Merge branch 'release-2020' into master

[alexxy/gromacs.git] / src / gromacs / tools / trjconv.cpp

/*
 * This file is part of the GROMACS molecular simulation package.
 *
 * Copyright (c) 1991-2000, University of Groningen, The Netherlands.
 * Copyright (c) 2001-2004, The GROMACS development team.
 * Copyright (c) 2013,2014,2015,2016,2017 by the GROMACS development team.
 * Copyright (c) 2018,2019,2020, by the GROMACS development team, led by
 * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
 * and including many others, as listed in the AUTHORS file in the
 * top-level source directory and at http://www.gromacs.org.
 *
 * GROMACS is free software; you can redistribute it and/or
 * modify it under the terms of the GNU Lesser General Public License
 * as published by the Free Software Foundation; either version 2.1
 * of the License, or (at your option) any later version.
 *
 * GROMACS is distributed in the hope that it will be useful,
 * but WITHOUT ANY WARRANTY; without even the implied warranty of
 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the GNU
 * Lesser General Public License for more details.
 *
 * You should have received a copy of the GNU Lesser General Public
 * License along with GROMACS; if not, see
 * http://www.gnu.org/licenses, or write to the Free Software Foundation,
 * Inc., 51 Franklin Street, Fifth Floor, Boston, MA  02110-1301  USA.
 *
 * If you want to redistribute modifications to GROMACS, please
 * consider that scientific software is very special. Version
 * control is crucial - bugs must be traceable. We will be happy to
 * consider code for inclusion in the official distribution, but
 * derived work must not be called official GROMACS. Details are found
 * in the README & COPYING files - if they are missing, get the
 * official version at http://www.gromacs.org.
 *
 * To help us fund GROMACS development, we humbly ask that you cite
 * the research papers on the package. Check out http://www.gromacs.org.
 */
#include "gmxpre.h"

#include "trjconv.h"

#include <cmath>
#include <cstdlib>
#include <cstring>

#include <algorithm>
#include <memory>

#include "gromacs/commandline/pargs.h"
#include "gromacs/commandline/viewit.h"
#include "gromacs/fileio/confio.h"
#include "gromacs/fileio/g96io.h"
#include "gromacs/fileio/gmxfio.h"
#include "gromacs/fileio/groio.h"
#include "gromacs/fileio/pdbio.h"
#include "gromacs/fileio/tngio.h"
#include "gromacs/fileio/tpxio.h"
#include "gromacs/fileio/trrio.h"
#include "gromacs/fileio/trxio.h"
#include "gromacs/fileio/xtcio.h"
#include "gromacs/fileio/xvgr.h"
#include "gromacs/math/do_fit.h"
#include "gromacs/math/functions.h"
#include "gromacs/math/vec.h"
#include "gromacs/mdtypes/md_enums.h"
#include "gromacs/pbcutil/pbc.h"
#include "gromacs/pbcutil/pbcmethods.h"
#include "gromacs/pbcutil/rmpbc.h"
#include "gromacs/topology/index.h"
#include "gromacs/topology/topology.h"
#include "gromacs/trajectory/trajectoryframe.h"
#include "gromacs/utility/arrayref.h"
#include "gromacs/utility/arraysize.h"
#include "gromacs/utility/fatalerror.h"
#include "gromacs/utility/futil.h"
#include "gromacs/utility/smalloc.h"

static void mk_filenm(char* base, const char* ext, int ndigit, int file_nr, char out_file[])
{
    char nbuf[128];
    int  nd = 0, fnr;

    std::strcpy(out_file, base);
    fnr = file_nr;
    do
    {
        fnr /= 10;
        nd++;
    } while (fnr > 0);

    if (nd < ndigit)
    {
        std::strncat(out_file, "00000000000", ndigit - nd);
    }
    sprintf(nbuf, "%d.", file_nr);
    std::strcat(out_file, nbuf);
    std::strcat(out_file, ext);
}

static void check_trr(const char* fn)
{
    if (fn2ftp(fn) != efTRR)
    {
        gmx_fatal(FARGS, "%s is not a trajectory file, exiting\n", fn);
    }
}

static void do_trunc(const char* fn, real t0)
{
    t_fileio*        in;
    FILE*            fp;
    gmx_bool         bStop, bOK;
    gmx_trr_header_t sh;
    gmx_off_t        fpos;
    char             yesno[256];
    int              j;
    real             t = 0;

    if (t0 == -1)
    {
        gmx_fatal(FARGS, "You forgot to set the truncation time");
    }

    /* Check whether this is a .trr file */
    check_trr(fn);

    in = gmx_trr_open(fn, "r");
    fp = gmx_fio_getfp(in);
    if (fp == nullptr)
    {
        fprintf(stderr, "Sorry, can not trunc %s, truncation of this filetype is not supported\n", fn);
        gmx_trr_close(in);
    }
    else
    {
        j     = 0;
        fpos  = gmx_fio_ftell(in);
        bStop = FALSE;
        while (!bStop && gmx_trr_read_frame_header(in, &sh, &bOK))
        {
            gmx_trr_read_frame_data(in, &sh, nullptr, nullptr, nullptr, nullptr);
            fpos = gmx_ftell(fp);
            t    = sh.t;
            if (t >= t0)
            {
                gmx_fseek(fp, fpos, SEEK_SET);
                bStop = TRUE;
            }
        }
        if (bStop)
        {
            fprintf(stderr,
                    "Do you REALLY want to truncate this trajectory (%s) at:\n"
                    "frame %d, time %g, bytes %ld ??? (type YES if so)\n",
                    fn, j, t, static_cast<long int>(fpos));
            if (1 != scanf("%s", yesno))
            {
                gmx_fatal(FARGS, "Error reading user input");
            }
            if (std::strcmp(yesno, "YES") == 0)
            {
                fprintf(stderr, "Once again, I'm gonna DO this...\n");
                gmx_trr_close(in);
                if (0 != gmx_truncate(fn, fpos))
                {
                    gmx_fatal(FARGS, "Error truncating file %s", fn);
                }
            }
            else
            {
                fprintf(stderr, "Ok, I'll forget about it\n");
            }
        }
        else
        {
            fprintf(stderr, "Already at end of file (t=%g)...\n", t);
            gmx_trr_close(in);
        }
    }
}

/*! \brief Read a full molecular topology if useful and available.
 *
 * If the input trajectory file is not in TNG format, and the output
 * file is in TNG format, then we want to try to read a full topology
 * (if available), so that we can write molecule information to the
 * output file. The full topology provides better molecule information
 * than is available from the normal t_topology data used by GROMACS
 * tools.
 *
 * Also, the t_topology is only read under (different) particular
 * conditions. If both apply, then a .tpr file might be read
 * twice. Trying to fix this redundancy while trjconv is still an
 * all-purpose tool does not seem worthwhile.
 *
 * Because of the way gmx_prepare_tng_writing is implemented, the case
 * where the input TNG file has no molecule information will never
 * lead to an output TNG file having molecule information. Since
 * molecule information will generally be present if the input TNG
 * file was written by a GROMACS tool, this seems like reasonable
 * behaviour. */
static std::unique_ptr<gmx_mtop_t> read_mtop_for_tng(const char* tps_file,
                                                     const char* input_file,
                                                     const char* output_file)
{
    std::unique_ptr<gmx_mtop_t> mtop;

    if (fn2bTPX(tps_file) && efTNG != fn2ftp(input_file) && efTNG == fn2ftp(output_file))
    {
        int temp_natoms = -1;
        mtop            = std::make_unique<gmx_mtop_t>();
        read_tpx(tps_file, nullptr, nullptr, &temp_natoms, nullptr, nullptr, mtop.get());
    }

    return mtop;
}

int gmx_trjconv(int argc, char* argv[])
{
    const char* desc[] = {
        "[THISMODULE] can convert trajectory files in many ways:",
        "",
        "* from one format to another",
        "* select a subset of atoms",
        "* change the periodicity representation",
        "* keep multimeric molecules together",
        "* center atoms in the box",
        "* fit atoms to reference structure",
        "* reduce the number of frames",
        "* change the timestamps of the frames ([TT]-t0[tt] and [TT]-timestep[tt])",
        "* select frames within a certain range of a quantity given",
        "  in an [REF].xvg[ref] file.",
        "",
        "The option to write subtrajectories (-sub) based on the information obtained from",
        "cluster analysis has been removed from [THISMODULE] and is now part of",
        "[gmx extract-cluster]",
        "",
        "[gmx-trjcat] is better suited for concatenating multiple trajectory files.",
        "[PAR]",

        "The following formats are supported for input and output:",
        "[REF].xtc[ref], [REF].trr[ref], [REF].gro[ref], [TT].g96[tt]",
        "and [REF].pdb[ref].",
        "The file formats are detected from the file extension.",
        "The precision of the [REF].xtc[ref] output is taken from the",
        "input file for [REF].xtc[ref], [REF].gro[ref] and [REF].pdb[ref],",
        "and from the [TT]-ndec[tt] option for other input formats. The precision",
        "is always taken from [TT]-ndec[tt], when this option is set.",
        "All other formats have fixed precision. [REF].trr[ref]",
        "output can be single or double precision, depending on the precision",
        "of the [THISMODULE] binary.",
        "Note that velocities are only supported in",
        "[REF].trr[ref], [REF].gro[ref] and [TT].g96[tt] files.[PAR]",

        "Option [TT]-sep[tt] can be used to write every frame to a separate",
        "[TT].gro, .g96[tt] or [REF].pdb[ref] file. By default, all frames all written to ",
        "one file.",
        "[REF].pdb[ref] files with all frames concatenated can be viewed with",
        "[TT]rasmol -nmrpdb[tt].[PAR]",

        "It is possible to select part of your trajectory and write it out",
        "to a new trajectory file in order to save disk space, e.g. for leaving",
        "out the water from a trajectory of a protein in water.",
        "[BB]ALWAYS[bb] put the original trajectory on tape!",
        "We recommend to use the portable [REF].xtc[ref] format for your analysis",
        "to save disk space and to have portable files.[PAR]",

        "There are two options for fitting the trajectory to a reference",
        "either for essential dynamics analysis, etc.",
        "The first option is just plain fitting to a reference structure",
        "in the structure file. The second option is a progressive fit",
        "in which the first timeframe is fitted to the reference structure ",
        "in the structure file to obtain and each subsequent timeframe is ",
        "fitted to the previously fitted structure. This way a continuous",
        "trajectory is generated, which might not be the case when using the",
        "regular fit method, e.g. when your protein undergoes large",
        "conformational transitions.[PAR]",

        "Option [TT]-pbc[tt] sets the type of periodic boundary condition",
        "treatment:",
        "",
        " * [TT]mol[tt] puts the center of mass of molecules in the box,",
        "   and requires a run input file to be supplied with [TT]-s[tt].",
        " * [TT]res[tt] puts the center of mass of residues in the box.",
        " * [TT]atom[tt] puts all the atoms in the box.",
        " * [TT]nojump[tt] checks if atoms jump across the box and then puts",
        "   them back. This has the effect that all molecules",
        "   will remain whole (provided they were whole in the initial",
        "   conformation). [BB]Note[bb] that this ensures a continuous trajectory but",
        "   molecules may diffuse out of the box. The starting configuration",
        "   for this procedure is taken from the structure file, if one is",
        "   supplied, otherwise it is the first frame.",
        " * [TT]cluster[tt] clusters all the atoms in the selected index",
        "   such that they are all closest to the center of mass of the cluster,",
        "   which is iteratively updated. [BB]Note[bb] that this will only give meaningful",
        "   results if you in fact have a cluster. Luckily that can be checked",
        "   afterwards using a trajectory viewer. Note also that if your molecules",
        "   are broken this will not work either.",
        " * [TT]whole[tt] only makes broken molecules whole.",
        "",

        "Option [TT]-ur[tt] sets the unit cell representation for options",
        "[TT]mol[tt], [TT]res[tt] and [TT]atom[tt] of [TT]-pbc[tt].",
        "All three options give different results for triclinic boxes and",
        "identical results for rectangular boxes.",
        "[TT]rect[tt] is the ordinary brick shape.",
        "[TT]tric[tt] is the triclinic unit cell.",
        "[TT]compact[tt] puts all atoms at the closest distance from the center",
        "of the box. This can be useful for visualizing e.g. truncated octahedra",
        "or rhombic dodecahedra. The center for options [TT]tric[tt] and [TT]compact[tt]",
        "is [TT]tric[tt] (see below), unless the option [TT]-boxcenter[tt]",
        "is set differently.[PAR]",

        "Option [TT]-center[tt] centers the system in the box. The user can",
        "select the group which is used to determine the geometrical center.",
        "Option [TT]-boxcenter[tt] sets the location of the center of the box",
        "for options [TT]-pbc[tt] and [TT]-center[tt]. The center options are:",
        "[TT]tric[tt]: half of the sum of the box vectors,",
        "[TT]rect[tt]: half of the box diagonal,",
        "[TT]zero[tt]: zero.",
        "Use option [TT]-pbc mol[tt] in addition to [TT]-center[tt] when you",
        "want all molecules in the box after the centering.[PAR]",

        "Option [TT]-box[tt] sets the size of the new box. This option only works",
        "for leading dimensions and is thus generally only useful for rectangular boxes.",
        "If you want to modify only some of the dimensions, e.g. when reading from",
        "a trajectory, you can use -1 for those dimensions that should stay the same",

        "It is not always possible to use combinations of [TT]-pbc[tt],",
        "[TT]-fit[tt], [TT]-ur[tt] and [TT]-center[tt] to do exactly what",
        "you want in one call to [THISMODULE]. Consider using multiple",
        "calls, and check out the GROMACS website for suggestions.[PAR]",

        "With [TT]-dt[tt], it is possible to reduce the number of ",
        "frames in the output. This option relies on the accuracy of the times",
        "in your input trajectory, so if these are inaccurate use the",
        "[TT]-timestep[tt] option to modify the time (this can be done",
        "simultaneously). For making smooth movies, the program [gmx-filter]",
        "can reduce the number of frames while using low-pass frequency",
        "filtering, this reduces aliasing of high frequency motions.[PAR]",

        "Using [TT]-trunc[tt] [THISMODULE] can truncate [REF].trr[ref] in place, i.e.",
        "without copying the file. This is useful when a run has crashed",
        "during disk I/O (i.e. full disk), or when two contiguous",
        "trajectories must be concatenated without having double frames.[PAR]",

        "Option [TT]-dump[tt] can be used to extract a frame at or near",
        "one specific time from your trajectory, but only works reliably",
        "if the time interval between frames is uniform.[PAR]",

        "Option [TT]-drop[tt] reads an [REF].xvg[ref] file with times and values.",
        "When options [TT]-dropunder[tt] and/or [TT]-dropover[tt] are set,",
        "frames with a value below and above the value of the respective options",
        "will not be written."
    };

    int pbc_enum;
    enum
    {
        epSel,
        epNone,
        epComMol,
        epComRes,
        epComAtom,
        epNojump,
        epCluster,
        epWhole,
        epNR
    };
    const char* pbc_opt[epNR + 1] = { nullptr,  "none",    "mol",   "res",  "atom",
                                      "nojump", "cluster", "whole", nullptr };

    int         unitcell_enum;
    const char* unitcell_opt[euNR + 1] = { nullptr, "rect", "tric", "compact", nullptr };

    enum
    {
        ecSel,
        ecTric,
        ecRect,
        ecZero,
        ecNR
    };
    const char* center_opt[ecNR + 1] = { nullptr, "tric", "rect", "zero", nullptr };
    int         ecenter;

    int fit_enum;
    enum
    {
        efSel,
        efNone,
        efFit,
        efFitXY,
        efReset,
        efResetXY,
        efPFit,
        efNR
    };
    const char* fit[efNR + 1] = { nullptr,       "none",    "rot+trans",   "rotxy+transxy",
                                  "translation", "transxy", "progressive", nullptr };

    static gmx_bool bSeparate = FALSE, bVels = TRUE, bForce = FALSE, bCONECT = FALSE;
    static gmx_bool bCenter = FALSE;
    static int      skip_nr = 1, ndec = 3, nzero = 0;
    static real     tzero = 0, delta_t = 0, timestep = 0, ttrunc = -1, tdump = -1, split_t = 0;
    static rvec     newbox = { 0, 0, 0 }, shift = { 0, 0, 0 }, trans = { 0, 0, 0 };
    static char*    exec_command = nullptr;
    static real     dropunder = 0, dropover = 0;
    static gmx_bool bRound = FALSE;

    t_pargs pa[] = {
        { "-skip", FALSE, etINT, { &skip_nr }, "Only write every nr-th frame" },
        { "-dt", FALSE, etTIME, { &delta_t }, "Only write frame when t MOD dt = first time (%t)" },
        { "-round", FALSE, etBOOL, { &bRound }, "Round measurements to nearest picosecond" },
        { "-dump", FALSE, etTIME, { &tdump }, "Dump frame nearest specified time (%t)" },
        { "-t0", FALSE, etTIME, { &tzero }, "Starting time (%t) (default: don't change)" },
        { "-timestep", FALSE, etTIME, { &timestep }, "Change time step between input frames (%t)" },
        { "-pbc", FALSE, etENUM, { pbc_opt }, "PBC treatment (see help text for full description)" },
        { "-ur", FALSE, etENUM, { unitcell_opt }, "Unit-cell representation" },
        { "-center", FALSE, etBOOL, { &bCenter }, "Center atoms in box" },
        { "-boxcenter", FALSE, etENUM, { center_opt }, "Center for -pbc and -center" },
        { "-box", FALSE, etRVEC, { newbox }, "Size for new cubic box (default: read from input)" },
        { "-trans",
          FALSE,
          etRVEC,
          { trans },
          "All coordinates will be translated by trans. This "
          "can advantageously be combined with -pbc mol -ur "
          "compact." },
        { "-shift", FALSE, etRVEC, { shift }, "All coordinates will be shifted by framenr*shift" },
        { "-fit", FALSE, etENUM, { fit }, "Fit molecule to ref structure in the structure file" },
        { "-ndec", FALSE, etINT, { &ndec }, "Number of decimal places to write to .xtc output" },
        { "-vel", FALSE, etBOOL, { &bVels }, "Read and write velocities if possible" },
        { "-force", FALSE, etBOOL, { &bForce }, "Read and write forces if possible" },
        { "-trunc",
          FALSE,
          etTIME,
          { &ttrunc },
          "Truncate input trajectory file after this time (%t)" },
        { "-exec",
          FALSE,
          etSTR,
          { &exec_command },
          "Execute command for every output frame with the "
          "frame number as argument" },
        { "-split",
          FALSE,
          etTIME,
          { &split_t },
          "Start writing new file when t MOD split = first "
          "time (%t)" },
        { "-sep",
          FALSE,
          etBOOL,
          { &bSeparate },
          "Write each frame to a separate .gro, .g96 or .pdb "
          "file" },
        { "-nzero",
          FALSE,
          etINT,
          { &nzero },
          "If the -sep flag is set, use these many digits "
          "for the file numbers and prepend zeros as needed" },
        { "-dropunder", FALSE, etREAL, { &dropunder }, "Drop all frames below this value" },
        { "-dropover", FALSE, etREAL, { &dropover }, "Drop all frames above this value" },
        { "-conect",
          FALSE,
          etBOOL,
          { &bCONECT },
          "Add conect records when writing [REF].pdb[ref] files. Useful "
          "for visualization of non-standard molecules, e.g. "
          "coarse grained ones" }
    };
#define NPA asize(pa)

    FILE*        out    = nullptr;
    t_trxstatus* trxout = nullptr;
    t_trxstatus* trxin;
    int          file_nr;
    t_trxframe   fr, frout;
    int          flags;
    rvec *       xmem = nullptr, *vmem = nullptr, *fmem = nullptr;
    rvec *       xp    = nullptr, x_shift, hbox;
    real*        w_rls = nullptr;
    int          m, i, d, frame, outframe, natoms, nout, ncent, newstep = 0, model_nr;
#define SKIP 10
    t_topology* top     = nullptr;
    gmx_conect  gc      = nullptr;
    PbcType     pbcType = PbcType::Unset;
    t_atoms *   atoms   = nullptr, useatoms;
    matrix      top_box;
    int *       index = nullptr, *cindex = nullptr;
    char*       grpnm = nullptr;
    int *       frindex, nrfri;
    char*       frname;
    int         ifit;
    int*        ind_fit;
    char*       gn_fit;
    int         ndrop = 0, ncol, drop0 = 0, drop1 = 0, dropuse = 0;
    double**    dropval;
    real        tshift = 0, dt = -1, prec;
    gmx_bool    bFit, bPFit, bReset;
    int         nfitdim;
    gmx_rmpbc_t gpbc = nullptr;
    gmx_bool    bRmPBC, bPBCWhole, bPBCcomRes, bPBCcomMol, bPBCcomAtom, bPBC, bNoJump, bCluster;
    gmx_bool    bCopy, bDoIt, bIndex, bTDump, bSetTime, bTPS = FALSE, bDTset = FALSE;
    gmx_bool    bExec, bTimeStep = FALSE, bDumpFrame = FALSE, bSetXtcPrec, bNeedPrec;
    gmx_bool    bHaveFirstFrame, bHaveNextFrame, bSetBox, bSetUR, bSplit = FALSE;
    gmx_bool    bDropUnder = FALSE, bDropOver = FALSE, bTrans = FALSE;
    gmx_bool    bWriteFrame, bSplitHere;
    const char *top_file, *in_file, *out_file = nullptr;
    char        out_file2[256], *charpt;
    char*       outf_base = nullptr;
    const char* outf_ext  = nullptr;
    char        top_title[256], timestr[32], stepstr[32], filemode[5];
    gmx_output_env_t* oenv;

    t_filenm fnm[] = { { efTRX, "-f", nullptr, ffREAD },     { efTRO, "-o", nullptr, ffWRITE },
                       { efTPS, nullptr, nullptr, ffOPTRD }, { efNDX, nullptr, nullptr, ffOPTRD },
                       { efNDX, "-fr", "frames", ffOPTRD },  { efNDX, "-sub", "cluster", ffOPTRD },
                       { efXVG, "-drop", "drop", ffOPTRD } };
#define NFILE asize(fnm)

    if (!parse_common_args(&argc, argv, PCA_CAN_BEGIN | PCA_CAN_END | PCA_CAN_VIEW | PCA_TIME_UNIT,
                           NFILE, fnm, NPA, pa, asize(desc), desc, 0, nullptr, &oenv))
    {
        return 0;
    }
    fprintf(stdout,
            "Note that major changes are planned in future for "
            "trjconv, to improve usability and utility.\n");

    top_file = ftp2fn(efTPS, NFILE, fnm);

    /* Check command line */
    in_file = opt2fn("-f", NFILE, fnm);

    if (ttrunc != -1)
    {
        do_trunc(in_file, ttrunc);
    }
    else
    {
        /* mark active cmdline options */
        bSetBox     = opt2parg_bSet("-box", NPA, pa);
        bSetTime    = opt2parg_bSet("-t0", NPA, pa);
        bSetXtcPrec = opt2parg_bSet("-ndec", NPA, pa);
        bSetUR      = opt2parg_bSet("-ur", NPA, pa);
        bExec       = opt2parg_bSet("-exec", NPA, pa);
        bTimeStep   = opt2parg_bSet("-timestep", NPA, pa);
        bTDump      = opt2parg_bSet("-dump", NPA, pa);
        bDropUnder  = opt2parg_bSet("-dropunder", NPA, pa);
        bDropOver   = opt2parg_bSet("-dropover", NPA, pa);
        bTrans      = opt2parg_bSet("-trans", NPA, pa);
        bSplit      = (split_t != 0);

        /* parse enum options */
        fit_enum      = nenum(fit);
        bFit          = (fit_enum == efFit || fit_enum == efFitXY);
        bReset        = (fit_enum == efReset || fit_enum == efResetXY);
        bPFit         = fit_enum == efPFit;
        pbc_enum      = nenum(pbc_opt);
        bPBCWhole     = pbc_enum == epWhole;
        bPBCcomRes    = pbc_enum == epComRes;
        bPBCcomMol    = pbc_enum == epComMol;
        bPBCcomAtom   = pbc_enum == epComAtom;
        bNoJump       = pbc_enum == epNojump;
        bCluster      = pbc_enum == epCluster;
        bPBC          = pbc_enum != epNone;
        unitcell_enum = nenum(unitcell_opt);
        ecenter       = nenum(center_opt) - ecTric;

        /* set and check option dependencies */
        if (bPFit)
        {
            bFit = TRUE; /* for pfit, fit *must* be set */
        }
        if (bFit)
        {
            bReset = TRUE; /* for fit, reset *must* be set */
        }
        nfitdim = 0;
        if (bFit || bReset)
        {
            nfitdim = (fit_enum == efFitXY || fit_enum == efResetXY) ? 2 : 3;
        }
        bRmPBC = bFit || bPBCWhole || bPBCcomRes || bPBCcomMol;

        if (bSetUR)
        {
            if (!(bPBCcomRes || bPBCcomMol || bPBCcomAtom))
            {
                fprintf(stderr,
                        "WARNING: Option for unitcell representation (-ur %s)\n"
                        "         only has effect in combination with -pbc %s, %s or %s.\n"
                        "         Ingoring unitcell representation.\n\n",
                        unitcell_opt[0], pbc_opt[2], pbc_opt[3], pbc_opt[4]);
            }
        }
        if (bFit && bPBC)
        {
            gmx_fatal(FARGS,
                      "PBC condition treatment does not work together with rotational fit.\n"
                      "Please do the PBC condition treatment first and then run trjconv in a "
                      "second step\n"
                      "for the rotational fit.\n"
                      "First doing the rotational fit and then doing the PBC treatment gives "
                      "incorrect\n"
                      "results!");
        }

        /* ndec for XTC writing is in nr of decimal places, prec is a multiplication factor: */
        prec = 1;
        for (i = 0; i < ndec; i++)
        {
            prec *= 10;
        }

        bIndex = ftp2bSet(efNDX, NFILE, fnm);


        /* Determine output type */
        out_file = opt2fn("-o", NFILE, fnm);
        int ftp  = fn2ftp(out_file);
        fprintf(stderr, "Will write %s: %s\n", ftp2ext(ftp), ftp2desc(ftp));
        bNeedPrec = (ftp == efXTC);
        int ftpin = fn2ftp(in_file);
        if (bVels)
        {
            /* check if velocities are possible in input and output files */
            bVels = (ftp == efTRR || ftp == efGRO || ftp == efG96 || ftp == efTNG)
                    && (ftpin == efTRR || ftpin == efGRO || ftpin == efG96 || ftpin == efTNG
                        || ftpin == efCPT);
        }
        if (bSeparate || bSplit)
        {
            outf_ext = std::strrchr(out_file, '.');
            if (outf_ext == nullptr)
            {
                gmx_fatal(FARGS, "Output file name '%s' does not contain a '.'", out_file);
            }
            outf_base                      = gmx_strdup(out_file);
            outf_base[outf_ext - out_file] = '\0';
        }

        bool bSubTraj = opt2bSet("-sub", NFILE, fnm);
        if (bSubTraj)
        {
            gmx_fatal(FARGS,
                      "The -sub option has been removed from gmx trjconv and is now part\n"
                      "of gmx extract-cluster and does nothing here\n");
        }

        /* skipping */
        if (skip_nr <= 0)
        {
            gmx_fatal(FARGS, "Argument for -skip (%d) needs to be greater or equal to 1.", skip_nr);
        }

        std::unique_ptr<gmx_mtop_t> mtop = read_mtop_for_tng(top_file, in_file, out_file);

        /* