN_MAX is not the correct
1056 * number to check for. In my linux box it is only 16.
1058 if (0 && (clust->clust->nr > FOPEN_MAX-4))
1060 gmx_fatal(FARGS, "Can not open enough (%d) files to write all the"
1061 " trajectories.\ntry splitting the index file in %d parts.\n"
1063 clust->clust->nr, 1+clust->clust->nr/FOPEN_MAX, FOPEN_MAX);
1065 gmx_warning("The -sub option could require as many open output files as there are\n"
1066 "index groups in the file (%d). If you get I/O errors opening new files,\n"
1067 "try reducing the number of index groups in the file, and perhaps\n"
1068 "using trjconv -sub several times on different chunks of your index file.\n",
1071 snew(clust_status, clust->clust->nr);
1072 snew(clust_status_id, clust->clust->nr);
1073 snew(nfwritten, clust->clust->nr);
1074 for (i = 0; (i < clust->clust->nr); i++)
1076 clust_status[i] = NULL;
1077 clust_status_id[i] = -1;
1079 bSeparate = bSplit = FALSE;
1086 mtop = read_mtop_for_tng(top_file, in_file, out_file);
1088 /* Determine whether to read a topology */
1089 bTPS = (ftp2bSet(efTPS, NFILE, fnm) ||
1090 bRmPBC || bReset || bPBCcomMol || bCluster ||
1091 (ftp == efGRO) || (ftp == efPDB) || bCONECT);
1093 /* Determine if when can read index groups */
1094 bIndex = (bIndex || bTPS);
1098 read_tps_conf(top_file, top_title, &top, &ePBC, &xp, NULL, top_box,
1099 bReset || bPBCcomRes);
1102 if (0 == top.mols.nr && (bCluster || bPBCcomMol))
1104 gmx_fatal(FARGS, "Option -pbc %s requires a .tpr file for the -s option", pbc_opt[pbc_enum]);
1107 /* top_title is only used for gro and pdb,
1108 * the header in such a file is top_title t= ...
1109 * to prevent a double t=, remove it from top_title
1111 if ((charpt = strstr(top_title, " t= ")))
1118 gc = gmx_conect_generate(&top);
1122 gpbc = gmx_rmpbc_init(&top.idef, ePBC, top.atoms.nr);
1126 /* get frame number index */
1128 if (opt2bSet("-fr", NFILE, fnm))
1130 printf("Select groups of frame number indices:\n");
1131 rd_index(opt2fn("-fr", NFILE, fnm), 1, &nrfri, (atom_id **)&frindex, &frname);
1134 for (i = 0; i < nrfri; i++)
1136 fprintf(debug, "frindex[%4d]=%4d\n", i, frindex[i]);
1141 /* get index groups etc. */
1144 printf("Select group for %s fit\n",
1145 bFit ? "least squares" : "translational");
1146 get_index(atoms, ftp2fn_null(efNDX, NFILE, fnm),
1147 1, &ifit, &ind_fit, &gn_fit);
1153 gmx_fatal(FARGS, "Need at least 2 atoms to fit!\n");
1157 fprintf(stderr, "WARNING: fitting with only 2 atoms is not unique\n");
1163 printf("Select group for clustering\n");
1164 get_index(atoms, ftp2fn_null(efNDX, NFILE, fnm),
1165 1, &ifit, &ind_fit, &gn_fit);
1172 printf("Select group for centering\n");
1173 get_index(atoms, ftp2fn_null(efNDX, NFILE, fnm),
1174 1, &ncent, &cindex, &grpnm);
1176 printf("Select group for output\n");
1177 get_index(atoms, ftp2fn_null(efNDX, NFILE, fnm),
1178 1, &nout, &index, &grpnm);
1182 /* no index file, so read natoms from TRX */
1183 if (!read_first_frame(oenv, &trxin, in_file, &fr, TRX_DONT_SKIP))
1185 gmx_fatal(FARGS, "Could not read a frame from %s", in_file);
1190 snew(index, natoms);
1191 for (i = 0; i < natoms; i++)
1205 snew(w_rls, atoms->nr);
1206 for (i = 0; (i < ifit); i++)
1208 w_rls[ind_fit[i]] = atoms->atom[ind_fit[i]].m;
1211 /* Restore reference structure and set to origin,
1212 store original location (to put structure back) */
1215 gmx_rmpbc(gpbc, top.atoms.nr, top_box, xp);
1217 copy_rvec(xp[index[0]], x_shift);
1218 reset_x_ndim(nfitdim, ifit, ind_fit, atoms->nr, NULL, xp, w_rls);
1219 rvec_dec(x_shift, xp[index[0]]);
1223 clear_rvec(x_shift);
1226 if (bDropUnder || bDropOver)
1228 /* Read the .xvg file with the drop values */
1229 fprintf(stderr, "\nReading drop file ...");
1230 ndrop = read_xvg(opt2fn("-drop", NFILE, fnm), &dropval, &ncol);
1231 fprintf(stderr, " %d time points\n", ndrop);
1232 if (ndrop == 0 || ncol < 2)
1234 gmx_fatal(FARGS, "Found no data points in %s",
1235 opt2fn("-drop", NFILE, fnm));
1241 /* Make atoms struct for output in GRO or PDB files */
1242 if ((ftp == efGRO) || ((ftp == efG96) && bTPS) || (ftp == efPDB))
1244 /* get memory for stuff to go in .pdb file, and initialize
1245 * the pdbinfo structure part if the input has it.
