2 * This file is part of the GROMACS molecular simulation package.
4 * Copyright (c) 1991-2000, University of Groningen, The Netherlands.
5 * Copyright (c) 2001-2004, The GROMACS development team.
6 * Copyright (c) 2013,2014,2015, by the GROMACS development team, led by
7 * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
8 * and including many others, as listed in the AUTHORS file in the
9 * top-level source directory and at http://www.gromacs.org.
11 * GROMACS is free software; you can redistribute it and/or
12 * modify it under the terms of the GNU Lesser General Public License
13 * as published by the Free Software Foundation; either version 2.1
14 * of the License, or (at your option) any later version.
16 * GROMACS is distributed in the hope that it will be useful,
17 * but WITHOUT ANY WARRANTY; without even the implied warranty of
18 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
19 * Lesser General Public License for more details.
21 * You should have received a copy of the GNU Lesser General Public
22 * License along with GROMACS; if not, see
23 * http://www.gnu.org/licenses, or write to the Free Software Foundation,
24 * Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
26 * If you want to redistribute modifications to GROMACS, please
27 * consider that scientific software is very special. Version
28 * control is crucial - bugs must be traceable. We will be happy to
29 * consider code for inclusion in the official distribution, but
30 * derived work must not be called official GROMACS. Details are found
31 * in the README & COPYING files - if they are missing, get the
32 * official version at http://www.gromacs.org.
34 * To help us fund GROMACS development, we humbly ask that you cite
35 * the research papers on the package. Check out http://www.gromacs.org.
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. If you want to"
696 "modify only some of the dimensions, e.g. when reading from a trajectory,"
697 "you can use -1 for those dimensions that should stay the same"
699 "It is not always possible to use combinations of [TT]-pbc[tt],",
700 "[TT]-fit[tt], [TT]-ur[tt] and [TT]-center[tt] to do exactly what",
701 "you want in one call to [THISMODULE]. Consider using multiple",
702 "calls, and check out the GROMACS website for suggestions.[PAR]",
704 "With [TT]-dt[tt], it is possible to reduce the number of ",
705 "frames in the output. This option relies on the accuracy of the times",
706 "in your input trajectory, so if these are inaccurate use the",
707 "[TT]-timestep[tt] option to modify the time (this can be done",
708 "simultaneously). For making smooth movies, the program [gmx-filter]",
709 "can reduce the number of frames while using low-pass frequency",
710 "filtering, this reduces aliasing of high frequency motions.[PAR]",
712 "Using [TT]-trunc[tt] [THISMODULE] can truncate [REF].trr[ref] in place, i.e.",
713 "without copying the file. This is useful when a run has crashed",
714 "during disk I/O (i.e. full disk), or when two contiguous",
715 "trajectories must be concatenated without having double frames.[PAR]",
717 "Option [TT]-dump[tt] can be used to extract a frame at or near",
718 "one specific time from your trajectory.[PAR]",
720 "Option [TT]-drop[tt] reads an [REF].xvg[ref] file with times and values.",
721 "When options [TT]-dropunder[tt] and/or [TT]-dropover[tt] are set,",
722 "frames with a value below and above the value of the respective options",
723 "will not be written."
