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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, but only works reliably",
720 "if the time interval between frames is uniform.[PAR]",
722 "Option [TT]-drop[tt] reads an [REF].xvg[ref] file with times and values.",
723 "When options [TT]-dropunder[tt] and/or [TT]-dropover[tt] are set,",
724 "frames with a value below and above the value of the respective options",
725 "will not be written."
741 const char *pbc_opt[epNR + 1] =
743 NULL, "none", "mol", "res", "atom", "nojump", "cluster", "whole",
748 const char *unitcell_opt[euNR+1] =
749 { NULL, "rect", "tric", "compact", NULL };
753 ecSel, ecTric, ecRect, ecZero, ecNR
755 const char *center_opt[ecNR+1] =
756 { NULL, "tric", "rect", "zero", NULL };
762 efSel, efNone, efFit, efFitXY, efReset, efResetXY, efPFit, efNR
764 const char *fit[efNR + 1] =
766 NULL, "none", "rot+trans", "rotxy+transxy", "translation", "transxy",
770 static gmx_bool bSeparate = FALSE, bVels = TRUE, bForce = FALSE, bCONECT = FALSE;
771 static gmx_bool bCenter = FALSE;
772 static int skip_nr = 1, ndec = 3, nzero = 0;
773 static real tzero = 0, delta_t = 0, timestep = 0, ttrunc = -1, tdump = -1, split_t = 0;
774 static rvec newbox = {0, 0, 0}, shift = {0, 0, 0}, trans = {0, 0, 0};
775 static char *exec_command = NULL;
776 static real dropunder = 0, dropover = 0;
777 static gmx_bool bRound = FALSE;
782 { "-skip", FALSE, etINT,
783 { &skip_nr }, "Only write every nr-th frame" },
784 { "-dt", FALSE, etTIME,
786 "Only write frame when t MOD dt = first time (%t)" },
787 { "-round", FALSE, etBOOL,
788 { &bRound }, "Round measurements to nearest picosecond"},
789 { "-dump", FALSE, etTIME,
790 { &tdump }, "Dump frame nearest specified time (%t)" },
791 { "-t0", FALSE, etTIME,
793 "Starting time (%t) (default: don't change)" },
794 { "-timestep", FALSE, etTIME,
796 "Change time step between input frames (%t)" },
797 { "-pbc", FALSE, etENUM,
799 "PBC treatment (see help text for full description)" },
800 { "-ur", FALSE, etENUM,
801 { unitcell_opt }, "Unit-cell representation" },
802 { "-center", FALSE, etBOOL,
803 { &bCenter }, "Center atoms in box" },
804 { "-boxcenter", FALSE, etENUM,
805 { center_opt }, "Center for -pbc and -center" },
806 { "-box", FALSE, etRVEC,
808 "Size for new cubic box (default: read from input)" },
809 { "-trans", FALSE, etRVEC,
811 "All coordinates will be translated by trans. This "
812 "can advantageously be combined with -pbc mol -ur "
814 { "-shift", FALSE, etRVEC,
816 "All coordinates will be shifted by framenr*shift" },
817 { "-fit", FALSE, etENUM,
819 "Fit molecule to ref structure in the structure file" },
820 { "-ndec", FALSE, etINT,
822 "Precision for .xtc and .gro writing in number of "
824 { "-vel", FALSE, etBOOL,
825 { &bVels }, "Read and write velocities if possible" },
826 { "-force", FALSE, etBOOL,
827 { &bForce }, "Read and write forces if possible" },
828 { "-trunc", FALSE, etTIME,
830 "Truncate input trajectory file after this time (%t)" },
831 { "-exec", FALSE, etSTR,
833 "Execute command for every output frame with the "
834 "frame number as argument" },