1247 init_t_atoms(&useatoms, atoms->nr, (atoms->pdbinfo != NULL));
1248 sfree(useatoms.resinfo);
1249 useatoms.resinfo = atoms->resinfo;
1250 for (i = 0; (i < nout); i++)
1252 useatoms.atomname[i] = atoms->atomname[index[i]];
1253 useatoms.atom[i] = atoms->atom[index[i]];
1254 if (atoms->pdbinfo != NULL)
1256 useatoms.pdbinfo[i] = atoms->pdbinfo[index[i]];
1258 useatoms.nres = max(useatoms.nres, useatoms.atom[i].resind+1);
1262 /* select what to read */
1273 flags = flags | TRX_READ_V;
1277 flags = flags | TRX_READ_F;
1280 /* open trx file for reading */
1281 bHaveFirstFrame = read_first_frame(oenv, &trxin, in_file, &fr, flags);
1284 fprintf(stderr, "\nPrecision of %s is %g (nm)\n", in_file, 1/fr.prec);
1288 if (bSetPrec || !fr.bPrec)
1290 fprintf(stderr, "\nSetting output precision to %g (nm)\n", 1/prec);
1294 fprintf(stderr, "Using output precision of %g (nm)\n", 1/prec);
1298 if (bHaveFirstFrame)
1300 set_trxframe_ePBC(&fr, ePBC);
1306 tshift = tzero-fr.time;
1316 /* check if index is meaningful */
1317 for (i = 0; i < nout; i++)
1319 if (index[i] >= natoms)
1322 "Index[%d] %d is larger than the number of atoms in the\n"
1323 "trajectory file (%d). There is a mismatch in the contents\n"
1324 "of your -f, -s and/or -n files.", i, index[i]+1, natoms);
1326 bCopy = bCopy || (i != index[i]);
1330 /* open output for writing */
1331 strcpy(filemode, "w");
1335 trjtools_gmx_prepare_tng_writing(out_file,
1348 if (!bSplit && !bSubTraj)
1350 trxout = open_trx(out_file, filemode);
1356 if (( !bSeparate && !bSplit ) && !bSubTraj)
1358 out = gmx_ffopen(out_file, filemode);
1362 gmx_incons("Illegal output file format");
1378 /* Start the big loop over frames */
1385 /* Main loop over frames */
1396 /*if (frame >= clust->clust->nra)
1397 gmx_fatal(FARGS,"There are more frames in the trajectory than in the cluster index file\n");*/
1398 if (frame > clust->maxframe)
1404 my_clust = clust->inv_clust[frame];
1406 if ((my_clust < 0) || (my_clust >= clust->clust->nr) ||
1407 (my_clust == NO_ATID))
1415 /* generate new box */
1416 if (fr.bBox == FALSE)
1420 for (m = 0; m < DIM; m++)
1424 fr.box[m][m] = newbox[m];
1428 if (fr.bBox == FALSE)
1430 gmx_fatal(FARGS, "Cannot preserve a box that does not exist.\n");
1438 for (i = 0; i < natoms; i++)
1440 rvec_inc(fr.x[i], trans);
1446 /* determine timestep */
1459 /* This is not very elegant, as one can not dump a frame after
1460 * a timestep with is more than twice as small as the first one. */
1461 bDumpFrame = (fr.time > tdump-0.5*dt) && (fr.time <= tdump+0.5*dt);
1468 /* determine if an atom jumped across the box and reset it if so */
1469 if (bNoJump && (bTPS || frame != 0))
1471 for (d = 0; d < DIM; d++)
1473 hbox[d] = 0.5*fr.box[d][d];
1475 for (i = 0; i < natoms; i++)
1479 rvec_dec(fr.x[i], x_shift);
1481 for (m = DIM-1; m >= 0; m--)
1485 while (fr.x[i][m]-xp[i][m] <= -hbox[m])
1487 for (d = 0; d <= m; d++)
1489 fr.x[i][d] += fr.box[m][d];
1492 while (fr.x[i][m]-xp[i][m] > hbox[m])
1494 for (d = 0; d <= m; d++)
1496 fr.x[i][d] -= fr.box[m][d];
1505 calc_pbc_cluster(ecenter, ifit, &top, ePBC, fr.x, ind_fit, fr.box);
1510 /* Now modify the coords according to the flags,
1511 for normal fit, this is only done for output frames */
