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43 #include "gromacs/commandline/pargs.h"
44 #include "gromacs/fileio/confio.h"
45 #include "gromacs/fileio/g96io.h"
46 #include "gromacs/fileio/gmxfio.h"
47 #include "gromacs/fileio/groio.h"
48 #include "gromacs/fileio/pdbio.h"
49 #include "gromacs/fileio/tngio_for_tools.h"
50 #include "gromacs/fileio/tpxio.h"
51 #include "gromacs/fileio/trrio.h"
52 #include "gromacs/fileio/trxio.h"
53 #include "gromacs/fileio/xtcio.h"
54 #include "gromacs/fileio/xvgr.h"
55 #include "gromacs/gmxana/gmx_ana.h"
56 #include "gromacs/legacyheaders/copyrite.h"
57 #include "gromacs/legacyheaders/macros.h"
58 #include "gromacs/legacyheaders/names.h"
59 #include "gromacs/legacyheaders/typedefs.h"
60 #include "gromacs/legacyheaders/viewit.h"
61 #include "gromacs/math/do_fit.h"
62 #include "gromacs/math/vec.h"
63 #include "gromacs/pbcutil/pbc.h"
64 #include "gromacs/pbcutil/rmpbc.h"
65 #include "gromacs/topology/index.h"
66 #include "gromacs/topology/topology.h"
67 #include "gromacs/utility/fatalerror.h"
68 #include "gromacs/utility/futil.h"
69 #include "gromacs/utility/smalloc.h"
72 euSel, euRect, euTric, euCompact, euNR
76 static void calc_pbc_cluster(int ecenter, int nrefat, t_topology *top, int ePBC,
77 rvec x[], atom_id index[], matrix box)
79 int m, i, j, j0, j1, jj, ai, aj;
82 rvec dx, xtest, box_center;
83 int nmol, imol_center;
85 gmx_bool *bMol, *bTmp;
86 rvec *m_com, *m_shift;
94 calc_box_center(ecenter, box, box_center);
96 /* Initiate the pbc structure */
97 memset(&pbc, 0, sizeof(pbc));
98 set_pbc(&pbc, ePBC, box);
100 /* Convert atom index to molecular */
102 molind = top->mols.index;
108 snew(bTmp, top->atoms.nr);
110 for (i = 0; (i < nrefat); i++)
112 /* Mark all molecules in the index */
115 /* Binary search assuming the molecules are sorted */
120 if (ai < molind[j0+1])
124 else if (ai >= molind[j1])
131 if (ai < molind[jj+1])
143 /* Double check whether all atoms in all molecules that are marked are part
144 * of the cluster. Simultaneously compute the center of geometry.
146 min_dist2 = 10*sqr(trace(box));
149 for (i = 0; i < nmol; i++)
151 for (j = molind[i]; j < molind[i+1]; j++)
153 if (bMol[i] && !bTmp[j])
155 gmx_fatal(FARGS, "Molecule %d marked for clustering but not atom %d in it - check your index!", i+1, j+1);
157 else if (!bMol[i] && bTmp[j])
159 gmx_fatal(FARGS, "Atom %d marked for clustering but not molecule %d - this is an internal error...", j+1, i+1);
163 /* Make molecule whole, move 2nd and higher atom to same periodicity as 1st atom in molecule */
166 pbc_dx(&pbc, x[j], x[j-1], dx);
167 rvec_add(x[j-1], dx, x[j]);
169 /* Compute center of geometry of molecule - m_com[i] was zeroed when we did snew() on it! */
170 rvec_inc(m_com[i], x[j]);
175 /* Normalize center of geometry */
176 fac = 1.0/(molind[i+1]-molind[i]);
177 for (m = 0; (m < DIM); m++)
181 /* Determine which molecule is closest to the center of the box */
182 pbc_dx(&pbc, box_center, m_com[i], dx);
183 tmp_r2 = iprod(dx, dx);
185 if (tmp_r2 < min_dist2)
190 cluster[ncluster++] = i;
197 fprintf(stderr, "No molecules selected in the cluster\n");
200 else if (imol_center == -1)
202 fprintf(stderr, "No central molecules could be found\n");
207 added[nadded++] = imol_center;
208 bMol[imol_center] = FALSE;
210 while (nadded < ncluster)
212 /* Find min distance between cluster molecules and those remaining to be added */
213 min_dist2 = 10*sqr(trace(box));
216 /* Loop over added mols */
217 for (i = 0; i < nadded; i++)
220 /* Loop over all mols */
221 for (j = 0; j < ncluster; j++)
224 /* check those remaining to be added */
227 pbc_dx(&pbc, m_com[aj], m_com[ai], dx);
228 tmp_r2 = iprod(dx, dx);
229 if (tmp_r2 < min_dist2)
239 /* Add the best molecule */
240 added[nadded++] = jmin;
242 /* Calculate the shift from the ai molecule */
243 pbc_dx(&pbc, m_com[jmin], m_com[imin], dx);
244 rvec_add(m_com[imin], dx, xtest);
245 rvec_sub(xtest, m_com[jmin], m_shift[jmin]);
246 rvec_inc(m_com[jmin], m_shift[jmin]);
248 for (j = molind[jmin]; j < molind[jmin+1]; j++)
250 rvec_inc(x[j], m_shift[jmin]);
252 fprintf(stdout, "\rClustering iteration %d of %d...", nadded, ncluster);
262 fprintf(stdout, "\n");
265 static void put_molecule_com_in_box(int unitcell_enum, int ecenter,
267 int natoms, t_atom atom[],
268 int ePBC, matrix box, rvec x[])
272 rvec com, new_com, shift, dx, box_center;
277 calc_box_center(ecenter, box, box_center);
278 set_pbc(&pbc, ePBC, box);
281 gmx_fatal(FARGS, "There are no molecule descriptions. I need a .tpr file for this pbc option.");