835 { "-split", FALSE, etTIME,
837 "Start writing new file when t MOD split = first "
839 { "-sep", FALSE, etBOOL,
841 "Write each frame to a separate .gro, .g96 or .pdb "
843 { "-nzero", FALSE, etINT,
845 "If the -sep flag is set, use these many digits "
846 "for the file numbers and prepend zeros as needed" },
847 { "-dropunder", FALSE, etREAL,
848 { &dropunder }, "Drop all frames below this value" },
849 { "-dropover", FALSE, etREAL,
850 { &dropover }, "Drop all frames above this value" },
851 { "-conect", FALSE, etBOOL,
853 "Add conect records when writing [REF].pdb[ref] files. Useful "
854 "for visualization of non-standard molecules, e.g. "
855 "coarse grained ones" }
857 #define NPA asize(pa)
860 t_trxstatus *trxout = NULL;
862 int ftp, ftpin = 0, file_nr;
863 t_trxframe fr, frout;
865 rvec *xmem = NULL, *vmem = NULL, *fmem = NULL;
866 rvec *xp = NULL, x_shift, hbox, box_center, dx;
867 real xtcpr, lambda, *w_rls = NULL;
868 int m, i, d, frame, outframe, natoms, nout, ncent, nre, newstep = 0, model_nr;
871 gmx_mtop_t *mtop = NULL;
872 gmx_conect gc = NULL;
874 t_atoms *atoms = NULL, useatoms;
876 atom_id *index, *cindex;
880 int ifit, irms, my_clust = -1;
881 atom_id *ind_fit, *ind_rms;
882 char *gn_fit, *gn_rms;
883 t_cluster_ndx *clust = NULL;
884 t_trxstatus **clust_status = NULL;
885 int *clust_status_id = NULL;
887 int *nfwritten = NULL;
888 int ndrop = 0, ncol, drop0 = 0, drop1 = 0, dropuse = 0;
890 real tshift = 0, t0 = -1, dt = 0.001, prec;
891 gmx_bool bFit, bFitXY, bPFit, bReset;
893 gmx_rmpbc_t gpbc = NULL;
894 gmx_bool bRmPBC, bPBCWhole, bPBCcomRes, bPBCcomMol, bPBCcomAtom, bPBC, bNoJump, bCluster;
895 gmx_bool bCopy, bDoIt, bIndex, bTDump, bSetTime, bTPS = FALSE, bDTset = FALSE;
896 gmx_bool bExec, bTimeStep = FALSE, bDumpFrame = FALSE, bSetPrec, bNeedPrec;
897 gmx_bool bHaveFirstFrame, bHaveNextFrame, bSetBox, bSetUR, bSplit = FALSE;
898 gmx_bool bSubTraj = FALSE, bDropUnder = FALSE, bDropOver = FALSE, bTrans = FALSE;
899 gmx_bool bWriteFrame, bSplitHere;
900 const char *top_file, *in_file, *out_file = NULL;
901 char out_file2[256], *charpt;
902 char *outf_base = NULL;
903 const char *outf_ext = NULL;
904 char top_title[256], title[256], command[256], filemode[5];
906 gmx_bool bWarnCompact = FALSE;
911 { efTRX, "-f", NULL, ffREAD },
912 { efTRO, "-o", NULL, ffWRITE },
913 { efTPS, NULL, NULL, ffOPTRD },
914 { efNDX, NULL, NULL, ffOPTRD },
915 { efNDX, "-fr", "frames", ffOPTRD },
916 { efNDX, "-sub", "cluster", ffOPTRD },
917 { efXVG, "-drop", "drop", ffOPTRD }
919 #define NFILE asize(fnm)
921 if (!parse_common_args(&argc, argv,
922 PCA_CAN_BEGIN | PCA_CAN_END | PCA_CAN_VIEW |
924 NFILE, fnm, NPA, pa, asize(desc), desc,
930 top_file = ftp2fn(efTPS, NFILE, fnm);
933 /* Check command line */
934 in_file = opt2fn("-f", NFILE, fnm);
938 do_trunc(in_file, ttrunc);
942 /* mark active cmdline options */
943 bSetBox = opt2parg_bSet("-box", NPA, pa);
944 bSetTime = opt2parg_bSet("-t0", NPA, pa);
945 bSetPrec = opt2parg_bSet("-ndec", NPA, pa);
946 bSetUR = opt2parg_bSet("-ur", NPA, pa);
947 bExec = opt2parg_bSet("-exec", NPA, pa);
