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48 #include "gromacs/fileio/gmxfio.h"
49 #include "gromacs/fileio/tpxio.h"
50 #include "gromacs/fileio/trxio.h"
51 #include "gromacs/fileio/trnio.h"
52 #include "gromacs/fileio/tngio_for_tools.h"
53 #include "gromacs/utility/futil.h"
54 #include "gromacs/fileio/pdbio.h"
55 #include "gromacs/fileio/confio.h"
58 #include "gromacs/math/vec.h"
59 #include "gromacs/fileio/xtcio.h"
63 #include "gromacs/commandline/pargs.h"
64 #include "gromacs/fileio/xvgr.h"
65 #include "gromacs/math/do_fit.h"
66 #include "gromacs/pbcutil/pbc.h"
67 #include "gromacs/pbcutil/rmpbc.h"
68 #include "gromacs/topology/topology.h"
69 #include "gromacs/utility/fatalerror.h"
70 #include "gromacs/utility/smalloc.h"
77 euSel, euRect, euTric, euCompact, euNR
81 static void calc_pbc_cluster(int ecenter, int nrefat, t_topology *top, int ePBC,
82 rvec x[], atom_id index[], matrix box)
84 int m, i, j, j0, j1, jj, ai, aj;
87 rvec dx, xtest, box_center;
88 int nmol, imol_center;
90 gmx_bool *bMol, *bTmp;
91 rvec *m_com, *m_shift;
99 calc_box_center(ecenter, box, box_center);
101 /* Initiate the pbc structure */
102 memset(&pbc, 0, sizeof(pbc));
103 set_pbc(&pbc, ePBC, box);
105 /* Convert atom index to molecular */
107 molind = top->mols.index;
113 snew(bTmp, top->atoms.nr);
115 for (i = 0; (i < nrefat); i++)
117 /* Mark all molecules in the index */
120 /* Binary search assuming the molecules are sorted */
125 if (ai < molind[j0+1])
129 else if (ai >= molind[j1])
136 if (ai < molind[jj+1])
148 /* Double check whether all atoms in all molecules that are marked are part
149 * of the cluster. Simultaneously compute the center of geometry.
151 min_dist2 = 10*sqr(trace(box));
154 for (i = 0; i < nmol; i++)
156 for (j = molind[i]; j < molind[i+1]; j++)
158 if (bMol[i] && !bTmp[j])
160 gmx_fatal(FARGS, "Molecule %d marked for clustering but not atom %d in it - check your index!", i+1, j+1);
162 else if (!bMol[i] && bTmp[j])
164 gmx_fatal(FARGS, "Atom %d marked for clustering but not molecule %d - this is an internal error...", j+1, i+1);
168 /* Make molecule whole, move 2nd and higher atom to same periodicity as 1st atom in molecule */
171 pbc_dx(&pbc, x[j], x[j-1], dx);
172 rvec_add(x[j-1], dx, x[j]);
174 /* Compute center of geometry of molecule - m_com[i] was zeroed when we did snew() on it! */
175 rvec_inc(m_com[i], x[j]);
180 /* Normalize center of geometry */
181 fac = 1.0/(molind[i+1]-molind[i]);
182 for (m = 0; (m < DIM); m++)
186 /* Determine which molecule is closest to the center of the box */
187 pbc_dx(&pbc, box_center, m_com[i], dx);
188 tmp_r2 = iprod(dx, dx);
190 if (tmp_r2 < min_dist2)
195 cluster[ncluster++] = i;
202 fprintf(stderr, "No molecules selected in the cluster\n");
205 else if (imol_center == -1)
207 fprintf(stderr, "No central molecules could be found\n");
212 added[nadded++] = imol_center;
213 bMol[imol_center] = FALSE;
215 while (nadded < ncluster)
217 /* Find min distance between cluster molecules and those remaining to be added */
218 min_dist2 = 10*sqr(trace(box));
221 /* Loop over added mols */
222 for (i = 0; i < nadded; i++)
225 /* Loop over all mols */
226 for (j = 0; j < ncluster; j++)
229 /* check those remaining to be added */
232 pbc_dx(&pbc, m_com[aj], m_com[ai], dx);
233 tmp_r2 = iprod(dx, dx);
234 if (tmp_r2 < min_dist2)
244 /* Add the best molecule */
245 added[nadded++] = jmin;
247 /* Calculate the shift from the ai molecule */
248 pbc_dx(&pbc, m_com[jmin], m_com[imin], dx);
249 rvec_add(m_com[imin], dx, xtest);
250 rvec_sub(xtest, m_com[jmin], m_shift[jmin]);
251 rvec_inc(m_com[jmin], m_shift[jmin]);
253 for (j = molind[jmin]; j < molind[jmin+1]; j++)
255 rvec_inc(x[j], m_shift[jmin]);
257 fprintf(stdout, "\rClustering iteration %d of %d...", nadded, ncluster);
267 fprintf(stdout, "\n");
270 static void put_molecule_com_in_box(int unitcell_enum, int ecenter,
272 int natoms, t_atom atom[],
273 int ePBC, matrix box, rvec x[])
277 rvec com, new_com, shift, dx, box_center;
282 calc_box_center(ecenter, box, box_center);
283 set_pbc(&pbc, ePBC, box);
286 gmx_fatal(FARGS, "There are no molecule descriptions. I need a .tpr file for this pbc option.");
288 for (i = 0; (i < mols->nr); i++)
293 for (j = mols->index[i]; (j < mols->index[i+1] && j < natoms); j++)
296 for (d = 0; d < DIM; d++)
302 /* calculate final COM */
303 svmul(1.0/mtot, com, com);
305 /* check if COM is outside box */
306 copy_rvec(com, new_com);
307 switch (unitcell_enum)
310 put_atoms_in_box(ePBC, box, 1, &new_com);
313 put_atoms_in_triclinic_unitcell(ecenter, box, 1, &new_com);
316 put_atoms_in_compact_unitcell(ePBC, ecenter, box, 1, &new_com);
319 rvec_sub(new_com, com, shift);
320 if (norm2(shift) > 0)
324 fprintf(debug, "\nShifting position of molecule %d "
325 "by %8.3f %8.3f %8.3f\n", i+1,
326 shift[XX], shift[YY], shift[ZZ]);
328 for (j = mols->index[i]; (j < mols->index[i+1] && j < natoms); j++)
330 rvec_inc(x[j], shift);
336 static void put_residue_com_in_box(int unitcell_enum, int ecenter,
337 int natoms, t_atom atom[],
338 int ePBC, matrix box, rvec x[])
340 atom_id i, j, res_start, res_end, res_nat;
344 rvec box_center, com, new_com, shift;
346 calc_box_center(ecenter, box, box_center);
352 for (i = 0; i < natoms+1; i++)
354 if (i == natoms || (presnr != atom[i].resind && presnr != NOTSET))
356 /* calculate final COM */
358 res_nat = res_end - res_start;
359 svmul(1.0/mtot, com, com);
361 /* check if COM is outside box */
362 copy_rvec(com, new_com);
363 switch (unitcell_enum)
366 put_atoms_in_box(ePBC, box, 1, &new_com);
369 put_atoms_in_triclinic_unitcell(ecenter, box, 1, &new_com);
372 put_atoms_in_compact_unitcell(ePBC, ecenter, box, 1, &new_com);
375 rvec_sub(new_com, com, shift);
380 fprintf(debug, "\nShifting position of residue %d (atoms %u-%u) "
381 "by %g,%g,%g\n", atom[res_start].resind+1,
382 res_start+1, res_end+1, shift[XX], shift[YY], shift[ZZ]);
384 for (j = res_start; j < res_end; j++)
386 rvec_inc(x[j], shift);
392 /* remember start of new residue */
399 for (d = 0; d < DIM; d++)
405 presnr = atom[i].resind;
410 static void center_x(int ecenter, rvec x[], matrix box, int n, int nc, atom_id ci[])
413 rvec cmin, cmax, box_center, dx;
417 copy_rvec(x[ci[0]], cmin);
418 copy_rvec(x[ci[0]], cmax);
419 for (i = 0; i < nc; i++)
422 for (m = 0; m < DIM; m++)
424 if (x[ai][m] < cmin[m])
428 else if (x[ai][m] > cmax[m])
434 calc_box_center(ecenter, box, box_center);
435 for (m = 0; m < DIM; m++)
437 dx[m] = box_center[m]-(cmin[m]+cmax[m])*0.5;
440 for (i = 0; i < n; i++)
447 static void mk_filenm(char *base, const char *ext, int ndigit, int file_nr,
453 strcpy(out_file, base);
464 strncat(out_file, "00000000000", ndigit-nd);
466 sprintf(nbuf, "%d.", file_nr);
467 strcat(out_file, nbuf);
468 strcat(out_file, ext);
471 void check_trn(const char *fn)
473 if ((fn2ftp(fn) != efTRJ) && (fn2ftp(fn) != efTRR))
475 gmx_fatal(FARGS, "%s is not a trajectory file, exiting\n", fn);
479 #ifndef GMX_NATIVE_WINDOWS
480 void do_trunc(const char *fn, real t0)
493 gmx_fatal(FARGS, "You forgot to set the truncation time");
496 /* Check whether this is a .trj file */
499 in = open_trn(fn, "r");
500 fp = gmx_fio_getfp(in);
503 fprintf(stderr, "Sorry, can not trunc %s, truncation of this filetype is not supported\n", fn);
509 fpos = gmx_fio_ftell(in);
511 while (!bStop && fread_trnheader(in, &sh, &bOK))
513 fread_htrn(in, &sh, NULL, NULL, NULL, NULL);
514 fpos = gmx_ftell(fp);
518 gmx_fseek(fp, fpos, SEEK_SET);
524 fprintf(stderr, "Do you REALLY want to truncate this trajectory (%s) at:\n"
525 "frame %d, time %g, bytes %ld ??? (type YES if so)\n",
526 fn, j, t, (long int)fpos);
527 if (1 != scanf("%s", yesno))
529 gmx_fatal(FARGS, "Error reading user input");
531 if (strcmp(yesno, "YES") == 0)
533 fprintf(stderr, "Once again, I'm gonna DO this...\n");
535 if (0 != truncate(fn, fpos))
537 gmx_fatal(FARGS, "Error truncating file %s", fn);
542 fprintf(stderr, "Ok, I'll forget about it\n");
547 fprintf(stderr, "Already at end of file (t=%g)...\n", t);
554 /*! \brief Read a full molecular topology if useful and available.
556 * If the input trajectory file is not in TNG format, and the output
557 * file is in TNG format, then we want to try to read a full topology
558 * (if available), so that we can write molecule information to the
559 * output file. The full topology provides better molecule information
560 * than is available from the normal t_topology data used by GROMACS
563 * Also, the t_topology is only read under (different) particular
564 * conditions. If both apply, then a .tpr file might be read
565 * twice. Trying to fix this redundancy while trjconv is still an
566 * all-purpose tool does not seem worthwhile.
568 * Because of the way gmx_prepare_tng_writing is implemented, the case
569 * where the input TNG file has no molecule information will never
570 * lead to an output TNG file having molecule information. Since
571 * molecule information will generally be present if the input TNG
572 * file was written by a GROMACS tool, this seems like reasonable
574 static gmx_mtop_t *read_mtop_for_tng(const char *tps_file,
575 const char *input_file,
576 const char *output_file)
578 gmx_mtop_t *mtop = NULL;
580 if (fn2bTPX(tps_file) &&
581 efTNG != fn2ftp(input_file) &&
582 efTNG == fn2ftp(output_file))
584 int temp_natoms = -1;
586 read_tpx(tps_file, NULL, NULL, &temp_natoms,
587 NULL, NULL, NULL, mtop);
593 int gmx_trjconv(int argc, char *argv[])
595 const char *desc[] = {
596 "[THISMODULE] can convert trajectory files in many ways:[BR]",
597 "* from one format to another[BR]",
598 "* select a subset of atoms[BR]",
599 "* change the periodicity representation[BR]",
600 "* keep multimeric molecules together[BR]",
601 "* center atoms in the box[BR]",
602 "* fit atoms to reference structure[BR]",
603 "* reduce the number of frames[BR]",
604 "* change the timestamps of the frames ",
605 "([TT]-t0[tt] and [TT]-timestep[tt])[BR]",
606 "* cut the trajectory in small subtrajectories according",
607 "to information in an index file. This allows subsequent analysis of",
608 "the subtrajectories that could, for example, be the result of a",
609 "cluster analysis. Use option [TT]-sub[tt].",
610 "This assumes that the entries in the index file are frame numbers and",
611 "dumps each group in the index file to a separate trajectory file.[BR]",
612 "* select frames within a certain range of a quantity given",
613 "in an [TT].xvg[tt] file.[PAR]",
615 "[gmx-trjcat] is better suited for concatenating multiple trajectory files.",
618 "The following formats are supported for input and output:",
619 "[TT].xtc[tt], [TT].trr[tt], [TT].trj[tt], [TT].gro[tt], [TT].g96[tt]",
621 "The file formats are detected from the file extension.",
622 "The precision of [TT].xtc[tt] and [TT].gro[tt] output is taken from the",
623 "input file for [TT].xtc[tt], [TT].gro[tt] and [TT].pdb[tt],",
624 "and from the [TT]-ndec[tt] option for other input formats. The precision",
625 "is always taken from [TT]-ndec[tt], when this option is set.",
626 "All other formats have fixed precision. [TT].trr[tt] and [TT].trj[tt]",
627 "output can be single or double precision, depending on the precision",
628 "of the [THISMODULE] binary.",
629 "Note that velocities are only supported in",
630 "[TT].trr[tt], [TT].trj[tt], [TT].gro[tt] and [TT].g96[tt] files.[PAR]",
632 "Option [TT]-sep[tt] can be used to write every frame to a separate",
633 "[TT].gro, .g96[tt] or [TT].pdb[tt] file. By default, all frames all written to one file.",
634 "[TT].pdb[tt] files with all frames concatenated can be viewed with",
635 "[TT]rasmol -nmrpdb[tt].[PAR]",
637 "It is possible to select part of your trajectory and write it out",
638 "to a new trajectory file in order to save disk space, e.g. for leaving",
639 "out the water from a trajectory of a protein in water.",
640 "[BB]ALWAYS[bb] put the original trajectory on tape!",
641 "We recommend to use the portable [TT].xtc[tt] format for your analysis",
642 "to save disk space and to have portable files.[PAR]",
644 "There are two options for fitting the trajectory to a reference",
645 "either for essential dynamics analysis, etc.",
646 "The first option is just plain fitting to a reference structure",
647 "in the structure file. The second option is a progressive fit",
648 "in which the first timeframe is fitted to the reference structure ",
649 "in the structure file to obtain and each subsequent timeframe is ",
650 "fitted to the previously fitted structure. This way a continuous",
651 "trajectory is generated, which might not be the case when using the",
652 "regular fit method, e.g. when your protein undergoes large",
653 "conformational transitions.[PAR]",
655 "Option [TT]-pbc[tt] sets the type of periodic boundary condition",
657 "[TT]* mol[tt] puts the center of mass of molecules in the box,",
658 "and requires a run input file to be supplied with [TT]-s[tt].[BR]",
659 "[TT]* res[tt] puts the center of mass of residues in the box.[BR]",
660 "[TT]* atom[tt] puts all the atoms in the box.[BR]",
661 "[TT]* nojump[tt] checks if atoms jump across the box and then puts",
662 "them back. This has the effect that all molecules",
663 "will remain whole (provided they were whole in the initial",
664 "conformation). [BB]Note[bb] that this ensures a continuous trajectory but",
665 "molecules may diffuse out of the box. The starting configuration",
666 "for this procedure is taken from the structure file, if one is",
667 "supplied, otherwise it is the first frame.[BR]",
668 "[TT]* cluster[tt] clusters all the atoms in the selected index",
669 "such that they are all closest to the center of mass of the cluster,",
670 "which is iteratively updated. [BB]Note[bb] that this will only give meaningful",
671 "results if you in fact have a cluster. Luckily that can be checked",
672 "afterwards using a trajectory viewer. Note also that if your molecules",
673 "are broken this will not work either.[BR]",
674 "The separate option [TT]-clustercenter[tt] can be used to specify an",
675 "approximate center for the cluster. This is useful e.g. if you have",
676 "two big vesicles, and you want to maintain their relative positions.[BR]",
677 "[TT]* whole[tt] only makes broken molecules whole.[PAR]",
679 "Option [TT]-ur[tt] sets the unit cell representation for options",
680 "[TT]mol[tt], [TT]res[tt] and [TT]atom[tt] of [TT]-pbc[tt].",
681 "All three options give different results for triclinic boxes and",
682 "identical results for rectangular boxes.",
683 "[TT]rect[tt] is the ordinary brick shape.",
684 "[TT]tric[tt] is the triclinic unit cell.",
685 "[TT]compact[tt] puts all atoms at the closest distance from the center",
686 "of the box. This can be useful for visualizing e.g. truncated octahedra",
687 "or rhombic dodecahedra. The center for options [TT]tric[tt] and [TT]compact[tt]",
688 "is [TT]tric[tt] (see below), unless the option [TT]-boxcenter[tt]",
689 "is set differently.[PAR]",
691 "Option [TT]-center[tt] centers the system in the box. The user can",
692 "select the group which is used to determine the geometrical center.",
693 "Option [TT]-boxcenter[tt] sets the location of the center of the box",
694 "for options [TT]-pbc[tt] and [TT]-center[tt]. The center options are:",
695 "[TT]tric[tt]: half of the sum of the box vectors,",
696 "[TT]rect[tt]: half of the box diagonal,",
697 "[TT]zero[tt]: zero.",
698 "Use option [TT]-pbc mol[tt] in addition to [TT]-center[tt] when you",
699 "want all molecules in the box after the centering.[PAR]",
701 "Option [TT]-box[tt] sets the size of the new box. If you want to"
702 "modify only some of the dimensions, e.g. when reading from a trajectory,"
703 "you can use -1 for those dimensions that should stay the same"
705 "It is not always possible to use combinations of [TT]-pbc[tt],",
706 "[TT]-fit[tt], [TT]-ur[tt] and [TT]-center[tt] to do exactly what",
707 "you want in one call to [THISMODULE]. Consider using multiple",
708 "calls, and check out the GROMACS website for suggestions.[PAR]",
710 "With [TT]-dt[tt], it is possible to reduce the number of ",
711 "frames in the output. This option relies on the accuracy of the times",
712 "in your input trajectory, so if these are inaccurate use the",
713 "[TT]-timestep[tt] option to modify the time (this can be done",
714 "simultaneously). For making smooth movies, the program [gmx-filter]",
715 "can reduce the number of frames while using low-pass frequency",
716 "filtering, this reduces aliasing of high frequency motions.[PAR]",
718 "Using [TT]-trunc[tt] [THISMODULE] can truncate [TT].trj[tt] in place, i.e.",
719 "without copying the file. This is useful when a run has crashed",
720 "during disk I/O (i.e. full disk), or when two contiguous",
721 "trajectories must be concatenated without having double frames.[PAR]",
723 "Option [TT]-dump[tt] can be used to extract a frame at or near",
724 "one specific time from your trajectory.[PAR]",
726 "Option [TT]-drop[tt] reads an [TT].xvg[tt] file with times and values.",
727 "When options [TT]-dropunder[tt] and/or [TT]-dropover[tt] are set,",
728 "frames with a value below and above the value of the respective options",
729 "will not be written."
745 const char *pbc_opt[epNR + 1] =
747 NULL, "none", "mol", "res", "atom", "nojump", "cluster", "whole",
752 const char *unitcell_opt[euNR+1] =
753 { NULL, "rect", "tric", "compact", NULL };
757 ecSel, ecTric, ecRect, ecZero, ecNR
759 const char *center_opt[ecNR+1] =
760 { NULL, "tric", "rect", "zero", NULL };
766 efSel, efNone, efFit, efFitXY, efReset, efResetXY, efPFit, efNR
768 const char *fit[efNR + 1] =
770 NULL, "none", "rot+trans", "rotxy+transxy", "translation", "transxy",
774 static gmx_bool bSeparate = FALSE, bVels = TRUE, bForce = FALSE, bCONECT = FALSE;
775 static gmx_bool bCenter = FALSE;
776 static int skip_nr = 1, ndec = 3, nzero = 0;
777 static real tzero = 0, delta_t = 0, timestep = 0, ttrunc = -1, tdump = -1, split_t = 0;
778 static rvec newbox = {0, 0, 0}, shift = {0, 0, 0}, trans = {0, 0, 0};
779 static char *exec_command = NULL;
780 static real dropunder = 0, dropover = 0;
781 static gmx_bool bRound = FALSE;
786 { "-skip", FALSE, etINT,
787 { &skip_nr }, "Only write every nr-th frame" },
788 { "-dt", FALSE, etTIME,
790 "Only write frame when t MOD dt = first time (%t)" },
791 { "-round", FALSE, etBOOL,
792 { &bRound }, "Round measurements to nearest picosecond"},
793 { "-dump", FALSE, etTIME,
794 { &tdump }, "Dump frame nearest specified time (%t)" },
795 { "-t0", FALSE, etTIME,
797 "Starting time (%t) (default: don't change)" },
798 { "-timestep", FALSE, etTIME,
800 "Change time step between input frames (%t)" },
801 { "-pbc", FALSE, etENUM,
803 "PBC treatment (see help text for full description)" },
804 { "-ur", FALSE, etENUM,
805 { unitcell_opt }, "Unit-cell representation" },
806 { "-center", FALSE, etBOOL,
807 { &bCenter }, "Center atoms in box" },
808 { "-boxcenter", FALSE, etENUM,
809 { center_opt }, "Center for -pbc and -center" },
810 { "-box", FALSE, etRVEC,
812 "Size for new cubic box (default: read from input)" },
813 { "-trans", FALSE, etRVEC,
815 "All coordinates will be translated by trans. This "
816 "can advantageously be combined with -pbc mol -ur "
818 { "-shift", FALSE, etRVEC,
820 "All coordinates will be shifted by framenr*shift" },
821 { "-fit", FALSE, etENUM,
823 "Fit molecule to ref structure in the structure file" },
824 { "-ndec", FALSE, etINT,
826 "Precision for .xtc and .gro writing in number of "
828 { "-vel", FALSE, etBOOL,
829 { &bVels }, "Read and write velocities if possible" },
830 { "-force", FALSE, etBOOL,
831 { &bForce }, "Read and write forces if possible" },
832 #ifndef GMX_NATIVE_WINDOWS
833 { "-trunc", FALSE, etTIME,
835 "Truncate input trajectory file after this time (%t)" },
837 { "-exec", FALSE, etSTR,
839 "Execute command for every output frame with the "
840 "frame number as argument" },
841 { "-split", FALSE, etTIME,
843 "Start writing new file when t MOD split = first "
845 { "-sep", FALSE, etBOOL,
847 "Write each frame to a separate .gro, .g96 or .pdb "
849 { "-nzero", FALSE, etINT,
851 "If the -sep flag is set, use these many digits "
852 "for the file numbers and prepend zeros as needed" },
853 { "-dropunder", FALSE, etREAL,
854 { &dropunder }, "Drop all frames below this value" },
855 { "-dropover", FALSE, etREAL,
856 { &dropover }, "Drop all frames above this value" },
857 { "-conect", FALSE, etBOOL,
859 "Add conect records when writing [TT].pdb[tt] files. Useful "
860 "for visualization of non-standard molecules, e.g. "
861 "coarse grained ones" }
863 #define NPA asize(pa)
866 t_trxstatus *trxout = NULL;
868 int ftp, ftpin = 0, file_nr;
869 t_trxframe fr, frout;
871 rvec *xmem = NULL, *vmem = NULL, *fmem = NULL;
872 rvec *xp = NULL, x_shift, hbox, box_center, dx;
873 real xtcpr, lambda, *w_rls = NULL;
874 int m, i, d, frame, outframe, natoms, nout, ncent, nre, newstep = 0, model_nr;
877 gmx_mtop_t *mtop = NULL;
878 gmx_conect gc = NULL;
880 t_atoms *atoms = NULL, useatoms;
882 atom_id *index, *cindex;
886 int ifit, irms, my_clust = -1;
887 atom_id *ind_fit, *ind_rms;
888 char *gn_fit, *gn_rms;
889 t_cluster_ndx *clust = NULL;
890 t_trxstatus **clust_status = NULL;
891 int *clust_status_id = NULL;
893 int *nfwritten = NULL;
894 int ndrop = 0, ncol, drop0 = 0, drop1 = 0, dropuse = 0;
896 real tshift = 0, t0 = -1, dt = 0.001, prec;
897 gmx_bool bFit, bFitXY, bPFit, bReset;
899 gmx_rmpbc_t gpbc = NULL;
900 gmx_bool bRmPBC, bPBCWhole, bPBCcomRes, bPBCcomMol, bPBCcomAtom, bPBC, bNoJump, bCluster;
901 gmx_bool bCopy, bDoIt, bIndex, bTDump, bSetTime, bTPS = FALSE, bDTset = FALSE;
902 gmx_bool bExec, bTimeStep = FALSE, bDumpFrame = FALSE, bSetPrec, bNeedPrec;
903 gmx_bool bHaveFirstFrame, bHaveNextFrame, bSetBox, bSetUR, bSplit = FALSE;
904 gmx_bool bSubTraj = FALSE, bDropUnder = FALSE, bDropOver = FALSE, bTrans = FALSE;
905 gmx_bool bWriteFrame, bSplitHere;
906 const char *top_file, *in_file, *out_file = NULL;
907 char out_file2[256], *charpt;
908 char *outf_base = NULL;
909 const char *outf_ext = NULL;
910 char top_title[256], title[256], command[256], filemode[5];
912 gmx_bool bWarnCompact = FALSE;
917 { efTRX, "-f", NULL, ffREAD },
918 { efTRO, "-o", NULL, ffWRITE },
919 { efTPS, NULL, NULL, ffOPTRD },
920 { efNDX, NULL, NULL, ffOPTRD },
921 { efNDX, "-fr", "frames", ffOPTRD },
922 { efNDX, "-sub", "cluster", ffOPTRD },
923 { efXVG, "-drop", "drop", ffOPTRD }
925 #define NFILE asize(fnm)
927 if (!parse_common_args(&argc, argv,
928 PCA_CAN_BEGIN | PCA_CAN_END | PCA_CAN_VIEW |
929 PCA_TIME_UNIT | PCA_BE_NICE,
930 NFILE, fnm, NPA, pa, asize(desc), desc,
936 top_file = ftp2fn(efTPS, NFILE, fnm);
939 /* Check command line */
940 in_file = opt2fn("-f", NFILE, fnm);
944 #ifndef GMX_NATIVE_WINDOWS
945 do_trunc(in_file, ttrunc);
950 /* mark active cmdline options */
951 bSetBox = opt2parg_bSet("-box", NPA, pa);
952 bSetTime = opt2parg_bSet("-t0", NPA, pa);
953 bSetPrec = opt2parg_bSet("-ndec", NPA, pa);
954 bSetUR = opt2parg_bSet("-ur", NPA, pa);
955 bExec = opt2parg_bSet("-exec", NPA, pa);
956 bTimeStep = opt2parg_bSet("-timestep", NPA, pa);
957 bTDump = opt2parg_bSet("-dump", NPA, pa);
958 bDropUnder = opt2parg_bSet("-dropunder", NPA, pa);
959 bDropOver = opt2parg_bSet("-dropover", NPA, pa);
960 bTrans = opt2parg_bSet("-trans", NPA, pa);
961 bSplit = (split_t != 0);
963 /* parse enum options */
964 fit_enum = nenum(fit);
965 bFit = (fit_enum == efFit || fit_enum == efFitXY);
966 bFitXY = fit_enum == efFitXY;
967 bReset = (fit_enum == efReset || fit_enum == efResetXY);
968 bPFit = fit_enum == efPFit;
969 pbc_enum = nenum(pbc_opt);
970 bPBCWhole = pbc_enum == epWhole;
971 bPBCcomRes = pbc_enum == epComRes;
972 bPBCcomMol = pbc_enum == epComMol;
973 bPBCcomAtom = pbc_enum == epComAtom;
974 bNoJump = pbc_enum == epNojump;
975 bCluster = pbc_enum == epCluster;
976 bPBC = pbc_enum != epNone;
977 unitcell_enum = nenum(unitcell_opt);
978 ecenter = nenum(center_opt) - ecTric;
980 /* set and check option dependencies */
983 bFit = TRUE; /* for pfit, fit *must* be set */
987 bReset = TRUE; /* for fit, reset *must* be set */
992 nfitdim = (fit_enum == efFitXY || fit_enum == efResetXY) ? 2 : 3;
994 bRmPBC = bFit || bPBCWhole || bPBCcomRes || bPBCcomMol;
998 if (!(bPBCcomRes || bPBCcomMol || bPBCcomAtom))
1001 "WARNING: Option for unitcell representation (-ur %s)\n"
1002 " only has effect in combination with -pbc %s, %s or %s.\n"
1003 " Ingoring unitcell representation.\n\n",
1004 unitcell_opt[0], pbc_opt[2], pbc_opt[3], pbc_opt[4]);
1010 gmx_fatal(FARGS, "PBC condition treatment does not work together with rotational fit.\n"
1011 "Please do the PBC condition treatment first and then run trjconv in a second step\n"
1012 "for the rotational fit.\n"
1013 "First doing the rotational fit and then doing the PBC treatment gives incorrect\n"
1017 /* ndec is in nr of decimal places, prec is a multiplication factor: */
1019 for (i = 0; i < ndec; i++)
1024 bIndex = ftp2bSet(efNDX, NFILE, fnm);
1027 /* Determine output type */
1028 out_file = opt2fn("-o", NFILE, fnm);
1029 ftp = fn2ftp(out_file);
1030 fprintf(stderr, "Will write %s: %s\n", ftp2ext(ftp), ftp2desc(ftp));
1031 bNeedPrec = (ftp == efXTC || ftp == efGRO);
1034 /* check if velocities are possible in input and output files */
1035 ftpin = fn2ftp(in_file);
1036 bVels = (ftp == efTRR || ftp == efTRJ || ftp == efGRO || ftp == efG96)
1037 && (ftpin == efTRR || ftpin == efTRJ || ftpin == efGRO || ftpin == efG96 ||
1040 if (bSeparate || bSplit)
1042 outf_ext = strrchr(out_file, '.');
1043 if (outf_ext == NULL)
1045 gmx_fatal(FARGS, "Output file name '%s' does not contain a '.'", out_file);
1047 outf_base = strdup(out_file);
1048 outf_base[outf_ext - out_file] = '\0';
1051 bSubTraj = opt2bSet("-sub", NFILE, fnm);
1054 if ((ftp != efXTC) && (ftp != efTRR))
1056 /* It seems likely that other trajectory file types
1057 * could work here. */
1058 gmx_fatal(FARGS, "Can only use the sub option with output file types "
1061 clust = cluster_index(NULL, opt2fn("-sub", NFILE, fnm));
1063 /* Check for number of files disabled, as FOPEN_MAX is not the correct
1064 * number to check for. In my linux box it is only 16.
1066 if (0 && (clust->clust->nr > FOPEN_MAX-4))
1068 gmx_fatal(FARGS, "Can not open enough (%d) files to write all the"
1069 " trajectories.\ntry splitting the index file in %d parts.\n"
1071 clust->clust->nr, 1+clust->clust->nr/FOPEN_MAX, FOPEN_MAX);
1073 gmx_warning("The -sub option could require as many open output files as there are\n"
1074 "index groups in the file (%d). If you get I/O errors opening new files,\n"
1075 "try reducing the number of index groups in the file, and perhaps\n"
1076 "using trjconv -sub several times on different chunks of your index file.\n",
1079 snew(clust_status, clust->clust->nr);
1080 snew(clust_status_id, clust->clust->nr);
1081 snew(nfwritten, clust->clust->nr);
1082 for (i = 0; (i < clust->clust->nr); i++)
1084 clust_status[i] = NULL;
1085 clust_status_id[i] = -1;
1087 bSeparate = bSplit = FALSE;
1094 mtop = read_mtop_for_tng(top_file, in_file, out_file);
1096 /* Determine whether to read a topology */
1097 bTPS = (ftp2bSet(efTPS, NFILE, fnm) ||
1098 bRmPBC || bReset || bPBCcomMol || bCluster ||
1099 (ftp == efGRO) || (ftp == efPDB) || bCONECT);
1101 /* Determine if when can read index groups */
1102 bIndex = (bIndex || bTPS);
1106 read_tps_conf(top_file, top_title, &top, &ePBC, &xp, NULL, top_box,
1107 bReset || bPBCcomRes);
1110 if (0 == top.mols.nr && (bCluster || bPBCcomMol))
1112 gmx_fatal(FARGS, "Option -pbc %s requires a .tpr file for the -s option", pbc_opt[pbc_enum]);
1115 /* top_title is only used for gro and pdb,
1116 * the header in such a file is top_title t= ...
1117 * to prevent a double t=, remove it from top_title
1119 if ((charpt = strstr(top_title, " t= ")))
1126 gc = gmx_conect_generate(&top);
1130 gpbc = gmx_rmpbc_init(&top.idef, ePBC, top.atoms.nr);
1134 /* get frame number index */
1136 if (opt2bSet("-fr", NFILE, fnm))
1138 printf("Select groups of frame number indices:\n");
1139 rd_index(opt2fn("-fr", NFILE, fnm), 1, &nrfri, (atom_id **)&frindex, &frname);
1142 for (i = 0; i < nrfri; i++)
1144 fprintf(debug, "frindex[%4d]=%4d\n", i, frindex[i]);
1149 /* get index groups etc. */
1152 printf("Select group for %s fit\n",
1153 bFit ? "least squares" : "translational");
1154 get_index(atoms, ftp2fn_null(efNDX, NFILE, fnm),
1155 1, &ifit, &ind_fit, &gn_fit);
1161 gmx_fatal(FARGS, "Need at least 2 atoms to fit!\n");
1165 fprintf(stderr, "WARNING: fitting with only 2 atoms is not unique\n");
1171 printf("Select group for clustering\n");
1172 get_index(atoms, ftp2fn_null(efNDX, NFILE, fnm),
1173 1, &ifit, &ind_fit, &gn_fit);
1180 printf("Select group for centering\n");
1181 get_index(atoms, ftp2fn_null(efNDX, NFILE, fnm),
1182 1, &ncent, &cindex, &grpnm);
1184 printf("Select group for output\n");
1185 get_index(atoms, ftp2fn_null(efNDX, NFILE, fnm),
1186 1, &nout, &index, &grpnm);
1190 /* no index file, so read natoms from TRX */
1191 if (!read_first_frame(oenv, &trxin, in_file, &fr, TRX_DONT_SKIP))
1193 gmx_fatal(FARGS, "Could not read a frame from %s", in_file);
1198 snew(index, natoms);
1199 for (i = 0; i < natoms; i++)
1213 snew(w_rls, atoms->nr);
1214 for (i = 0; (i < ifit); i++)
1216 w_rls[ind_fit[i]] = atoms->atom[ind_fit[i]].m;
1219 /* Restore reference structure and set to origin,
1220 store original location (to put structure back) */
1223 gmx_rmpbc(gpbc, top.atoms.nr, top_box, xp);
1225 copy_rvec(xp[index[0]], x_shift);
1226 reset_x_ndim(nfitdim, ifit, ind_fit, atoms->nr, NULL, xp, w_rls);
1227 rvec_dec(x_shift, xp[index[0]]);
1231 clear_rvec(x_shift);
1234 if (bDropUnder || bDropOver)
1236 /* Read the .xvg file with the drop values */
1237 fprintf(stderr, "\nReading drop file ...");
1238 ndrop = read_xvg(opt2fn("-drop", NFILE, fnm), &dropval, &ncol);
1239 fprintf(stderr, " %d time points\n", ndrop);
1240 if (ndrop == 0 || ncol < 2)
1242 gmx_fatal(FARGS, "Found no data points in %s",
1243 opt2fn("-drop", NFILE, fnm));
1249 /* Make atoms struct for output in GRO or PDB files */
1250 if ((ftp == efGRO) || ((ftp == efG96) && bTPS) || (ftp == efPDB))
1252 /* get memory for stuff to go in .pdb file */
1253 init_t_atoms(&useatoms, atoms->nr, FALSE);
1254 sfree(useatoms.resinfo);
1255 useatoms.resinfo = atoms->resinfo;
1256 for (i = 0; (i < nout); i++)
1258 useatoms.atomname[i] = atoms->atomname[index[i]];
1259 useatoms.atom[i] = atoms->atom[index[i]];
1260 useatoms.nres = max(useatoms.nres, useatoms.atom[i].resind+1);
1264 /* select what to read */
1265 if (ftp == efTRR || ftp == efTRJ)
1275 flags = flags | TRX_READ_V;
1279 flags = flags | TRX_READ_F;
1282 /* open trx file for reading */
1283 bHaveFirstFrame = read_first_frame(oenv, &trxin, in_file, &fr, flags);
1286 fprintf(stderr, "\nPrecision of %s is %g (nm)\n", in_file, 1/fr.prec);
1290 if (bSetPrec || !fr.bPrec)
1292 fprintf(stderr, "\nSetting output precision to %g (nm)\n", 1/prec);
1296 fprintf(stderr, "Using output precision of %g (nm)\n", 1/prec);
1300 if (bHaveFirstFrame)
1302 set_trxframe_ePBC(&fr, ePBC);
1308 tshift = tzero-fr.time;
1318 /* check if index is meaningful */
1319 for (i = 0; i < nout; i++)
1321 if (index[i] >= natoms)
1324 "Index[%d] %d is larger than the number of atoms in the\n"
1325 "trajectory file (%d). There is a mismatch in the contents\n"
1326 "of your -f, -s and/or -n files.", i, index[i]+1, natoms);
1328 bCopy = bCopy || (i != index[i]);
1332 /* open output for writing */
1333 strcpy(filemode, "w");
1337 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 */
1420 for (m = 0; m < DIM; m++)
1424 fr.box[m][m] = newbox[m];
1431 for (i = 0; i < natoms; i++)
1433 rvec_inc(fr.x[i], trans);
1439 /* determine timestep */
1452 /* This is not very elegant, as one can not dump a frame after
1453 * a timestep with is more than twice as small as the first one. */
1454 bDumpFrame = (fr.time > tdump-0.5*dt) && (fr.time <= tdump+0.5*dt);
1461 /* determine if an atom jumped across the box and reset it if so */
1462 if (bNoJump && (bTPS || frame != 0))
1464 for (d = 0; d < DIM; d++)
1466 hbox[d] = 0.5*fr.box[d][d];
1468 for (i = 0; i < natoms; i++)
1472 rvec_dec(fr.x[i], x_shift);
1474 for (m = DIM-1; m >= 0; m--)
1478 while (fr.x[i][m]-xp[i][m] <= -hbox[m])
1480 for (d = 0; d <= m; d++)
1482 fr.x[i][d] += fr.box[m][d];
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];
1498 calc_pbc_cluster(ecenter, ifit, &top, ePBC, fr.x, ind_fit, fr.box);
1503 /* Now modify the coords according to the flags,
1504 for normal fit, this is only done for output frames */
1507 gmx_rmpbc_trxfr(gpbc, &fr);
1510 reset_x_ndim(nfitdim, ifit, ind_fit, natoms, NULL, fr.x, w_rls);
1511 do_fit(natoms, w_rls, xp, fr.x);
1514 /* store this set of coordinates for future use */
1515 if (bPFit || bNoJump)
1521 for (i = 0; (i < natoms); i++)
1523 copy_rvec(fr.x[i], xp[i]);
1524 rvec_inc(fr.x[i], x_shift);
1530 /* see if we have a frame from the frame index group */
1531 for (i = 0; i < nrfri && !bDumpFrame; i++)
1533 bDumpFrame = frame == frindex[i];
1536 if (debug && bDumpFrame)
1538 fprintf(debug, "dumping %d\n", frame);
1542 ( ( !bTDump && !frindex && frame % skip_nr == 0 ) || bDumpFrame );
1544 if (bWriteFrame && (bDropUnder || bDropOver))
1546 while (dropval[0][drop1] < fr.time && drop1+1 < ndrop)
1551 if (fabs(dropval[0][drop0] - fr.time)
1552 < fabs(dropval[0][drop1] - fr.time))
1560 if ((bDropUnder && dropval[1][dropuse] < dropunder) ||
1561 (bDropOver && dropval[1][dropuse] > dropover))
1563 bWriteFrame = FALSE;
1573 fr.time = tzero+frame*timestep;
1583 fprintf(stderr, "\nDumping frame at t= %g %s\n",
1584 output_env_conv_time(oenv, fr.time), output_env_get_time_unit(oenv));
1587 /* check for writing at each delta_t */
1588 bDoIt = (delta_t == 0);
1593 bDoIt = bRmod(fr.time, tzero, delta_t);
1597 /* round() is not C89 compatible, so we do this: */
1598 bDoIt = bRmod(floor(fr.time+0.5), floor(tzero+0.5),
1599 floor(delta_t+0.5));
1603 if (bDoIt || bTDump)
1605 /* print sometimes */
1606 if ( ((outframe % SKIP) == 0) || (outframe < SKIP) )
1608 fprintf(stderr, " -> frame %6d time %8.3f \r",
1609 outframe, output_env_conv_time(oenv, fr.time));
1614 /* Now modify the coords according to the flags,
1615 for PFit we did this already! */
1619 gmx_rmpbc_trxfr(gpbc, &fr);
1624 reset_x_ndim(nfitdim, ifit, ind_fit, natoms, NULL, fr.x, w_rls);
1627 do_fit_ndim(nfitdim, natoms, w_rls, xp, fr.x);
1631 for (i = 0; i < natoms; i++)
1633 rvec_inc(fr.x[i], x_shift);
1640 center_x(ecenter, fr.x, fr.box, natoms, ncent, cindex);
1646 switch (unitcell_enum)
1649 put_atoms_in_box(ePBC, fr.box, natoms, fr.x);
1652 put_atoms_in_triclinic_unitcell(ecenter, fr.box, natoms, fr.x);
1655 warn = put_atoms_in_compact_unitcell(ePBC, ecenter, fr.box,
1657 if (warn && !bWarnCompact)
1659 fprintf(stderr, "\n%s\n", warn);
1660 bWarnCompact = TRUE;
1667 put_residue_com_in_box(unitcell_enum, ecenter,
1668 natoms, atoms->atom, ePBC, fr.box, fr.x);
1672 put_molecule_com_in_box(unitcell_enum, ecenter,
1674 natoms, atoms->atom, ePBC, fr.box, fr.x);
1676 /* Copy the input trxframe struct to the output trxframe struct */
1678 frout.bV = (frout.bV && bVels);
1679 frout.bF = (frout.bF && bForce);
1680 frout.natoms = nout;
1681 if (bNeedPrec && (bSetPrec || !fr.bPrec))
1697 for (i = 0; i < nout; i++)
1699 copy_rvec(fr.x[index[i]], frout.x[i]);
1702 copy_rvec(fr.v[index[i]], frout.v[i]);
1706 copy_rvec(fr.f[index[i]], frout.f[i]);
1711 if (opt2parg_bSet("-shift", NPA, pa))
1713 for (i = 0; i < nout; i++)
1715 for (d = 0; d < DIM; d++)
1717 frout.x[i][d] += outframe*shift[d];
1724 bSplitHere = bSplit && bRmod(fr.time, tzero, split_t);
1728 /* round() is not C89 compatible, so we do this: */
1729 bSplitHere = bSplit && bRmod(floor(fr.time+0.5),
1731 floor(split_t+0.5));
1733 if (bSeparate || bSplitHere)
1735 mk_filenm(outf_base, ftp2ext(ftp), nzero, file_nr, out_file2);
1741 write_tng_frame(trxout, &frout);
1742 // TODO when trjconv behaves better: work how to read and write lambda
1753 trxout = open_trx(out_file2, filemode);
1760 if (clust_status_id[my_clust] == -1)
1762 sprintf(buf, "%s.%s", clust->grpname[my_clust], ftp2ext(ftp));
1763 clust_status[my_clust] = open_trx(buf, "w");
1764 clust_status_id[my_clust] = 1;
1767 else if (clust_status_id[my_clust] == -2)
1769 gmx_fatal(FARGS, "File %s.xtc should still be open (%d open .xtc files)\n" "in order to write frame %d. my_clust = %d",
1770 clust->grpname[my_clust], ntrxopen, frame,
1773 write_trxframe(clust_status[my_clust], &frout, gc);
1774 nfwritten[my_clust]++;
1775 if (nfwritten[my_clust] ==
1776 (clust->clust->index[my_clust+1]-
1777 clust->clust->index[my_clust]))
1779 close_trx(clust_status[my_clust]);
1780 clust_status[my_clust] = NULL;
1781 clust_status_id[my_clust] = -2;
1785 gmx_fatal(FARGS, "Less than zero open .xtc files!");
1792 write_trxframe(trxout, &frout, gc);
1798 sprintf(title, "Generated by trjconv : %s t= %9.5f",
1799 top_title, fr.time);
1800 if (bSeparate || bSplitHere)
1802 out = gmx_ffopen(out_file2, "w");
1807 write_hconf_p(out, title, &useatoms, prec2ndec(frout.prec),
1808 frout.x, frout.bV ? frout.v : NULL, frout.box);
1811 fprintf(out, "REMARK GENERATED BY TRJCONV\n");
1812 sprintf(title, "%s t= %9.5f", top_title, frout.time);
1813 /* if reading from pdb, we want to keep the original
1814 model numbering else we write the output frame
1815 number plus one, because model 0 is not allowed in pdb */
1816 if (ftpin == efPDB && fr.bStep && fr.step > model_nr)
1824 write_pdbfile(out, title, &useatoms, frout.x,
1825 frout.ePBC, frout.box, ' ', model_nr, gc, TRUE);
1828 frout.title = title;
1829 if (bSeparate || bTDump)
1831 frout.bTitle = TRUE;
1834 frout.bAtoms = TRUE;
1836 frout.atoms = &useatoms;
1837 frout.bStep = FALSE;
1838 frout.bTime = FALSE;
1842 frout.bTitle = (outframe == 0);
1843 frout.bAtoms = FALSE;
1847 write_g96_conf(out, &frout, -1, NULL);
1856 gmx_fatal(FARGS, "DHE, ftp=%d\n", ftp);
1858 if (bSeparate || bSplitHere)
1863 /* execute command */
1867 sprintf(c, "%s %d", exec_command, file_nr-1);
1868 /*fprintf(stderr,"Executing '%s'\n",c);*/
1869 #ifdef GMX_NO_SYSTEM
1870 printf("Warning-- No calls to system(3) supported on this platform.");
1871 printf("Warning-- Skipping execution of 'system(\"%s\")'.", c);
1875 gmx_fatal(FARGS, "Error executing command: %s", c);
1883 bHaveNextFrame = read_next_frame(oenv, trxin, &fr);
1885 while (!(bTDump && bDumpFrame) && bHaveNextFrame);
1888 if (!bHaveFirstFrame || (bTDump && !bDumpFrame))
1890 fprintf(stderr, "\nWARNING no output, "
1891 "last frame read at t=%g\n", fr.time);
1893 fprintf(stderr, "\n");
1900 gmx_rmpbc_done(gpbc);
1907 else if (out != NULL)
1913 for (i = 0; (i < clust->clust->nr); i++)
1915 if (clust_status_id[i] >= 0)
1917 close_trx(clust_status[i]);
1925 do_view(oenv, out_file, NULL);