1514 gmx_rmpbc_trxfr(gpbc, &fr);
1517 reset_x_ndim(nfitdim, ifit, ind_fit, natoms, NULL, fr.x, w_rls);
1518 do_fit(natoms, w_rls, xp, fr.x);
1521 /* store this set of coordinates for future use */
1522 if (bPFit || bNoJump)
1528 for (i = 0; (i < natoms); i++)
1530 copy_rvec(fr.x[i], xp[i]);
1531 rvec_inc(fr.x[i], x_shift);
1537 /* see if we have a frame from the frame index group */
1538 for (i = 0; i < nrfri && !bDumpFrame; i++)
1540 bDumpFrame = frame == frindex[i];
1543 if (debug && bDumpFrame)
1545 fprintf(debug, "dumping %d\n", frame);
1549 ( ( !bTDump && !frindex && frame % skip_nr == 0 ) || bDumpFrame );
1551 if (bWriteFrame && (bDropUnder || bDropOver))
1553 while (dropval[0][drop1] < fr.time && drop1+1 < ndrop)
1558 if (fabs(dropval[0][drop0] - fr.time)
1559 < fabs(dropval[0][drop1] - fr.time))
1567 if ((bDropUnder && dropval[1][dropuse] < dropunder) ||
1568 (bDropOver && dropval[1][dropuse] > dropover))
1570 bWriteFrame = FALSE;
1576 /* We should avoid modifying the input frame,
1577 * but since here we don't have the output frame yet,
1578 * we introduce a temporary output frame time variable.
1582 frout_time = fr.time;
1587 frout_time = tzero + frame*timestep;
1592 frout_time += tshift;
1597 fprintf(stderr, "\nDumping frame at t= %g %s\n",
1598 output_env_conv_time(oenv, frout_time), output_env_get_time_unit(oenv));
1601 /* check for writing at each delta_t */
1602 bDoIt = (delta_t == 0);
1607 bDoIt = bRmod(frout_time, tzero, delta_t);
1611 /* round() is not C89 compatible, so we do this: */
1612 bDoIt = bRmod(floor(frout_time+0.5), floor(tzero+0.5),
1613 floor(delta_t+0.5));
1617 if (bDoIt || bTDump)
1619 /* print sometimes */
1620 if ( ((outframe % SKIP) == 0) || (outframe < SKIP) )
1622 fprintf(stderr, " -> frame %6d time %8.3f \r",
1623 outframe, output_env_conv_time(oenv, frout_time));
1628 /* Now modify the coords according to the flags,
1629 for PFit we did this already! */
1633 gmx_rmpbc_trxfr(gpbc, &fr);
1638 reset_x_ndim(nfitdim, ifit, ind_fit, natoms, NULL, fr.x, w_rls);
1641 do_fit_ndim(nfitdim, natoms, w_rls, xp, fr.x);
1645 for (i = 0; i < natoms; i++)
1647 rvec_inc(fr.x[i], x_shift);
1654 center_x(ecenter, fr.x, fr.box, natoms, ncent, cindex);
1660 switch (unitcell_enum)
1663 put_atoms_in_box(ePBC, fr.box, natoms, fr.x);
1666 put_atoms_in_triclinic_unitcell(ecenter, fr.box, natoms, fr.x);
1669 warn = put_atoms_in_compact_unitcell(ePBC, ecenter, fr.box,
1671 if (warn && !bWarnCompact)
1673 fprintf(stderr, "\n%s\n", warn);
1674 bWarnCompact = TRUE;
1681 put_residue_com_in_box(unitcell_enum, ecenter,
1682 natoms, atoms->atom, ePBC, fr.box, fr.x);
1686 put_molecule_com_in_box(unitcell_enum, ecenter,
1688 natoms, atoms->atom, ePBC, fr.box, fr.x);
1690 /* Copy the input trxframe struct to the output trxframe struct */
1692 frout.time = frout_time;
1693 frout.bV = (frout.bV && bVels);
1694 frout.bF = (frout.bF && bForce);
1695 frout.natoms = nout;
1696 if (bNeedPrec && (bSetPrec || !fr.bPrec))
1712 for (i = 0; i < nout; i++)
1714 copy_rvec(fr.x[index[i]], frout.x[i]);
1717 copy_rvec(fr.v[index[i]], frout.v[i]);
1721 copy_rvec(fr.f[index[i]], frout.f[i]);
1726 if (opt2parg_bSet("-shift", NPA, pa))