948 bTimeStep = opt2parg_bSet("-timestep", NPA, pa);
949 bTDump = opt2parg_bSet("-dump", NPA, pa);
950 bDropUnder = opt2parg_bSet("-dropunder", NPA, pa);
951 bDropOver = opt2parg_bSet("-dropover", NPA, pa);
952 bTrans = opt2parg_bSet("-trans", NPA, pa);
953 bSplit = (split_t != 0);
955 /* parse enum options */
956 fit_enum = nenum(fit);
957 bFit = (fit_enum == efFit || fit_enum == efFitXY);
958 bFitXY = fit_enum == efFitXY;
959 bReset = (fit_enum == efReset || fit_enum == efResetXY);
960 bPFit = fit_enum == efPFit;
961 pbc_enum = nenum(pbc_opt);
962 bPBCWhole = pbc_enum == epWhole;
963 bPBCcomRes = pbc_enum == epComRes;
964 bPBCcomMol = pbc_enum == epComMol;
965 bPBCcomAtom = pbc_enum == epComAtom;
966 bNoJump = pbc_enum == epNojump;
967 bCluster = pbc_enum == epCluster;
968 bPBC = pbc_enum != epNone;
969 unitcell_enum = nenum(unitcell_opt);
970 ecenter = nenum(center_opt) - ecTric;
972 /* set and check option dependencies */
975 bFit = TRUE; /* for pfit, fit *must* be set */
979 bReset = TRUE; /* for fit, reset *must* be set */
984 nfitdim = (fit_enum == efFitXY || fit_enum == efResetXY) ? 2 : 3;
986 bRmPBC = bFit || bPBCWhole || bPBCcomRes || bPBCcomMol;
990 if (!(bPBCcomRes || bPBCcomMol || bPBCcomAtom))
993 "WARNING: Option for unitcell representation (-ur %s)\n"
994 " only has effect in combination with -pbc %s, %s or %s.\n"
995 " Ingoring unitcell representation.\n\n",
996 unitcell_opt[0], pbc_opt[2], pbc_opt[3], pbc_opt[4]);
1002 gmx_fatal(FARGS, "PBC condition treatment does not work together with rotational fit.\n"
1003 "Please do the PBC condition treatment first and then run trjconv in a second step\n"
1004 "for the rotational fit.\n"
1005 "First doing the rotational fit and then doing the PBC treatment gives incorrect\n"
1009 /* ndec is in nr of decimal places, prec is a multiplication factor: */
1011 for (i = 0; i < ndec; i++)
1016 bIndex = ftp2bSet(efNDX, NFILE, fnm);
1019 /* Determine output type */
1020 out_file = opt2fn("-o", NFILE, fnm);
1021 ftp = fn2ftp(out_file);
1022 fprintf(stderr, "Will write %s: %s\n", ftp2ext(ftp), ftp2desc(ftp));
1023 bNeedPrec = (ftp == efXTC || ftp == efGRO);
1026 /* check if velocities are possible in input and output files */
1027 ftpin = fn2ftp(in_file);
1028 bVels = (ftp == efTRR || ftp == efGRO ||
1029 ftp == efG96 || ftp == efTNG)
1030 && (ftpin == efTRR || ftpin == efGRO ||
1031 ftpin == efG96 || ftpin == efTNG || ftpin == efCPT);
1033 if (bSeparate || bSplit)
1035 outf_ext = strrchr(out_file, '.');
1036 if (outf_ext == NULL)
1038 gmx_fatal(FARGS, "Output file name '%s' does not contain a '.'", out_file);
1040 outf_base = gmx_strdup(out_file);
1041 outf_base[outf_ext - out_file] = '\0';
1044 bSubTraj = opt2bSet("-sub", NFILE, fnm);
1047 if ((ftp != efXTC) && (ftp != efTRR))
1049 /* It seems likely that other trajectory file types
1050 * could work here. */
1051 gmx_fatal(FARGS, "Can only use the sub option with output file types "
1054 clust = cluster_index(NULL, opt2fn("-sub", NFILE, fnm));
1056 /* Check for number of files disabled, as FOPEN_MAX is not the correct
1057 * number to check for. In my linux box it is only 16.