283 for (i = 0; (i < mols->nr); i++)
288 for (j = mols->index[i]; (j < mols->index[i+1] && j < natoms); j++)
291 for (d = 0; d < DIM; d++)
297 /* calculate final COM */
298 svmul(1.0/mtot, com, com);
300 /* check if COM is outside box */
301 copy_rvec(com, new_com);
302 switch (unitcell_enum)
305 put_atoms_in_box(ePBC, box, 1, &new_com);
308 put_atoms_in_triclinic_unitcell(ecenter, box, 1, &new_com);
311 put_atoms_in_compact_unitcell(ePBC, ecenter, box, 1, &new_com);
314 rvec_sub(new_com, com, shift);
315 if (norm2(shift) > 0)
319 fprintf(debug, "\nShifting position of molecule %d "
320 "by %8.3f %8.3f %8.3f\n", i+1,
321 shift[XX], shift[YY], shift[ZZ]);
323 for (j = mols->index[i]; (j < mols->index[i+1] && j < natoms); j++)
325 rvec_inc(x[j], shift);
331 static void put_residue_com_in_box(int unitcell_enum, int ecenter,
332 int natoms, t_atom atom[],
333 int ePBC, matrix box, rvec x[])
335 atom_id i, j, res_start, res_end, res_nat;
339 rvec box_center, com, new_com, shift;
341 calc_box_center(ecenter, box, box_center);
347 for (i = 0; i < natoms+1; i++)
349 if (i == natoms || (presnr != atom[i].resind && presnr != NOTSET))
351 /* calculate final COM */
353 res_nat = res_end - res_start;
354 svmul(1.0/mtot, com, com);
356 /* check if COM is outside box */
357 copy_rvec(com, new_com);
358 switch (unitcell_enum)
361 put_atoms_in_box(ePBC, box, 1, &new_com);
364 put_atoms_in_triclinic_unitcell(ecenter, box, 1, &new_com);
367 put_atoms_in_compact_unitcell(ePBC, ecenter, box, 1, &new_com);
370 rvec_sub(new_com, com, shift);
375 fprintf(debug, "\nShifting position of residue %d (atoms %d-%d) "
376 "by %g,%g,%g\n", atom[res_start].resind+1,
377 res_start+1, res_end+1, shift[XX], shift[YY], shift[ZZ]);
379 for (j = res_start; j < res_end; j++)
381 rvec_inc(x[j], shift);
387 /* remember start of new residue */
394 for (d = 0; d < DIM; d++)
400 presnr = atom[i].resind;
405 static void center_x(int ecenter, rvec x[], matrix box, int n, int nc, atom_id ci[])
408 rvec cmin, cmax, box_center, dx;
412 copy_rvec(x[ci[0]], cmin);
413 copy_rvec(x[ci[0]], cmax);
414 for (i = 0; i < nc; i++)
417 for (m = 0; m < DIM; m++)
419 if (x[ai][m] < cmin[m])
423 else if (x[ai][m] > cmax[m])
429 calc_box_center(ecenter, box, box_center);
430 for (m = 0; m < DIM; m++)
432 dx[m] = box_center[m]-(cmin[m]+cmax[m])*0.5;
435 for (i = 0; i < n; i++)
442 static void mk_filenm(char *base, const char *ext, int ndigit, int file_nr,
448 strcpy(out_file, base);
459 strncat(out_file, "00000000000", ndigit-nd);
461 sprintf(nbuf, "%d.", file_nr);
462 strcat(out_file, nbuf);
463 strcat(out_file, ext);
466 void check_trn(const char *fn)
468 if (fn2ftp(fn) != efTRR)
470 gmx_fatal(FARGS, "%s is not a trajectory file, exiting\n", fn);
474 void do_trunc(const char *fn, real t0)
487 gmx_fatal(FARGS, "You forgot to set the truncation time");
490 /* Check whether this is a .trr file */
493 in = open_trn(fn, "r");
494 fp = gmx_fio_getfp(in);
497 fprintf(stderr, "Sorry, can not trunc %s, truncation of this filetype is not supported\n", fn);
503 fpos = gmx_fio_ftell(in);
505 while (!bStop && fread_trnheader(in, &sh, &bOK))
507 fread_htrn(in, &sh, NULL, NULL, NULL, NULL);
508 fpos = gmx_ftell(fp);
512 gmx_fseek(fp, fpos, SEEK_SET);
518 fprintf(stderr, "Do you REALLY want to truncate this trajectory (%s) at:\n"
519 "frame %d, time %g, bytes %ld ??? (type YES if so)\n",
520 fn, j, t, (long int)fpos);
521 if (1 != scanf("%s", yesno))
523 gmx_fatal(FARGS, "Error reading user input");
525 if (strcmp(yesno, "YES") == 0)
527 fprintf(stderr, "Once again, I'm gonna DO this...\n");
529 if (0 != gmx_truncate(fn, fpos))
531 gmx_fatal(FARGS, "Error truncating file %s", fn);
536 fprintf(stderr, "Ok, I'll forget about it\n");
541 fprintf(stderr, "Already at end of file (t=%g)...\n", t);
547 /*! \brief Read a full molecular topology if useful and available.
549 * If the input trajectory file is not in TNG format, and the output
550 * file is in TNG format, then we want to try to read a full topology
551 * (if available), so that we can write molecule information to the
552 * output file. The full topology provides better molecule information
553 * than is available from the normal t_topology data used by GROMACS
556 * Also, the t_topology is only read under (different) particular
557 * conditions. If both apply, then a .tpr file might be read
558 * twice. Trying to fix this redundancy while trjconv is still an
559 * all-purpose tool does not seem worthwhile.
561 * Because of the way gmx_prepare_tng_writing is implemented, the case
562 * where the input TNG file has no molecule information will never
563 * lead to an output TNG file having molecule information. Since
564 * molecule information will generally be present if the input TNG
565 * file was written by a GROMACS tool, this seems like reasonable
567 static gmx_mtop_t *read_mtop_for_tng(const char *tps_file,
568 const char *input_file,
569 const char *output_file)
571 gmx_mtop_t *mtop = NULL;
573 if (fn2bTPX(tps_file) &&
574 efTNG != fn2ftp(input_file) &&
575 efTNG == fn2ftp(output_file))
577 int temp_natoms = -1;
579 read_tpx(tps_file, NULL, NULL, &temp_natoms,
580 NULL, NULL, NULL, mtop);
586 int gmx_trjconv(int argc, char *argv[])
588 const char *desc[] = {
589 "[THISMODULE] can convert trajectory files in many ways:",
591 "* from one format to another",
592 "* select a subset of atoms",
593 "* change the periodicity representation",
594 "* keep multimeric molecules together",
595 "* center atoms in the box",
596 "* fit atoms to reference structure",
597 "* reduce the number of frames",
598 "* change the timestamps of the frames ([TT]-t0[tt] and [TT]-timestep[tt])",
599 "* cut the trajectory in small subtrajectories according",
600 " to information in an index file. This allows subsequent analysis of",
601 " the subtrajectories that could, for example, be the result of a",
602 " cluster analysis. Use option [TT]-sub[tt].",
603 " This assumes that the entries in the index file are frame numbers and",
604 " dumps each group in the index file to a separate trajectory file.",
605 "* select frames within a certain range of a quantity given",
606 " in an [REF].xvg[ref] file.",
608 "[gmx-trjcat] is better suited for concatenating multiple trajectory files.",
611 "The following formats are supported for input and output:",
612 "[REF].xtc[ref], [REF].trr[ref], [REF].gro[ref], [TT].g96[tt]",
613 "and [REF].pdb[ref].",
614 "The file formats are detected from the file extension.",
615 "The precision of [REF].xtc[ref] and [REF].gro[ref] output is taken from the",
616 "input file for [REF].xtc[ref], [REF].gro[ref] and [REF].pdb[ref],",
617 "and from the [TT]-ndec[tt] option for other input formats. The precision",
618 "is always taken from [TT]-ndec[tt], when this option is set.",
619 "All other formats have fixed precision. [REF].trr[ref]",
620 "output can be single or double precision, depending on the precision",
621 "of the [THISMODULE] binary.",
622 "Note that velocities are only supported in",
623 "[REF].trr[ref], [REF].gro[ref] and [TT].g96[tt] files.[PAR]",
625 "Option [TT]-sep[tt] can be used to write every frame to a separate",
626 "[TT].gro, .g96[tt] or [REF].pdb[ref] file. By default, all frames all written to one file.",
627 "[REF].pdb[ref] files with all frames concatenated can be viewed with",
628 "[TT]rasmol -nmrpdb[tt].[PAR]",
630 "It is possible to select part of your trajectory and write it out",
631 "to a new trajectory file in order to save disk space, e.g. for leaving",
632 "out the water from a trajectory of a protein in water.",
633 "[BB]ALWAYS[bb] put the original trajectory on tape!",
634 "We recommend to use the portable [REF].xtc[ref] format for your analysis",
635 "to save disk space and to have portable files.[PAR]",
637 "There are two options for fitting the trajectory to a reference",
638 "either for essential dynamics analysis, etc.",
639 "The first option is just plain fitting to a reference structure",
640 "in the structure file. The second option is a progressive fit",
641 "in which the first timeframe is fitted to the reference structure ",
642 "in the structure file to obtain and each subsequent timeframe is ",
643 "fitted to the previously fitted structure. This way a continuous",
644 "trajectory is generated, which might not be the case when using the",
645 "regular fit method, e.g. when your protein undergoes large",
646 "conformational transitions.[PAR]",
648 "Option [TT]-pbc[tt] sets the type of periodic boundary condition",
651 " * [TT]mol[tt] puts the center of mass of molecules in the box,",
652 " and requires a run input file to be supplied with [TT]-s[tt].",
653 " * [TT]res[tt] puts the center of mass of residues in the box.",
654 " * [TT]atom[tt] puts all the atoms in the box.",
655 " * [TT]nojump[tt] checks if atoms jump across the box and then puts",
656 " them back. This has the effect that all molecules",
657 " will remain whole (provided they were whole in the initial",
658 " conformation). [BB]Note[bb] that this ensures a continuous trajectory but",
659 " molecules may diffuse out of the box. The starting configuration",
660 " for this procedure is taken from the structure file, if one is",
661 " supplied, otherwise it is the first frame.",
662 " * [TT]cluster[tt] clusters all the atoms in the selected index",
663 " such that they are all closest to the center of mass of the cluster,",
664 " which is iteratively updated. [BB]Note[bb] that this will only give meaningful",
665 " results if you in fact have a cluster. Luckily that can be checked",
666 " afterwards using a trajectory viewer. Note also that if your molecules",
667 " are broken this will not work either.",
669 " The separate option [TT]-clustercenter[tt] can be used to specify an",
670 " approximate center for the cluster. This is useful e.g. if you have",
671 " two big vesicles, and you want to maintain their relative positions.",
672 " * [TT]whole[tt] only makes broken molecules whole.",
675 "Option [TT]-ur[tt] sets the unit cell representation for options",
676 "[TT]mol[tt], [TT]res[tt] and [TT]atom[tt] of [TT]-pbc[tt].",
677 "All three options give different results for triclinic boxes and",
678 "identical results for rectangular boxes.",
679 "[TT]rect[tt] is the ordinary brick shape.",
680 "[TT]tric[tt] is the triclinic unit cell.",
681 "[TT]compact[tt] puts all atoms at the closest distance from the center",
682 "of the box. This can be useful for visualizing e.g. truncated octahedra",
683 "or rhombic dodecahedra. The center for options [TT]tric[tt] and [TT]compact[tt]",
684 "is [TT]tric[tt] (see below), unless the option [TT]-boxcenter[tt]",
685 "is set differently.[PAR]",
687 "Option [TT]-center[tt] centers the system in the box. The user can",
688 "select the group which is used to determine the geometrical center.",
689 "Option [TT]-boxcenter[tt] sets the location of the center of the box",
690 "for options [TT]-pbc[tt] and [TT]-center[tt]. The center options are:",
691 "[TT]tric[tt]: half of the sum of the box vectors,",
692 "[TT]rect[tt]: half of the box diagonal,",
693 "[TT]zero[tt]: zero.",
694 "Use option [TT]-pbc mol[tt] in addition to [TT]-center[tt] when you",
695 "want all molecules in the box after the centering.[PAR]",
697 "Option [TT]-box[tt] sets the size of the new box. This option only works",
698 "for leading dimensions and is thus generally only useful for rectangular boxes.",
699 "If you want to modify only some of the dimensions, e.g. when reading from",
700 "a trajectory, you can use -1 for those dimensions that should stay the same",
702 "It is not always possible to use combinations of [TT]-pbc[tt],",
703 "[TT]-fit[tt], [TT]-ur[tt] and [TT]-center[tt] to do exactly what",
704 "you want in one call to [THISMODULE]. Consider using multiple",
705 "calls, and check out the GROMACS website for suggestions.[PAR]",
707 "With [TT]-dt[tt], it is possible to reduce the number of ",
708 "frames in the output. This option relies on the accuracy of the times",
709 "in your input trajectory, so if these are inaccurate use the",
710 "[TT]-timestep[tt] option to modify the time (this can be done",
711 "simultaneously). For making smooth movies, the program [gmx-filter]",
712 "can reduce the number of frames while using low-pass frequency",
713 "filtering, this reduces aliasing of high frequency motions.[PAR]",
715 "Using [TT]-trunc[tt] [THISMODULE] can truncate [REF].trr[ref] in place, i.e.",
716 "without copying the file. This is useful when a run has crashed",
717 "during disk I/O (i.e. full disk), or when two contiguous",
718 "trajectories must be concatenated without having double frames.[PAR]",
720 "Option [TT]-dump[tt] can be used to extract a frame at or near",
721 "one specific time from your trajectory, but only works reliably",
722 "if the time interval between frames is uniform.[PAR]",
724 "Option [TT]-drop[tt] reads an [REF].xvg[ref] file with times and values.",
725 "When options [TT]-dropunder[tt] and/or [TT]-dropover[tt] are set,",
726 "frames with a value below and above the value of the respective options",
727 "will not be written."