739 const char *pbc_opt[epNR + 1] =
741 NULL, "none", "mol", "res", "atom", "nojump", "cluster", "whole",
746 const char *unitcell_opt[euNR+1] =
747 { NULL, "rect", "tric", "compact", NULL };
751 ecSel, ecTric, ecRect, ecZero, ecNR
753 const char *center_opt[ecNR+1] =
754 { NULL, "tric", "rect", "zero", NULL };
760 efSel, efNone, efFit, efFitXY, efReset, efResetXY, efPFit, efNR
762 const char *fit[efNR + 1] =
764 NULL, "none", "rot+trans", "rotxy+transxy", "translation", "transxy",
768 static gmx_bool bSeparate = FALSE, bVels = TRUE, bForce = FALSE, bCONECT = FALSE;
769 static gmx_bool bCenter = FALSE;
770 static int skip_nr = 1, ndec = 3, nzero = 0;
771 static real tzero = 0, delta_t = 0, timestep = 0, ttrunc = -1, tdump = -1, split_t = 0;
772 static rvec newbox = {0, 0, 0}, shift = {0, 0, 0}, trans = {0, 0, 0};
773 static char *exec_command = NULL;
774 static real dropunder = 0, dropover = 0;
775 static gmx_bool bRound = FALSE;
780 { "-skip", FALSE, etINT,
781 { &skip_nr }, "Only write every nr-th frame" },
782 { "-dt", FALSE, etTIME,
784 "Only write frame when t MOD dt = first time (%t)" },
785 { "-round", FALSE, etBOOL,
786 { &bRound }, "Round measurements to nearest picosecond"},
787 { "-dump", FALSE, etTIME,
788 { &tdump }, "Dump frame nearest specified time (%t)" },
789 { "-t0", FALSE, etTIME,
791 "Starting time (%t) (default: don't change)" },
792 { "-timestep", FALSE, etTIME,
794 "Change time step between input frames (%t)" },
795 { "-pbc", FALSE, etENUM,
797 "PBC treatment (see help text for full description)" },
798 { "-ur", FALSE, etENUM,
799 { unitcell_opt }, "Unit-cell representation" },
800 { "-center", FALSE, etBOOL,
801 { &bCenter }, "Center atoms in box" },
802 { "-boxcenter", FALSE, etENUM,
803 { center_opt }, "Center for -pbc and -center" },
804 { "-box", FALSE, etRVEC,
806 "Size for new cubic box (default: read from input)" },
807 { "-trans", FALSE, etRVEC,
809 "All coordinates will be translated by trans. This "
810 "can advantageously be combined with -pbc mol -ur "
812 { "-shift", FALSE, etRVEC,
814 "All coordinates will be shifted by framenr*shift" },
815 { "-fit", FALSE, etENUM,
817 "Fit molecule to ref structure in the structure file" },
818 { "-ndec", FALSE, etINT,
820 "Precision for .xtc and .gro writing in number of "
822 { "-vel", FALSE, etBOOL,
823 { &bVels }, "Read and write velocities if possible" },
824 { "-force", FALSE, etBOOL,
825 { &bForce }, "Read and write forces if possible" },
826 { "-trunc", FALSE, etTIME,
828 "Truncate input trajectory file after this time (%t)" },
829 { "-exec", FALSE, etSTR,
831 "Execute command for every output frame with the "
832 "frame number as argument" },
833 { "-split", FALSE, etTIME,
835 "Start writing new file when t MOD split = first "
837 { "-sep", FALSE, etBOOL,
839 "Write each frame to a separate .gro, .g96 or .pdb "
841 { "-nzero", FALSE, etINT,
843 "If the -sep flag is set, use these many digits "
844 "for the file numbers and prepend zeros as needed" },
845 { "-dropunder", FALSE, etREAL,
846 { &dropunder }, "Drop all frames below this value" },
847 { "-dropover", FALSE, etREAL,
848 { &dropover }, "Drop all frames above this value" },
849 { "-conect", FALSE, etBOOL,
851 "Add conect records when writing [REF].pdb[ref] files. Useful "
852 "for visualization of non-standard molecules, e.g. "
853 "coarse grained ones" }
855 #define NPA asize(pa)
858 t_trxstatus *trxout = NULL;
860 int ftp, ftpin = 0, file_nr;
861 t_trxframe fr, frout;