1059 if (0 && (clust->clust->nr > FOPEN_MAX-4))
1061 gmx_fatal(FARGS, "Can not open enough (%d) files to write all the"
1062 " trajectories.\ntry splitting the index file in %d parts.\n"
1064 clust->clust->nr, 1+clust->clust->nr/FOPEN_MAX, FOPEN_MAX);
1066 gmx_warning("The -sub option could require as many open output files as there are\n"
1067 "index groups in the file (%d). If you get I/O errors opening new files,\n"
1068 "try reducing the number of index groups in the file, and perhaps\n"
1069 "using trjconv -sub several times on different chunks of your index file.\n",
1072 snew(clust_status, clust->clust->nr);
1073 snew(clust_status_id, clust->clust->nr);
1074 snew(nfwritten, clust->clust->nr);
1075 for (i = 0; (i < clust->clust->nr); i++)
1077 clust_status[i] = NULL;
1078 clust_status_id[i] = -1;
1080 bSeparate = bSplit = FALSE;
1087 mtop = read_mtop_for_tng(top_file, in_file, out_file);
1089 /* Determine whether to read a topology */
1090 bTPS = (ftp2bSet(efTPS, NFILE, fnm) ||
1091 bRmPBC || bReset || bPBCcomMol || bCluster ||
1092 (ftp == efGRO) || (ftp == efPDB) || bCONECT);
1094 /* Determine if when can read index groups */
1095 bIndex = (bIndex || bTPS);
1099 read_tps_conf(top_file, top_title, &top, &ePBC, &xp, NULL, top_box,
1100 bReset || bPBCcomRes);
1103 if (0 == top.mols.nr && (bCluster || bPBCcomMol))
1105 gmx_fatal(FARGS, "Option -pbc %s requires a .tpr file for the -s option", pbc_opt[pbc_enum]);
1108 /* top_title is only used for gro and pdb,
1109 * the header in such a file is top_title t= ...
1110 * to prevent a double t=, remove it from top_title
1112 if ((charpt = strstr(top_title, " t= ")))
1119 gc = gmx_conect_generate(&top);
1123 gpbc = gmx_rmpbc_init(&top.idef, ePBC, top.atoms.nr);
1127 /* get frame number index */
1129 if (opt2bSet("-fr", NFILE, fnm))
1131 printf("Select groups of frame number indices:\n");
1132 rd_index(opt2fn("-fr", NFILE, fnm), 1, &nrfri, (atom_id **)&frindex, &frname);
1135 for (i = 0; i < nrfri; i++)
1137 fprintf(debug, "frindex[%4d]=%4d\n", i, frindex[i]);
1142 /* get index groups etc. */
1145 printf("Select group for %s fit\n",
1146 bFit ? "least squares" : "translational");
1147 get_index(atoms, ftp2fn_null(efNDX, NFILE, fnm),
1148 1, &ifit, &ind_fit, &gn_fit);
1154 gmx_fatal(FARGS, "Need at least 2 atoms to fit!\n");
1158 fprintf(stderr, "WARNING: fitting with only 2 atoms is not unique\n");
1164 printf("Select group for clustering\n");
1165 get_index(atoms, ftp2fn_null(efNDX, NFILE, fnm),
1166 1, &ifit, &ind_fit, &gn_fit);
1173 printf("Select group for centering\n");
1174 get_index(atoms, ftp2fn_null(efNDX, NFILE, fnm),
1175 1, &ncent, &cindex, &grpnm);
1177 printf("Select group for output\n");
1178 get_index(atoms, ftp2fn_null(efNDX, NFILE, fnm),
1179 1, &nout, &index, &grpnm);
1183 /* no index file, so read natoms from TRX */