743 const char *pbc_opt[epNR + 1] =
745 NULL, "none", "mol", "res", "atom", "nojump", "cluster", "whole",
750 const char *unitcell_opt[euNR+1] =
751 { NULL, "rect", "tric", "compact", NULL };
755 ecSel, ecTric, ecRect, ecZero, ecNR
757 const char *center_opt[ecNR+1] =
758 { NULL, "tric", "rect", "zero", NULL };
764 efSel, efNone, efFit, efFitXY, efReset, efResetXY, efPFit, efNR
766 const char *fit[efNR + 1] =
768 NULL, "none", "rot+trans", "rotxy+transxy", "translation", "transxy",
772 static gmx_bool bSeparate = FALSE, bVels = TRUE, bForce = FALSE, bCONECT = FALSE;
773 static gmx_bool bCenter = FALSE;
774 static int skip_nr = 1, ndec = 3, nzero = 0;
775 static real tzero = 0, delta_t = 0, timestep = 0, ttrunc = -1, tdump = -1, split_t = 0;
776 static rvec newbox = {0, 0, 0}, shift = {0, 0, 0}, trans = {0, 0, 0};
777 static char *exec_command = NULL;
778 static real dropunder = 0, dropover = 0;
779 static gmx_bool bRound = FALSE;
784 { "-skip", FALSE, etINT,
785 { &skip_nr }, "Only write every nr-th frame" },
786 { "-dt", FALSE, etTIME,
788 "Only write frame when t MOD dt = first time (%t)" },
789 { "-round", FALSE, etBOOL,
790 { &bRound }, "Round measurements to nearest picosecond"},
791 { "-dump", FALSE, etTIME,
792 { &tdump }, "Dump frame nearest specified time (%t)" },
793 { "-t0", FALSE, etTIME,
795 "Starting time (%t) (default: don't change)" },
796 { "-timestep", FALSE, etTIME,
798 "Change time step between input frames (%t)" },
799 { "-pbc", FALSE, etENUM,
801 "PBC treatment (see help text for full description)" },
802 { "-ur", FALSE, etENUM,
803 { unitcell_opt }, "Unit-cell representation" },
804 { "-center", FALSE, etBOOL,
805 { &bCenter }, "Center atoms in box" },
806 { "-boxcenter", FALSE, etENUM,
807 { center_opt }, "Center for -pbc and -center" },
808 { "-box", FALSE, etRVEC,
810 "Size for new cubic box (default: read from input)" },
811 { "-trans", FALSE, etRVEC,
813 "All coordinates will be translated by trans. This "
814 "can advantageously be combined with -pbc mol -ur "
816 { "-shift", FALSE, etRVEC,
818 "All coordinates will be shifted by framenr*shift" },
819 { "-fit", FALSE, etENUM,
821 "Fit molecule to ref structure in the structure file" },
822 { "-ndec", FALSE, etINT,
824 "Precision for .xtc and .gro writing in number of "
826 { "-vel", FALSE, etBOOL,
827 { &bVels }, "Read and write velocities if possible" },
828 { "-force", FALSE, etBOOL,
829 { &bForce }, "Read and write forces if possible" },
830 { "-trunc", FALSE, etTIME,
832 "Truncate input trajectory file after this time (%t)" },
833 { "-exec", FALSE, etSTR,
835 "Execute command for every output frame with the "
836 "frame number as argument" },
837 { "-split", FALSE, etTIME,
839 "Start writing new file when t MOD split = first "
841 { "-sep", FALSE, etBOOL,
843 "Write each frame to a separate .gro, .g96 or .pdb "
845 { "-nzero", FALSE, etINT,
847 "If the -sep flag is set, use these many digits "
848 "for the file numbers and prepend zeros as needed" },
849 { "-dropunder", FALSE, etREAL,
850 { &dropunder }, "Drop all frames below this value" },
851 { "-dropover", FALSE, etREAL,
852 { &dropover }, "Drop all frames above this value" },
853 { "-conect", FALSE, etBOOL,
855 "Add conect records when writing [REF].pdb[ref] files. Useful "
856 "for visualization of non-standard molecules, e.g. "
857 "coarse grained ones" }
859 #define NPA asize(pa)
862 t_trxstatus *trxout = NULL;
864 int ftp, ftpin = 0, file_nr;
865 t_trxframe fr, frout;
867 rvec *xmem = NULL, *vmem = NULL, *fmem = NULL;
868 rvec *xp = NULL, x_shift, hbox, box_center, dx;
869 real xtcpr, lambda, *w_rls = NULL;
870 int m, i, d, frame, outframe, natoms, nout, ncent, nre, newstep = 0, model_nr;
873 gmx_mtop_t *mtop = NULL;
874 gmx_conect gc = NULL;
876 t_atoms *atoms = NULL, useatoms;
878 atom_id *index, *cindex;
882 int ifit, irms, my_clust = -1;
883 atom_id *ind_fit, *ind_rms;
884 char *gn_fit, *gn_rms;
885 t_cluster_ndx *clust = NULL;
886 t_trxstatus **clust_status = NULL;
887 int *clust_status_id = NULL;
889 int *nfwritten = NULL;
890 int ndrop = 0, ncol, drop0 = 0, drop1 = 0, dropuse = 0;
892 real tshift = 0, t0 = -1, dt = 0.001, prec;
893 gmx_bool bFit, bFitXY, bPFit, bReset;
895 gmx_rmpbc_t gpbc = NULL;
896 gmx_bool bRmPBC, bPBCWhole, bPBCcomRes, bPBCcomMol, bPBCcomAtom, bPBC, bNoJump, bCluster;
897 gmx_bool bCopy, bDoIt, bIndex, bTDump, bSetTime, bTPS = FALSE, bDTset = FALSE;
898 gmx_bool bExec, bTimeStep = FALSE, bDumpFrame = FALSE, bSetPrec, bNeedPrec;