1728 for (i = 0; i < nout; i++)
1730 for (d = 0; d < DIM; d++)
1732 frout.x[i][d] += outframe*shift[d];
1739 bSplitHere = bSplit && bRmod(frout.time, tzero, split_t);
1743 /* round() is not C89 compatible, so we do this: */
1744 bSplitHere = bSplit && bRmod(floor(frout.time+0.5),
1746 floor(split_t+0.5));
1748 if (bSeparate || bSplitHere)
1750 mk_filenm(outf_base, ftp2ext(ftp), nzero, file_nr, out_file2);
1756 write_tng_frame(trxout, &frout);
1757 // TODO when trjconv behaves better: work how to read and write lambda
1767 trxout = open_trx(out_file2, filemode);
1774 if (clust_status_id[my_clust] == -1)
1776 sprintf(buf, "%s.%s", clust->grpname[my_clust], ftp2ext(ftp));
1777 clust_status[my_clust] = open_trx(buf, "w");
1778 clust_status_id[my_clust] = 1;
1781 else if (clust_status_id[my_clust] == -2)
1783 gmx_fatal(FARGS, "File %s.xtc should still be open (%d open .xtc files)\n" "in order to write frame %d. my_clust = %d",
1784 clust->grpname[my_clust], ntrxopen, frame,
1787 write_trxframe(clust_status[my_clust], &frout, gc);
1788 nfwritten[my_clust]++;
1789 if (nfwritten[my_clust] ==
1790 (clust->clust->index[my_clust+1]-
1791 clust->clust->index[my_clust]))
1793 close_trx(clust_status[my_clust]);
1794 clust_status[my_clust] = NULL;
1795 clust_status_id[my_clust] = -2;
1799 gmx_fatal(FARGS, "Less than zero open .xtc files!");
1806 write_trxframe(trxout, &frout, gc);
1812 sprintf(title, "Generated by trjconv : %s t= %9.5f",
1813 top_title, frout.time);
1814 if (bSeparate || bSplitHere)
1816 out = gmx_ffopen(out_file2, "w");
1821 write_hconf_p(out, title, &useatoms, prec2ndec(frout.prec),
1822 frout.x, frout.bV ? frout.v : NULL, frout.box);
1825 fprintf(out, "REMARK GENERATED BY TRJCONV\n");
1826 sprintf(title, "%s t= %9.5f", top_title, frout.time);
1827 /* if reading from pdb, we want to keep the original
1828 model numbering else we write the output frame
1829 number plus one, because model 0 is not allowed in pdb */
1830 if (ftpin == efPDB && fr.bStep && fr.step > model_nr)
1838 write_pdbfile(out, title, &useatoms, frout.x,
1839 frout.ePBC, frout.box, ' ', model_nr, gc, TRUE);
1842 frout.title = title;
1843 if (bSeparate || bTDump)
1845 frout.bTitle = TRUE;
1848 frout.bAtoms = TRUE;
1850 frout.atoms = &useatoms;
1851 frout.bStep = FALSE;
1852 frout.bTime = FALSE;
1856 frout.bTitle = (outframe == 0);
1857 frout.bAtoms = FALSE;
1861 write_g96_conf(out, &frout, -1, NULL);
1863 if (bSeparate || bSplitHere)
1870 gmx_fatal(FARGS, "DHE, ftp=%d\n", ftp);
1872 if (bSeparate || bSplitHere)
1877 /* execute command */
1881 sprintf(c, "%s %d", exec_command, file_nr-1);
1882 /*fprintf(stderr,"Executing '%s'\n",c);*/
1885 gmx_fatal(FARGS, "Error executing command: %s", c);
1892 bHaveNextFrame = read_next_frame(oenv, trxin, &fr);
1894 while (!(bTDump && bDumpFrame) && bHaveNextFrame);
1897 if (!bHaveFirstFrame || (bTDump && !bDumpFrame))
1899 fprintf(stderr, "\nWARNING no output, "
1900 "last frame read at t=%g\n", fr.time);
1902 fprintf(stderr, "\n");
1909 gmx_rmpbc_done(gpbc);
1916 else if (out != NULL)
1922 for (i = 0; (i < clust->clust->nr); i++)
1924 if (clust_status_id[i] >= 0)
1926 close_trx(clust_status[i]);
1934 do_view(oenv, out_file, NULL);