1184 if (!read_first_frame(oenv, &trxin, in_file, &fr, TRX_DONT_SKIP))
1186 gmx_fatal(FARGS, "Could not read a frame from %s", in_file);
1191 snew(index, natoms);
1192 for (i = 0; i < natoms; i++)
1206 snew(w_rls, atoms->nr);
1207 for (i = 0; (i < ifit); i++)
1209 w_rls[ind_fit[i]] = atoms->atom[ind_fit[i]].m;
1212 /* Restore reference structure and set to origin,
1213 store original location (to put structure back) */
1216 gmx_rmpbc(gpbc, top.atoms.nr, top_box, xp);
1218 copy_rvec(xp[index[0]], x_shift);
1219 reset_x_ndim(nfitdim, ifit, ind_fit, atoms->nr, NULL, xp, w_rls);
1220 rvec_dec(x_shift, xp[index[0]]);
1224 clear_rvec(x_shift);
1227 if (bDropUnder || bDropOver)
1229 /* Read the .xvg file with the drop values */
1230 fprintf(stderr, "\nReading drop file ...");
1231 ndrop = read_xvg(opt2fn("-drop", NFILE, fnm), &dropval, &ncol);
1232 fprintf(stderr, " %d time points\n", ndrop);
1233 if (ndrop == 0 || ncol < 2)
1235 gmx_fatal(FARGS, "Found no data points in %s",
1236 opt2fn("-drop", NFILE, fnm));
1242 /* Make atoms struct for output in GRO or PDB files */
1243 if ((ftp == efGRO) || ((ftp == efG96) && bTPS) || (ftp == efPDB))
1245 /* get memory for stuff to go in .pdb file, and initialize
1246 * the pdbinfo structure part if the input has it.
1248 init_t_atoms(&useatoms, atoms->nr, (atoms->pdbinfo != NULL));
1249 sfree(useatoms.resinfo);
1250 useatoms.resinfo = atoms->resinfo;
1251 for (i = 0; (i < nout); i++)
1253 useatoms.atomname[i] = atoms->atomname[index[i]];
1254 useatoms.atom[i] = atoms->atom[index[i]];
1255 if (atoms->pdbinfo != NULL)
1257 useatoms.pdbinfo[i] = atoms->pdbinfo[index[i]];
1259 useatoms.nres = max(useatoms.nres, useatoms.atom[i].resind+1);
1263 /* select what to read */
1274 flags = flags | TRX_READ_V;
1278 flags = flags | TRX_READ_F;
1281 /* open trx file for reading */
1282 bHaveFirstFrame = read_first_frame(oenv, &trxin, in_file, &fr, flags);
1285 fprintf(stderr, "\nPrecision of %s is %g (nm)\n", in_file, 1/fr.prec);
1289 if (bSetPrec || !fr.bPrec)
1291 fprintf(stderr, "\nSetting output precision to %g (nm)\n", 1/prec);
1295 fprintf(stderr, "Using output precision of %g (nm)\n", 1/prec);
1299 if (bHaveFirstFrame)
1301 set_trxframe_ePBC(&fr, ePBC);
1307 tshift = tzero-fr.time;
1317 /* check if index is meaningful */
1318 for (i = 0; i < nout; i++)
1320 if (index[i] >= natoms)
1323 "Index[%d] %d is larger than the number of atoms in the\n"
1324 "trajectory file (%d). There is a mismatch in the contents\n"
1325 "of your -f, -s and/or -n files.", i, index[i]+1, natoms);
1327 bCopy = bCopy || (i != index[i]);
1331 /* open output for writing */
1332 strcpy(filemode, "w");
1336 trjtools_gmx_prepare_tng_writing(out_file,
1349 if (!bSplit && !bSubTraj)
1351 trxout = open_trx(out_file, filemode);
1357 if (( !bSeparate && !bSplit ) && !bSubTraj)
1359 out = gmx_ffopen(out_file, filemode);
1363 gmx_incons("Illegal output file format");
1379 /* Start the big loop over frames */
1386 /* Main loop over frames */
1397 /*if (frame >= clust->clust->nra)
1398 gmx_fatal(FARGS,"There are more frames in the trajectory than in the cluster index file\n");*/
1399 if (frame > clust->maxframe)
1405 my_clust = clust->inv_clust[frame];
1407 if ((my_clust < 0) || (my_clust >= clust->clust->nr) ||
1408 (my_clust == NO_ATID))
1416 /* generate new box */
1417 if (fr.bBox == FALSE)
1421 for (m = 0; m < DIM; m++)
1425 fr.box[m][m] = newbox[m];
1429 if (fr.bBox == FALSE)
1431 gmx_fatal(FARGS, "Cannot preserve a box that does not exist.\n");
1439 for (i = 0; i < natoms; i++)
1441 rvec_inc(fr.x[i], trans);
1447 /* determine timestep */
1460 /* This is not very elegant, as one can not dump a frame after
1461 * a timestep with is more than twice as small as the first one. */
1462 bDumpFrame = (fr.time > tdump-0.5*dt) && (fr.time <= tdump+0.5*dt);
1469 /* determine if an atom jumped across the box and reset it if so */
1470 if (bNoJump && (bTPS || frame != 0))
1472 for (d = 0; d < DIM; d++)
1474 hbox[d] = 0.5*fr.box[d][d];
1476 for (i = 0; i < natoms; i++)
1480 rvec_dec(fr.x[i], x_shift);
1482 for (m = DIM-1; m >= 0; m--)
1486 while (fr.x[i][m]-xp[i][m] <= -hbox[m])
1488 for (d = 0; d <= m; d++)
1490 fr.x[i][d] += fr.box[m][d];
1493 while (fr.x[i][m]-xp[i][m] > hbox[m])
1495 for (d = 0; d <= m; d++)
1497 fr.x[i][d] -= fr.box[m][d];
1506 calc_pbc_cluster(ecenter, ifit, &top, ePBC, fr.x, ind_fit, fr.box);
1511 /* Now modify the coords according to the flags,
1512 for normal fit, this is only done for output frames */
1515 gmx_rmpbc_trxfr(gpbc, &fr);
1518 reset_x_ndim(nfitdim, ifit, ind_fit, natoms, NULL, fr.x, w_rls);
1519 do_fit(natoms, w_rls, xp, fr.x);
1522 /* store this set of coordinates for future use */
1523 if (bPFit || bNoJump)
1529 for (i = 0; (i < natoms); i++)
1531 copy_rvec(fr.x[i], xp[i]);
1532 rvec_inc(fr.x[i], x_shift);
1538 /* see if we have a frame from the frame index group */
1539 for (i = 0; i < nrfri && !bDumpFrame; i++)
1541 bDumpFrame = frame == frindex[i];
1544 if (debug && bDumpFrame)
1546 fprintf(debug, "dumping %d\n", frame);
1550 ( ( !bTDump && !frindex && frame % skip_nr == 0 ) || bDumpFrame );
1552 if (bWriteFrame && (bDropUnder || bDropOver))
1554 while (dropval[0][drop1] < fr.time && drop1+1 < ndrop)
1559 if (fabs(dropval[0][drop0] - fr.time)
1560 < fabs(dropval[0][drop1] - fr.time))
1568 if ((bDropUnder && dropval[1][dropuse] < dropunder) ||
1569 (bDropOver && dropval[1][dropuse] > dropover))
1571 bWriteFrame = FALSE;
1577 /* We should avoid modifying the input frame,
1578 * but since here we don't have the output frame yet,
1579 * we introduce a temporary output frame time variable.
1583 frout_time = fr.time;
1588 frout_time = tzero + frame*timestep;
1593 frout_time += tshift;
1598 fprintf(stderr, "\nDumping frame at t= %g %s\n",
1599 output_env_conv_time(oenv, frout_time), output_env_get_time_unit(oenv));
1602 /* check for writing at each delta_t */
1603 bDoIt = (delta_t == 0);
1608 bDoIt = bRmod(frout_time, tzero, delta_t);
1612 /* round() is not C89 compatible, so we do this: */
1613 bDoIt = bRmod(floor(frout_time+0.5), floor(tzero+0.5),
1614 floor(delta_t+0.5));
1618 if (bDoIt || bTDump)
1620 /* print sometimes */
1621 if ( ((outframe % SKIP) == 0) || (outframe < SKIP) )
1623 fprintf(stderr, " -> frame %6d time %8.3f \r",
1624 outframe, output_env_conv_time(oenv, frout_time));
1629 /* Now modify the coords according to the flags,
1630 for PFit we did this already! */
1634 gmx_rmpbc_trxfr(gpbc, &fr);
1639 reset_x_ndim(nfitdim, ifit, ind_fit, natoms, NULL, fr.x, w_rls);
1642 do_fit_ndim(nfitdim, natoms, w_rls, xp, fr.x);
1646 for (i = 0; i < natoms; i++)
1648 rvec_inc(fr.x[i], x_shift);
1655 center_x(ecenter, fr.x, fr.box, natoms, ncent, cindex);
1661 switch (unitcell_enum)
1664 put_atoms_in_box(ePBC, fr.box, natoms, fr.x);
1667 put_atoms_in_triclinic_unitcell(ecenter, fr.box, natoms, fr.x);
1670 warn = put_atoms_in_compact_unitcell(ePBC, ecenter, fr.box,
1672 if (warn && !bWarnCompact)
1674 fprintf(stderr, "\n%s\n", warn);
1675 bWarnCompact = TRUE;
1682 put_residue_com_in_box(unitcell_enum, ecenter,
1683 natoms, atoms->atom, ePBC, fr.box, fr.x);
1687 put_molecule_com_in_box(unitcell_enum, ecenter,
1689 natoms, atoms->atom, ePBC, fr.box, fr.x);
1691 /* Copy the input trxframe struct to the output trxframe struct */
1693 frout.time = frout_time;
1694 frout.bV = (frout.bV && bVels);
1695 frout.bF = (frout.bF && bForce);
1696 frout.natoms = nout;
1697 if (bNeedPrec && (bSetPrec || !fr.bPrec))
1713 for (i = 0; i < nout; i++)
1715 copy_rvec(fr.x[index[i]], frout.x[i]);
1718 copy_rvec(fr.v[index[i]], frout.v[i]);
1722 copy_rvec(fr.f[index[i]], frout.f[i]);
1727 if (opt2parg_bSet("-shift", NPA, pa))
1729 for (i = 0; i < nout; i++)
1731 for (d = 0; d < DIM; d++)
1733 frout.x[i][d] += outframe*shift[d];
1740 bSplitHere = bSplit && bRmod(frout.time, tzero, split_t);
1744 /* round() is not C89 compatible, so we do this: */
1745 bSplitHere = bSplit && bRmod(floor(frout.time+0.5),
1747 floor(split_t+0.5));
1749 if (bSeparate || bSplitHere)
1751 mk_filenm(outf_base, ftp2ext(ftp), nzero, file_nr, out_file2);
1757 write_tng_frame(trxout, &frout);
1758 // TODO when trjconv behaves better: work how to read and write lambda
1768 trxout = open_trx(out_file2, filemode);
1775 if (clust_status_id[my_clust] == -1)
1777 sprintf(buf, "%s.%s", clust->grpname[my_clust], ftp2ext(ftp));
1778 clust_status[my_clust] = open_trx(buf, "w");
1779 clust_status_id[my_clust] = 1;
1782 else if (clust_status_id[my_clust] == -2)
1784 gmx_fatal(FARGS, "File %s.xtc should still be open (%d open .xtc files)\n" "in order to write frame %d. my_clust = %d",
1785 clust->grpname[my_clust], ntrxopen, frame,
1788 write_trxframe(clust_status[my_clust], &frout, gc);
1789 nfwritten[my_clust]++;
1790 if (nfwritten[my_clust] ==
1791 (clust->clust->index[my_clust+1]-
1792 clust->clust->index[my_clust]))
1794 close_trx(clust_status[my_clust]);
1795 clust_status[my_clust] = NULL;
1796 clust_status_id[my_clust] = -2;
1800 gmx_fatal(FARGS, "Less than zero open .xtc files!");
1807 write_trxframe(trxout, &frout, gc);
1813 sprintf(title, "Generated by trjconv : %s t= %9.5f",
1814 top_title, frout.time);
1815 if (bSeparate || bSplitHere)
1817 out = gmx_ffopen(out_file2, "w");
1822 write_hconf_p(out, title, &useatoms, prec2ndec(frout.prec),
1823 frout.x, frout.bV ? frout.v : NULL, frout.box);
1826 fprintf(out, "REMARK GENERATED BY TRJCONV\n");
1827 sprintf(title, "%s t= %9.5f", top_title, frout.time);
1828 /* if reading from pdb, we want to keep the original
1829 model numbering else we write the output frame
1830 number plus one, because model 0 is not allowed in pdb */
1831 if (ftpin == efPDB && fr.bStep && fr.step > model_nr)
1839 write_pdbfile(out, title, &useatoms, frout.x,
1840 frout.ePBC, frout.box, ' ', model_nr, gc, TRUE);
1843 frout.title = title;
1844 if (bSeparate || bTDump)
1846 frout.bTitle = TRUE;
1849 frout.bAtoms = TRUE;
1851 frout.atoms = &useatoms;
1852 frout.bStep = FALSE;
1853 frout.bTime = FALSE;
1857 frout.bTitle = (outframe == 0);
1858 frout.bAtoms = FALSE;
1862 write_g96_conf(out, &frout, -1, NULL);
1864 if (bSeparate || bSplitHere)
1871 gmx_fatal(FARGS, "DHE, ftp=%d\n", ftp);
1873 if (bSeparate || bSplitHere)
1878 /* execute command */
1882 sprintf(c, "%s %d", exec_command, file_nr-1);
1883 /*fprintf(stderr,"Executing '%s'\n",c);*/
1886 gmx_fatal(FARGS, "Error executing command: %s", c);
1893 bHaveNextFrame = read_next_frame(oenv, trxin, &fr);
1895 while (!(bTDump && bDumpFrame) && bHaveNextFrame);
1898 if (!bHaveFirstFrame || (bTDump && !bDumpFrame))
1900 fprintf(stderr, "\nWARNING no output, "
1901 "last frame read at t=%g\n", fr.time);
1903 fprintf(stderr, "\n");
1910 gmx_rmpbc_done(gpbc);
1917 else if (out != NULL)
1923 for (i = 0; (i < clust->clust->nr); i++)
1925 if (clust_status_id[i] >= 0)
1927 close_trx(clust_status[i]);
1935 do_view(oenv, out_file, NULL);