899 gmx_bool bHaveFirstFrame, bHaveNextFrame, bSetBox, bSetUR, bSplit = FALSE;
900 gmx_bool bSubTraj = FALSE, bDropUnder = FALSE, bDropOver = FALSE, bTrans = FALSE;
901 gmx_bool bWriteFrame, bSplitHere;
902 const char *top_file, *in_file, *out_file = NULL;
903 char out_file2[256], *charpt;
904 char *outf_base = NULL;
905 const char *outf_ext = NULL;
906 char top_title[256], title[256], command[256], filemode[5];
908 gmx_bool bWarnCompact = FALSE;
913 { efTRX, "-f", NULL, ffREAD },
914 { efTRO, "-o", NULL, ffWRITE },
915 { efTPS, NULL, NULL, ffOPTRD },
916 { efNDX, NULL, NULL, ffOPTRD },
917 { efNDX, "-fr", "frames", ffOPTRD },
918 { efNDX, "-sub", "cluster", ffOPTRD },
919 { efXVG, "-drop", "drop", ffOPTRD }
921 #define NFILE asize(fnm)
923 if (!parse_common_args(&argc, argv,
924 PCA_CAN_BEGIN | PCA_CAN_END | PCA_CAN_VIEW |
926 NFILE, fnm, NPA, pa, asize(desc), desc,
932 top_file = ftp2fn(efTPS, NFILE, fnm);
935 /* Check command line */
936 in_file = opt2fn("-f", NFILE, fnm);
940 do_trunc(in_file, ttrunc);
944 /* mark active cmdline options */
945 bSetBox = opt2parg_bSet("-box", NPA, pa);
946 bSetTime = opt2parg_bSet("-t0", NPA, pa);
947 bSetPrec = opt2parg_bSet("-ndec", NPA, pa);
948 bSetUR = opt2parg_bSet("-ur", NPA, pa);
949 bExec = opt2parg_bSet("-exec", NPA, pa);
950 bTimeStep = opt2parg_bSet("-timestep", NPA, pa);
951 bTDump = opt2parg_bSet("-dump", NPA, pa);
952 bDropUnder = opt2parg_bSet("-dropunder", NPA, pa);
953 bDropOver = opt2parg_bSet("-dropover", NPA, pa);
954 bTrans = opt2parg_bSet("-trans", NPA, pa);
955 bSplit = (split_t != 0);
957 /* parse enum options */
958 fit_enum = nenum(fit);
959 bFit = (fit_enum == efFit || fit_enum == efFitXY);
960 bFitXY = fit_enum == efFitXY;
961 bReset = (fit_enum == efReset || fit_enum == efResetXY);
962 bPFit = fit_enum == efPFit;
963 pbc_enum = nenum(pbc_opt);
964 bPBCWhole = pbc_enum == epWhole;
965 bPBCcomRes = pbc_enum == epComRes;
966 bPBCcomMol = pbc_enum == epComMol;
967 bPBCcomAtom = pbc_enum == epComAtom;
968 bNoJump = pbc_enum == epNojump;
969 bCluster = pbc_enum == epCluster;
970 bPBC = pbc_enum != epNone;
971 unitcell_enum = nenum(unitcell_opt);
972 ecenter = nenum(center_opt) - ecTric;
974 /* set and check option dependencies */
977 bFit = TRUE; /* for pfit, fit *must* be set */
981 bReset = TRUE; /* for fit, reset *must* be set */
986 nfitdim = (fit_enum == efFitXY || fit_enum == efResetXY) ? 2 : 3;
988 bRmPBC = bFit || bPBCWhole || bPBCcomRes || bPBCcomMol;
992 if (!(bPBCcomRes || bPBCcomMol || bPBCcomAtom))
995 "WARNING: Option for unitcell representation (-ur %s)\n"
996 " only has effect in combination with -pbc %s, %s or %s.\n"
997 " Ingoring unitcell representation.\n\n",
998 unitcell_opt[0], pbc_opt[2], pbc_opt[3], pbc_opt[4]);
1004 gmx_fatal(FARGS, "PBC condition treatment does not work together with rotational fit.\n"
1005 "Please do the PBC condition treatment first and then run trjconv in a second step\n"
1006 "for the rotational fit.\n"
1007 "First doing the rotational fit and then doing the PBC treatment gives incorrect\n"
1011 /* ndec is in nr of decimal places, prec is a multiplication factor: */
1013 for (i = 0; i < ndec; i++)
1018 bIndex = ftp2bSet(efNDX, NFILE, fnm);
1021 /* Determine output type */
1022 out_file = opt2fn("-o", NFILE, fnm);
1023 ftp = fn2ftp(out_file);
1024 fprintf(stderr, "Will write %s: %s\n", ftp2ext(ftp), ftp2desc(ftp));
1025 bNeedPrec = (ftp == efXTC || ftp == efGRO);
1028 /* check if velocities are possible in input and output files */
1029 ftpin = fn2ftp(in_file);
1030 bVels = (ftp == efTRR || ftp == efGRO ||
1031 ftp == efG96 || ftp == efTNG)
1032 && (ftpin == efTRR || ftpin == efGRO ||
1033 ftpin == efG96 || ftpin == efTNG || ftpin == efCPT);
1035 if (bSeparate || bSplit)
1037 outf_ext = strrchr(out_file, '.');
1038 if (outf_ext == NULL)
1040 gmx_fatal(FARGS, "Output file name '%s' does not contain a '.'", out_file);
1042 outf_base = gmx_strdup(out_file);
1043 outf_base[outf_ext - out_file] = '\0';
1046 bSubTraj = opt2bSet("-sub", NFILE, fnm);
1049 if ((ftp != efXTC) && (ftp != efTRR))
1051 /* It seems likely that other trajectory file types
1052 * could work here. */
1053 gmx_fatal(FARGS, "Can only use the sub option with output file types "
1056 clust = cluster_index(NULL, opt2fn("-sub", NFILE, fnm));
1058 /* Check for number of files disabled, as FOPEN_MAX is not the correct
1059 * number to check for. In my linux box it is only 16.
1061 if (0 && (clust->clust->nr > FOPEN_MAX-4))
1063 gmx_fatal(FARGS, "Can not open enough (%d) files to write all the"
1064 " trajectories.\ntry splitting the index file in %d parts.\n"
1066 clust->clust->nr, 1+clust->clust->nr/FOPEN_MAX, FOPEN_MAX);
1068 gmx_warning("The -sub option could require as many open output files as there are\n"
1069 "index groups in the file (%d). If you get I/O errors opening new files,\n"
1070 "try reducing the number of index groups in the file, and perhaps\n"
1071 "using trjconv -sub several times on different chunks of your index file.\n",
1074 snew(clust_status, clust->clust->nr);
1075 snew(clust_status_id, clust->clust->nr);
1076 snew(nfwritten, clust->clust->nr);
1077 for (i = 0; (i < clust->clust->nr); i++)
1079 clust_status[i] = NULL;
1080 clust_status_id[i] = -1;
1082 bSeparate = bSplit = FALSE;
1089 mtop = read_mtop_for_tng(top_file, in_file, out_file);
1091 /* Determine whether to read a topology */
1092 bTPS = (ftp2bSet(efTPS, NFILE, fnm) ||
1093 bRmPBC || bReset || bPBCcomMol || bCluster ||
1094 (ftp == efGRO) || (ftp == efPDB) || bCONECT);
1096 /* Determine if when can read index groups */
1097 bIndex = (bIndex || bTPS);
1101 read_tps_conf(top_file, top_title, &top, &ePBC, &xp, NULL, top_box,
1102 bReset || bPBCcomRes);
1105 if (0 == top.mols.nr && (bCluster || bPBCcomMol))
1107 gmx_fatal(FARGS, "Option -pbc %s requires a .tpr file for the -s option", pbc_opt[pbc_enum]);
1110 /* top_title is only used for gro and pdb,
1111 * the header in such a file is top_title t= ...
1112 * to prevent a double t=, remove it from top_title
1114 if ((charpt = strstr(top_title, " t= ")))
1121 gc = gmx_conect_generate(&top);
1125 gpbc = gmx_rmpbc_init(&top.idef, ePBC, top.atoms.nr);
1129 /* get frame number index */
1131 if (opt2bSet("-fr", NFILE, fnm))
1133 printf("Select groups of frame number indices:\n");
1134 rd_index(opt2fn("-fr", NFILE, fnm), 1, &nrfri, (atom_id **)&frindex, &frname);
1137 for (i = 0; i < nrfri; i++)
1139 fprintf(debug, "frindex[%4d]=%4d\n", i, frindex[i]);
1144 /* get index groups etc. */
1147 printf("Select group for %s fit\n",
1148 bFit ? "least squares" : "translational");
1149 get_index(atoms, ftp2fn_null(efNDX, NFILE, fnm),
1150 1, &ifit, &ind_fit, &gn_fit);
1156 gmx_fatal(FARGS, "Need at least 2 atoms to fit!\n");
1160 fprintf(stderr, "WARNING: fitting with only 2 atoms is not unique\n");
1166 printf("Select group for clustering\n");
1167 get_index(atoms, ftp2fn_null(efNDX, NFILE, fnm),
1168 1, &ifit, &ind_fit, &gn_fit);
1175 printf("Select group for centering\n");
1176 get_index(atoms, ftp2fn_null(efNDX, NFILE, fnm),
1177 1, &ncent, &cindex, &grpnm);
1179 printf("Select group for output\n");
1180 get_index(atoms, ftp2fn_null(efNDX, NFILE, fnm),
1181 1, &nout, &index, &grpnm);
1185 /* no index file, so read natoms from TRX */
1186 if (!read_first_frame(oenv, &trxin, in_file, &fr, TRX_DONT_SKIP))
1188 gmx_fatal(FARGS, "Could not read a frame from %s", in_file);
1193 snew(index, natoms);
1194 for (i = 0; i < natoms; i++)
1208 snew(w_rls, atoms->nr);
1209 for (i = 0; (i < ifit); i++)
1211 w_rls[ind_fit[i]] = atoms->atom[ind_fit[i]].m;
1214 /* Restore reference structure and set to origin,
1215 store original location (to put structure back) */
1218 gmx_rmpbc(gpbc, top.atoms.nr, top_box, xp);
1220 copy_rvec(xp[index[0]], x_shift);
1221 reset_x_ndim(nfitdim, ifit, ind_fit, atoms->nr, NULL, xp, w_rls);
1222 rvec_dec(x_shift, xp[index[0]]);
1226 clear_rvec(x_shift);
1229 if (bDropUnder || bDropOver)
1231 /* Read the .xvg file with the drop values */
1232 fprintf(stderr, "\nReading drop file ...");
1233 ndrop = read_xvg(opt2fn("-drop", NFILE, fnm), &dropval, &ncol);
1234 fprintf(stderr, " %d time points\n", ndrop);
1235 if (ndrop == 0 || ncol < 2)
1237 gmx_fatal(FARGS, "Found no data points in %s",
1238 opt2fn("-drop", NFILE, fnm));
1244 /* Make atoms struct for output in GRO or PDB files */
1245 if ((ftp == efGRO) || ((ftp == efG96) && bTPS) || (ftp == efPDB))
1247 /* get memory for stuff to go in .pdb file, and initialize
1248 * the pdbinfo structure part if the input has it.
1250 init_t_atoms(&useatoms, atoms->nr, (atoms->pdbinfo != NULL));
1251 sfree(useatoms.resinfo);
1252 useatoms.resinfo = atoms->resinfo;
1253 for (i = 0; (i < nout); i++)
1255 useatoms.atomname[i] = atoms->atomname[index[i]];
1256 useatoms.atom[i] = atoms->atom[index[i]];
1257 if (atoms->pdbinfo != NULL)
1259 useatoms.pdbinfo[i] = atoms->pdbinfo[index[i]];
1261 useatoms.nres = max(useatoms.nres, useatoms.atom[i].resind+1);
1265 /* select what to read */
1276 flags = flags | TRX_READ_V;
1280 flags = flags | TRX_READ_F;
1283 /* open trx file for reading */
1284 bHaveFirstFrame = read_first_frame(oenv, &trxin, in_file, &fr, flags);
1287 fprintf(stderr, "\nPrecision of %s is %g (nm)\n", in_file, 1/fr.prec);
1291 if (bSetPrec || !fr.bPrec)
1293 fprintf(stderr, "\nSetting output precision to %g (nm)\n", 1/prec);
1297 fprintf(stderr, "Using output precision of %g (nm)\n", 1/prec);
1301 if (bHaveFirstFrame)
1303 set_trxframe_ePBC(&fr, ePBC);
1309 tshift = tzero-fr.time;
1319 /* check if index is meaningful */
1320 for (i = 0; i < nout; i++)
1322 if (index[i] >= natoms)
1325 "Index[%d] %d is larger than the number of atoms in the\n"
1326 "trajectory file (%d). There is a mismatch in the contents\n"
1327 "of your -f, -s and/or -n files.", i, index[i]+1, natoms);
1329 bCopy = bCopy || (i != index[i]);
1333 /* open output for writing */
1334 strcpy(filemode, "w");
1338 trjtools_gmx_prepare_tng_writing(out_file,
1351 if (!bSplit && !bSubTraj)
1353 trxout = open_trx(out_file, filemode);
1359 if (( !bSeparate && !bSplit ) && !bSubTraj)
1361 out = gmx_ffopen(out_file, filemode);
1365 gmx_incons("Illegal output file format");
1381 /* Start the big loop over frames */
1388 /* Main loop over frames */
1399 /*if (frame >= clust->clust->nra)
1400 gmx_fatal(FARGS,"There are more frames in the trajectory than in the cluster index file\n");*/
1401 if (frame > clust->maxframe)
1407 my_clust = clust->inv_clust[frame];
1409 if ((my_clust < 0) || (my_clust >= clust->clust->nr) ||
1410 (my_clust == NO_ATID))
1418 /* generate new box */
1419 if (fr.bBox == FALSE)
1423 for (m = 0; m < DIM; m++)
1427 fr.box[m][m] = newbox[m];
1431 if (fr.bBox == FALSE)
1433 gmx_fatal(FARGS, "Cannot preserve a box that does not exist.\n");
1441 for (i = 0; i < natoms; i++)
1443 rvec_inc(fr.x[i], trans);
1449 /* determine timestep */
1462 /* This is not very elegant, as one can not dump a frame after
1463 * a timestep with is more than twice as small as the first one. */
1464 bDumpFrame = (fr.time > tdump-0.5*dt) && (fr.time <= tdump+0.5*dt);
1471 /* determine if an atom jumped across the box and reset it if so */
1472 if (bNoJump && (bTPS || frame != 0))
1474 for (d = 0; d < DIM; d++)
1476 hbox[d] = 0.5*fr.box[d][d];
1478 for (i = 0; i < natoms; i++)
1482 rvec_dec(fr.x[i], x_shift);
1484 for (m = DIM-1; m >= 0; m--)
1488 while (fr.x[i][m]-xp[i][m] <= -hbox[m])
1490 for (d = 0; d <= m; d++)
1492 fr.x[i][d] += fr.box[m][d];
1495 while (fr.x[i][m]-xp[i][m] > hbox[m])
1497 for (d = 0; d <= m; d++)
1499 fr.x[i][d] -= fr.box[m][d];
1508 calc_pbc_cluster(ecenter, ifit, &top, ePBC, fr.x, ind_fit, fr.box);
1513 /* Now modify the coords according to the flags,
1514 for normal fit, this is only done for output frames */
1517 gmx_rmpbc_trxfr(gpbc, &fr);
1520 reset_x_ndim(nfitdim, ifit, ind_fit, natoms, NULL, fr.x, w_rls);
1521 do_fit(natoms, w_rls, xp, fr.x);
1524 /* store this set of coordinates for future use */
1525 if (bPFit || bNoJump)
1531 for (i = 0; (i < natoms); i++)
1533 copy_rvec(fr.x[i], xp[i]);
1534 rvec_inc(fr.x[i], x_shift);
1540 /* see if we have a frame from the frame index group */
1541 for (i = 0; i < nrfri && !bDumpFrame; i++)
1543 bDumpFrame = frame == frindex[i];
1546 if (debug && bDumpFrame)
1548 fprintf(debug, "dumping %d\n", frame);
1552 ( ( !bTDump && !frindex && frame % skip_nr == 0 ) || bDumpFrame );
1554 if (bWriteFrame && (bDropUnder || bDropOver))
1556 while (dropval[0][drop1] < fr.time && drop1+1 < ndrop)
1561 if (fabs(dropval[0][drop0] - fr.time)
1562 < fabs(dropval[0][drop1] - fr.time))
1570 if ((bDropUnder && dropval[1][dropuse] < dropunder) ||
1571 (bDropOver && dropval[1][dropuse] > dropover))
1573 bWriteFrame = FALSE;
1579 /* We should avoid modifying the input frame,
1580 * but since here we don't have the output frame yet,
1581 * we introduce a temporary output frame time variable.
1585 frout_time = fr.time;
1590 frout_time = tzero + frame*timestep;
1595 frout_time += tshift;
1600 fprintf(stderr, "\nDumping frame at t= %g %s\n",
1601 output_env_conv_time(oenv, frout_time), output_env_get_time_unit(oenv));
1604 /* check for writing at each delta_t */
1605 bDoIt = (delta_t == 0);
1610 bDoIt = bRmod(frout_time, tzero, delta_t);
1614 /* round() is not C89 compatible, so we do this: */
1615 bDoIt = bRmod(floor(frout_time+0.5), floor(tzero+0.5),
1616 floor(delta_t+0.5));
1620 if (bDoIt || bTDump)
1622 /* print sometimes */
1623 if ( ((outframe % SKIP) == 0) || (outframe < SKIP) )
1625 fprintf(stderr, " -> frame %6d time %8.3f \r",
1626 outframe, output_env_conv_time(oenv, frout_time));
1631 /* Now modify the coords according to the flags,
1632 for PFit we did this already! */
1636 gmx_rmpbc_trxfr(gpbc, &fr);
1641 reset_x_ndim(nfitdim, ifit, ind_fit, natoms, NULL, fr.x, w_rls);
1644 do_fit_ndim(nfitdim, natoms, w_rls, xp, fr.x);
1648 for (i = 0; i < natoms; i++)
1650 rvec_inc(fr.x[i], x_shift);
1657 center_x(ecenter, fr.x, fr.box, natoms, ncent, cindex);
1663 switch (unitcell_enum)
1666 put_atoms_in_box(ePBC, fr.box, natoms, fr.x);
1669 put_atoms_in_triclinic_unitcell(ecenter, fr.box, natoms, fr.x);
1672 warn = put_atoms_in_compact_unitcell(ePBC, ecenter, fr.box,
1674 if (warn && !bWarnCompact)
1676 fprintf(stderr, "\n%s\n", warn);
1677 bWarnCompact = TRUE;
1684 put_residue_com_in_box(unitcell_enum, ecenter,
1685 natoms, atoms->atom, ePBC, fr.box, fr.x);
1689 put_molecule_com_in_box(unitcell_enum, ecenter,
1691 natoms, atoms->atom, ePBC, fr.box, fr.x);
1693 /* Copy the input trxframe struct to the output trxframe struct */
1695 frout.time = frout_time;
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(frout.time, tzero, split_t);
1746 /* round() is not C89 compatible, so we do this: */
1747 bSplitHere = bSplit && bRmod(floor(frout.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
1770 trxout = open_trx(out_file2, filemode);
1777 if (clust_status_id[my_clust] == -1)
1779 sprintf(buf, "%s.%s", clust->grpname[my_clust], ftp2ext(ftp));
1780 clust_status[my_clust] = open_trx(buf, "w");
1781 clust_status_id[my_clust] = 1;
1784 else if (clust_status_id[my_clust] == -2)
1786 gmx_fatal(FARGS, "File %s.xtc should still be open (%d open .xtc files)\n" "in order to write frame %d. my_clust = %d",
1787 clust->grpname[my_clust], ntrxopen, frame,
1790 write_trxframe(clust_status[my_clust], &frout, gc);
1791 nfwritten[my_clust]++;
1792 if (nfwritten[my_clust] ==
1793 (clust->clust->index[my_clust+1]-
1794 clust->clust->index[my_clust]))
1796 close_trx(clust_status[my_clust]);
1797 clust_status[my_clust] = NULL;
1798 clust_status_id[my_clust] = -2;
1802 gmx_fatal(FARGS, "Less than zero open .xtc files!");
1809 write_trxframe(trxout, &frout, gc);
1815 sprintf(title, "Generated by trjconv : %s t= %9.5f",
1816 top_title, frout.time);
1817 if (bSeparate || bSplitHere)
1819 out = gmx_ffopen(out_file2, "w");
1824 write_hconf_p(out, title, &useatoms, prec2ndec(frout.prec),
1825 frout.x, frout.bV ? frout.v : NULL, frout.box);
1828 fprintf(out, "REMARK GENERATED BY TRJCONV\n");
1829 sprintf(title, "%s t= %9.5f", top_title, frout.time);
1830 /* if reading from pdb, we want to keep the original
1831 model numbering else we write the output frame
1832 number plus one, because model 0 is not allowed in pdb */
1833 if (ftpin == efPDB && fr.bStep && fr.step > model_nr)
1841 write_pdbfile(out, title, &useatoms, frout.x,
1842 frout.ePBC, frout.box, ' ', model_nr, gc, TRUE);
1845 frout.title = title;
1846 if (bSeparate || bTDump)
1848 frout.bTitle = TRUE;
1851 frout.bAtoms = TRUE;
1853 frout.atoms = &useatoms;
1854 frout.bStep = FALSE;
1855 frout.bTime = FALSE;
1859 frout.bTitle = (outframe == 0);
1860 frout.bAtoms = FALSE;
1864 write_g96_conf(out, &frout, -1, NULL);
1866 if (bSeparate || bSplitHere)
1873 gmx_fatal(FARGS, "DHE, ftp=%d\n", ftp);
1875 if (bSeparate || bSplitHere)
1880 /* execute command */
1884 sprintf(c, "%s %d", exec_command, file_nr-1);
1885 /*fprintf(stderr,"Executing '%s'\n",c);*/
1888 gmx_fatal(FARGS, "Error executing command: %s", c);
1895 bHaveNextFrame = read_next_frame(oenv, trxin, &fr);
1897 while (!(bTDump && bDumpFrame) && bHaveNextFrame);
1900 if (!bHaveFirstFrame || (bTDump && !bDumpFrame))
1902 fprintf(stderr, "\nWARNING no output, "
1903 "last frame read at t=%g\n", fr.time);
1905 fprintf(stderr, "\n");
1912 gmx_rmpbc_done(gpbc);
1919 else if (out != NULL)
1925 for (i = 0; (i < clust->clust->nr); i++)
1927 if (clust_status_id[i] >= 0)
1929 close_trx(clust_status[i]);
1937 do_view(oenv, out_file, NULL);