863 rvec *xmem = NULL, *vmem = NULL, *fmem = NULL;
864 rvec *xp = NULL, x_shift, hbox, box_center, dx;
865 real xtcpr, lambda, *w_rls = NULL;
866 int m, i, d, frame, outframe, natoms, nout, ncent, nre, newstep = 0, model_nr;
869 gmx_mtop_t *mtop = NULL;
870 gmx_conect gc = NULL;
872 t_atoms *atoms = NULL, useatoms;
874 atom_id *index, *cindex;
878 int ifit, irms, my_clust = -1;
879 atom_id *ind_fit, *ind_rms;
880 char *gn_fit, *gn_rms;
881 t_cluster_ndx *clust = NULL;
882 t_trxstatus **clust_status = NULL;
883 int *clust_status_id = NULL;
885 int *nfwritten = NULL;
886 int ndrop = 0, ncol, drop0 = 0, drop1 = 0, dropuse = 0;
888 real tshift = 0, t0 = -1, dt = 0.001, prec;
889 gmx_bool bFit, bFitXY, bPFit, bReset;
891 gmx_rmpbc_t gpbc = NULL;
892 gmx_bool bRmPBC, bPBCWhole, bPBCcomRes, bPBCcomMol, bPBCcomAtom, bPBC, bNoJump, bCluster;
893 gmx_bool bCopy, bDoIt, bIndex, bTDump, bSetTime, bTPS = FALSE, bDTset = FALSE;
894 gmx_bool bExec, bTimeStep = FALSE, bDumpFrame = FALSE, bSetPrec, bNeedPrec;
895 gmx_bool bHaveFirstFrame, bHaveNextFrame, bSetBox, bSetUR, bSplit = FALSE;
896 gmx_bool bSubTraj = FALSE, bDropUnder = FALSE, bDropOver = FALSE, bTrans = FALSE;
897 gmx_bool bWriteFrame, bSplitHere;
898 const char *top_file, *in_file, *out_file = NULL;
899 char out_file2[256], *charpt;
900 char *outf_base = NULL;
901 const char *outf_ext = NULL;
902 char top_title[256], title[256], command[256], filemode[5];
904 gmx_bool bWarnCompact = FALSE;
909 { efTRX, "-f", NULL, ffREAD },
910 { efTRO, "-o", NULL, ffWRITE },
911 { efTPS, NULL, NULL, ffOPTRD },
912 { efNDX, NULL, NULL, ffOPTRD },
913 { efNDX, "-fr", "frames", ffOPTRD },
914 { efNDX, "-sub", "cluster", ffOPTRD },
915 { efXVG, "-drop", "drop", ffOPTRD }
917 #define NFILE asize(fnm)
919 if (!parse_common_args(&argc, argv,
920 PCA_CAN_BEGIN | PCA_CAN_END | PCA_CAN_VIEW |
922 NFILE, fnm, NPA, pa, asize(desc), desc,
928 top_file = ftp2fn(efTPS, NFILE, fnm);
931 /* Check command line */
932 in_file = opt2fn("-f", NFILE, fnm);
936 do_trunc(in_file, ttrunc);
940 /* mark active cmdline options */
941 bSetBox = opt2parg_bSet("-box", NPA, pa);
942 bSetTime = opt2parg_bSet("-t0", NPA, pa);
943 bSetPrec = opt2parg_bSet("-ndec", NPA, pa);
944 bSetUR = opt2parg_bSet("-ur", NPA, pa);
945 bExec = opt2parg_bSet("-exec", NPA, pa);
946 bTimeStep = opt2parg_bSet("-timestep", NPA, pa);
947 bTDump = opt2parg_bSet("-dump", NPA, pa);
948 bDropUnder = opt2parg_bSet("-dropunder", NPA, pa);
949 bDropOver = opt2parg_bSet("-dropover", NPA, pa);
950 bTrans = opt2parg_bSet("-trans", NPA, pa);
951 bSplit = (split_t != 0);
953 /* parse enum options */
954 fit_enum = nenum(fit);
955 bFit = (fit_enum == efFit || fit_enum == efFitXY);
956 bFitXY = fit_enum == efFitXY;
957 bReset = (fit_enum == efReset || fit_enum == efResetXY);
958 bPFit = fit_enum == efPFit;
959 pbc_enum = nenum(pbc_opt);
960 bPBCWhole = pbc_enum == epWhole;
961 bPBCcomRes = pbc_enum == epComRes;
962 bPBCcomMol = pbc_enum == epComMol;
963 bPBCcomAtom = pbc_enum == epComAtom;
964 bNoJump = pbc_enum == epNojump;
965 bCluster = pbc_enum == epCluster;
966 bPBC = pbc_enum != epNone;
967 unitcell_enum = nenum(unitcell_opt);
968 ecenter = nenum(center_opt) - ecTric;
970 /* set and check option dependencies */
973 bFit = TRUE; /* for pfit, fit *must* be set */
977 bReset = TRUE; /* for fit, reset *must* be set */
982 nfitdim = (fit_enum == efFitXY || fit_enum == efResetXY) ? 2 : 3;
984 bRmPBC = bFit || bPBCWhole || bPBCcomRes || bPBCcomMol;
988 if (!(bPBCcomRes || bPBCcomMol || bPBCcomAtom))
991 "WARNING: Option for unitcell representation (-ur %s)\n"
992 " only has effect in combination with -pbc %s, %s or %s.\n"
993 " Ingoring unitcell representation.\n\n",
994 unitcell_opt[0], pbc_opt[2], pbc_opt[3], pbc_opt[4]);
1000 gmx_fatal(FARGS, "PBC condition treatment does not work together with rotational fit.\n"
1001 "Please do the PBC condition treatment first and then run trjconv in a second step\n"
1002 "for the rotational fit.\n"
1003 "First doing the rotational fit and then doing the PBC treatment gives incorrect\n"
1007 /* ndec is in nr of decimal places, prec is a multiplication factor: */
1009 for (i = 0; i < ndec; i++)
1014 bIndex = ftp2bSet(efNDX, NFILE, fnm);
1017 /* Determine output type */
1018 out_file = opt2fn("-o", NFILE, fnm);
1019 ftp = fn2ftp(out_file);
1020 fprintf(stderr, "Will write %s: %s\n", ftp2ext(ftp), ftp2desc(ftp));
1021 bNeedPrec = (ftp == efXTC || ftp == efGRO);
1024 /* check if velocities are possible in input and output files */
1025 ftpin = fn2ftp(in_file);
1026 bVels = (ftp == efTRR || ftp == efGRO ||
1027 ftp == efG96 || ftp == efTNG)
1028 && (ftpin == efTRR || ftpin == efGRO ||
1029 ftpin == efG96 || ftpin == efTNG || ftpin == efCPT);
1031 if (bSeparate || bSplit)
1033 outf_ext = strrchr(out_file, '.');
1034 if (outf_ext == NULL)
1036 gmx_fatal(FARGS, "Output file name '%s' does not contain a '.'", out_file);
1038 outf_base = gmx_strdup(out_file);
1039 outf_base[outf_ext - out_file] = '\0';
1042 bSubTraj = opt2bSet("-sub", NFILE, fnm);
1045 if ((ftp != efXTC) && (ftp != efTRR))
1047 /* It seems likely that other trajectory file types
1048 * could work here. */
1049 gmx_fatal(FARGS, "Can only use the sub option with output file types "
1052 clust = cluster_index(NULL, opt2fn("-sub", NFILE, fnm));
1054 /* Check for number of files disabled, as FOPEN_MAX is not the correct
1055 * number to check for. In my linux box it is only 16.
1057 if (0 && (clust->clust->nr > FOPEN_MAX-4))
1059 gmx_fatal(FARGS, "Can not open enough (%d) files to write all the"
1060 " trajectories.\ntry splitting the index file in %d parts.\n"
1062 clust->clust->nr, 1+clust->clust->nr/FOPEN_MAX, FOPEN_MAX);
1064 gmx_warning("The -sub option could require as many open output files as there are\n"
1065 "index groups in the file (%d). If you get I/O errors opening new files,\n"
1066 "try reducing the number of index groups in the file, and perhaps\n"
1067 "using trjconv -sub several times on different chunks of your index file.\n",
1070 snew(clust_status, clust->clust->nr);
1071 snew(clust_status_id, clust->clust->nr);
1072 snew(nfwritten, clust->clust->nr);
1073 for (i = 0; (i < clust->clust->nr); i++)
1075 clust_status[i] = NULL;
1076 clust_status_id[i] = -1;
1078 bSeparate = bSplit = FALSE;
1085 mtop = read_mtop_for_tng(top_file, in_file, out_file);
1087 /* Determine whether to read a topology */
1088 bTPS = (ftp2bSet(efTPS, NFILE, fnm) ||
1089 bRmPBC || bReset || bPBCcomMol || bCluster ||
1090 (ftp == efGRO) || (ftp == efPDB) || bCONECT);
1092 /* Determine if when can read index groups */
1093 bIndex = (bIndex || bTPS);
1097 read_tps_conf(top_file, top_title, &top, &ePBC, &xp, NULL, top_box,
1098 bReset || bPBCcomRes);
1101 if (0 == top.mols.nr && (bCluster || bPBCcomMol))
1103 gmx_fatal(FARGS, "Option -pbc %s requires a .tpr file for the -s option", pbc_opt[pbc_enum]);
1106 /* top_title is only used for gro and pdb,
1107 * the header in such a file is top_title t= ...
1108 * to prevent a double t=, remove it from top_title
1110 if ((charpt = strstr(top_title, " t= ")))
1117 gc = gmx_conect_generate(&top);
1121 gpbc = gmx_rmpbc_init(&top.idef, ePBC, top.atoms.nr);
1125 /* get frame number index */
1127 if (opt2bSet("-fr", NFILE, fnm))
1129 printf("Select groups of frame number indices:\n");
1130 rd_index(opt2fn("-fr", NFILE, fnm), 1, &nrfri, (atom_id **)&frindex, &frname);
1133 for (i = 0; i < nrfri; i++)
1135 fprintf(debug, "frindex[%4d]=%4d\n", i, frindex[i]);
1140 /* get index groups etc. */
1143 printf("Select group for %s fit\n",
1144 bFit ? "least squares" : "translational");
1145 get_index(atoms, ftp2fn_null(efNDX, NFILE, fnm),
1146 1, &ifit, &ind_fit, &gn_fit);
1152 gmx_fatal(FARGS, "Need at least 2 atoms to fit!\n");
1156 fprintf(stderr, "WARNING: fitting with only 2 atoms is not unique\n");
1162 printf("Select group for clustering\n");
1163 get_index(atoms, ftp2fn_null(efNDX, NFILE, fnm),
1164 1, &ifit, &ind_fit, &gn_fit);
1171 printf("Select group for centering\n");
1172 get_index(atoms, ftp2fn_null(efNDX, NFILE, fnm),
1173 1, &ncent, &cindex, &grpnm);
1175 printf("Select group for output\n");
1176 get_index(atoms, ftp2fn_null(efNDX, NFILE, fnm),
1177 1, &nout, &index, &grpnm);
1181 /* no index file, so read natoms from TRX */
1182 if (!read_first_frame(oenv, &trxin, in_file, &fr, TRX_DONT_SKIP))
1184 gmx_fatal(FARGS, "Could not read a frame from %s", in_file);
1189 snew(index, natoms);
1190 for (i = 0; i < natoms; i++)
1204 snew(w_rls, atoms->nr);
1205 for (i = 0; (i < ifit); i++)
1207 w_rls[ind_fit[i]] = atoms->atom[ind_fit[i]].m;
1210 /* Restore reference structure and set to origin,
1211 store original location (to put structure back) */
1214 gmx_rmpbc(gpbc, top.atoms.nr, top_box, xp);
1216 copy_rvec(xp[index[0]], x_shift);
1217 reset_x_ndim(nfitdim, ifit, ind_fit, atoms->nr, NULL, xp, w_rls);
1218 rvec_dec(x_shift, xp[index[0]]);
1222 clear_rvec(x_shift);
1225 if (bDropUnder || bDropOver)
1227 /* Read the .xvg file with the drop values */
1228 fprintf(stderr, "\nReading drop file ...");
1229 ndrop = read_xvg(opt2fn("-drop", NFILE, fnm), &dropval, &ncol);
1230 fprintf(stderr, " %d time points\n", ndrop);
1231 if (ndrop == 0 || ncol < 2)
1233 gmx_fatal(FARGS, "Found no data points in %s",
1234 opt2fn("-drop", NFILE, fnm));
1240 /* Make atoms struct for output in GRO or PDB files */
1241 if ((ftp == efGRO) || ((ftp == efG96) && bTPS) || (ftp == efPDB))
1243 /* get memory for stuff to go in .pdb file, and initialize
1244 * the pdbinfo structure part if the input has it.
1246 init_t_atoms(&useatoms, atoms->nr, (atoms->pdbinfo != NULL));
1247 sfree(useatoms.resinfo);
1248 useatoms.resinfo = atoms->resinfo;
1249 for (i = 0; (i < nout); i++)
1251 useatoms.atomname[i] = atoms->atomname[index[i]];
1252 useatoms.atom[i] = atoms->atom[index[i]];
1253 if (atoms->pdbinfo != NULL)
1255 useatoms.pdbinfo[i] = atoms->pdbinfo[index[i]];
1257 useatoms.nres = max(useatoms.nres, useatoms.atom[i].resind+1);
1261 /* select what to read */
1272 flags = flags | TRX_READ_V;
1276 flags = flags | TRX_READ_F;
1279 /* open trx file for reading */
1280 bHaveFirstFrame = read_first_frame(oenv, &trxin, in_file, &fr, flags);
1283 fprintf(stderr, "\nPrecision of %s is %g (nm)\n", in_file, 1/fr.prec);
1287 if (bSetPrec || !fr.bPrec)
1289 fprintf(stderr, "\nSetting output precision to %g (nm)\n", 1/prec);
1293 fprintf(stderr, "Using output precision of %g (nm)\n", 1/prec);
1297 if (bHaveFirstFrame)
1299 set_trxframe_ePBC(&fr, ePBC);
1305 tshift = tzero-fr.time;
1315 /* check if index is meaningful */
1316 for (i = 0; i < nout; i++)
1318 if (index[i] >= natoms)
1321 "Index[%d] %d is larger than the number of atoms in the\n"
1322 "trajectory file (%d). There is a mismatch in the contents\n"
1323 "of your -f, -s and/or -n files.", i, index[i]+1, natoms);
1325 bCopy = bCopy || (i != index[i]);
1329 /* open output for writing */
1330 strcpy(filemode, "w");
1334 trjtools_gmx_prepare_tng_writing(out_file,
1347 if (!bSplit && !bSubTraj)
1349 trxout = open_trx(out_file, filemode);
1355 if (( !bSeparate && !bSplit ) && !bSubTraj)
1357 out = gmx_ffopen(out_file, filemode);
1361 gmx_incons("Illegal output file format");
1377 /* Start the big loop over frames */
1384 /* Main loop over frames */
1395 /*if (frame >= clust->clust->nra)
1396 gmx_fatal(FARGS,"There are more frames in the trajectory than in the cluster index file\n");*/
1397 if (frame > clust->maxframe)
1403 my_clust = clust->inv_clust[frame];
1405 if ((my_clust < 0) || (my_clust >= clust->clust->nr) ||
1406 (my_clust == NO_ATID))
1414 /* generate new box */
1416 for (m = 0; m < DIM; m++)
1420 fr.box[m][m] = newbox[m];
1427 for (i = 0; i < natoms; i++)
1429 rvec_inc(fr.x[i], trans);
1435 /* determine timestep */
1448 /* This is not very elegant, as one can not dump a frame after
1449 * a timestep with is more than twice as small as the first one. */
1450 bDumpFrame = (fr.time > tdump-0.5*dt) && (fr.time <= tdump+0.5*dt);
1457 /* determine if an atom jumped across the box and reset it if so */
1458 if (bNoJump && (bTPS || frame != 0))
1460 for (d = 0; d < DIM; d++)
1462 hbox[d] = 0.5*fr.box[d][d];
1464 for (i = 0; i < natoms; i++)
1468 rvec_dec(fr.x[i], x_shift);
1470 for (m = DIM-1; m >= 0; m--)
1474 while (fr.x[i][m]-xp[i][m] <= -hbox[m])
1476 for (d = 0; d <= m; d++)
1478 fr.x[i][d] += fr.box[m][d];
1481 while (fr.x[i][m]-xp[i][m] > hbox[m])
1483 for (d = 0; d <= m; d++)
1485 fr.x[i][d] -= fr.box[m][d];
1494 calc_pbc_cluster(ecenter, ifit, &top, ePBC, fr.x, ind_fit, fr.box);
1499 /* Now modify the coords according to the flags,
1500 for normal fit, this is only done for output frames */
1503 gmx_rmpbc_trxfr(gpbc, &fr);
1506 reset_x_ndim(nfitdim, ifit, ind_fit, natoms, NULL, fr.x, w_rls);
1507 do_fit(natoms, w_rls, xp, fr.x);
1510 /* store this set of coordinates for future use */
1511 if (bPFit || bNoJump)
1517 for (i = 0; (i < natoms); i++)
1519 copy_rvec(fr.x[i], xp[i]);
1520 rvec_inc(fr.x[i], x_shift);
1526 /* see if we have a frame from the frame index group */
1527 for (i = 0; i < nrfri && !bDumpFrame; i++)
1529 bDumpFrame = frame == frindex[i];
1532 if (debug && bDumpFrame)
1534 fprintf(debug, "dumping %d\n", frame);
1538 ( ( !bTDump && !frindex && frame % skip_nr == 0 ) || bDumpFrame );
1540 if (bWriteFrame && (bDropUnder || bDropOver))
1542 while (dropval[0][drop1] < fr.time && drop1+1 < ndrop)
1547 if (fabs(dropval[0][drop0] - fr.time)
1548 < fabs(dropval[0][drop1] - fr.time))
1556 if ((bDropUnder && dropval[1][dropuse] < dropunder) ||
1557 (bDropOver && dropval[1][dropuse] > dropover))
1559 bWriteFrame = FALSE;
1565 /* We should avoid modifying the input frame,
1566 * but since here we don't have the output frame yet,
1567 * we introduce a temporary output frame time variable.
1571 frout_time = fr.time;
1576 frout_time = tzero + frame*timestep;
1581 frout_time += tshift;
1586 fprintf(stderr, "\nDumping frame at t= %g %s\n",
1587 output_env_conv_time(oenv, frout_time), output_env_get_time_unit(oenv));
1590 /* check for writing at each delta_t */
1591 bDoIt = (delta_t == 0);
1596 bDoIt = bRmod(frout_time, tzero, delta_t);
1600 /* round() is not C89 compatible, so we do this: */
1601 bDoIt = bRmod(floor(frout_time+0.5), floor(tzero+0.5),
1602 floor(delta_t+0.5));
1606 if (bDoIt || bTDump)
1608 /* print sometimes */
1609 if ( ((outframe % SKIP) == 0) || (outframe < SKIP) )
1611 fprintf(stderr, " -> frame %6d time %8.3f \r",
1612 outframe, output_env_conv_time(oenv, frout_time));
1617 /* Now modify the coords according to the flags,
1618 for PFit we did this already! */
1622 gmx_rmpbc_trxfr(gpbc, &fr);
1627 reset_x_ndim(nfitdim, ifit, ind_fit, natoms, NULL, fr.x, w_rls);
1630 do_fit_ndim(nfitdim, natoms, w_rls, xp, fr.x);
1634 for (i = 0; i < natoms; i++)
1636 rvec_inc(fr.x[i], x_shift);
1643 center_x(ecenter, fr.x, fr.box, natoms, ncent, cindex);
1649 switch (unitcell_enum)
1652 put_atoms_in_box(ePBC, fr.box, natoms, fr.x);
1655 put_atoms_in_triclinic_unitcell(ecenter, fr.box, natoms, fr.x);
1658 warn = put_atoms_in_compact_unitcell(ePBC, ecenter, fr.box,
1660 if (warn && !bWarnCompact)
1662 fprintf(stderr, "\n%s\n", warn);
1663 bWarnCompact = TRUE;
1670 put_residue_com_in_box(unitcell_enum, ecenter,
1671 natoms, atoms->atom, ePBC, fr.box, fr.x);
1675 put_molecule_com_in_box(unitcell_enum, ecenter,
1677 natoms, atoms->atom, ePBC, fr.box, fr.x);
1679 /* Copy the input trxframe struct to the output trxframe struct */
1681 frout.time = frout_time;
1682 frout.bV = (frout.bV && bVels);
1683 frout.bF = (frout.bF && bForce);
1684 frout.natoms = nout;
1685 if (bNeedPrec && (bSetPrec || !fr.bPrec))
1701 for (i = 0; i < nout; i++)
1703 copy_rvec(fr.x[index[i]], frout.x[i]);
1706 copy_rvec(fr.v[index[i]], frout.v[i]);
1710 copy_rvec(fr.f[index[i]], frout.f[i]);
1715 if (opt2parg_bSet("-shift", NPA, pa))
1717 for (i = 0; i < nout; i++)
1719 for (d = 0; d < DIM; d++)
1721 frout.x[i][d] += outframe*shift[d];
1728 bSplitHere = bSplit && bRmod(frout.time, tzero, split_t);
1732 /* round() is not C89 compatible, so we do this: */
1733 bSplitHere = bSplit && bRmod(floor(frout.time+0.5),
1735 floor(split_t+0.5));
1737 if (bSeparate || bSplitHere)
1739 mk_filenm(outf_base, ftp2ext(ftp), nzero, file_nr, out_file2);
1745 write_tng_frame(trxout, &frout);
1746 // TODO when trjconv behaves better: work how to read and write lambda
1756 trxout = open_trx(out_file2, filemode);
1763 if (clust_status_id[my_clust] == -1)
1765 sprintf(buf, "%s.%s", clust->grpname[my_clust], ftp2ext(ftp));
1766 clust_status[my_clust] = open_trx(buf, "w");
1767 clust_status_id[my_clust] = 1;
1770 else if (clust_status_id[my_clust] == -2)
1772 gmx_fatal(FARGS, "File %s.xtc should still be open (%d open .xtc files)\n" "in order to write frame %d. my_clust = %d",
1773 clust->grpname[my_clust], ntrxopen, frame,
1776 write_trxframe(clust_status[my_clust], &frout, gc);
1777 nfwritten[my_clust]++;
1778 if (nfwritten[my_clust] ==
1779 (clust->clust->index[my_clust+1]-
1780 clust->clust->index[my_clust]))
1782 close_trx(clust_status[my_clust]);
1783 clust_status[my_clust] = NULL;
1784 clust_status_id[my_clust] = -2;
1788 gmx_fatal(FARGS, "Less than zero open .xtc files!");
1795 write_trxframe(trxout, &frout, gc);
1801 sprintf(title, "Generated by trjconv : %s t= %9.5f",
1802 top_title, frout.time);
1803 if (bSeparate || bSplitHere)
1805 out = gmx_ffopen(out_file2, "w");
1810 write_hconf_p(out, title, &useatoms, prec2ndec(frout.prec),
1811 frout.x, frout.bV ? frout.v : NULL, frout.box);
1814 fprintf(out, "REMARK GENERATED BY TRJCONV\n");
1815 sprintf(title, "%s t= %9.5f", top_title, frout.time);
1816 /* if reading from pdb, we want to keep the original
1817 model numbering else we write the output frame
1818 number plus one, because model 0 is not allowed in pdb */
1819 if (ftpin == efPDB && fr.bStep && fr.step > model_nr)
1827 write_pdbfile(out, title, &useatoms, frout.x,
1828 frout.ePBC, frout.box, ' ', model_nr, gc, TRUE);
1831 frout.title = title;
1832 if (bSeparate || bTDump)
1834 frout.bTitle = TRUE;
1837 frout.bAtoms = TRUE;
1839 frout.atoms = &useatoms;
1840 frout.bStep = FALSE;
1841 frout.bTime = FALSE;
1845 frout.bTitle = (outframe == 0);
1846 frout.bAtoms = FALSE;
1850 write_g96_conf(out, &frout, -1, NULL);
1852 if (bSeparate || bSplitHere)
1859 gmx_fatal(FARGS, "DHE, ftp=%d\n", ftp);
1861 if (bSeparate || bSplitHere)
1866 /* execute command */
1870 sprintf(c, "%s %d", exec_command, file_nr-1);
1871 /*fprintf(stderr,"Executing '%s'\n",c);*/
1874 gmx_fatal(FARGS, "Error executing command: %s", c);
1881 bHaveNextFrame = read_next_frame(oenv, trxin, &fr);
1883 while (!(bTDump && bDumpFrame) && bHaveNextFrame);
1886 if (!bHaveFirstFrame || (bTDump && !bDumpFrame))
1888 fprintf(stderr, "\nWARNING no output, "
1889 "last frame read at t=%g\n", fr.time);
1891 fprintf(stderr, "\n");
1898 gmx_rmpbc_done(gpbc);
1905 else if (out != NULL)
1911 for (i = 0; (i < clust->clust->nr); i++)
1913 if (clust_status_id[i] >= 0)
1915 close_trx(clust_status[i]);
1923 do_view(oenv, out_file, NULL);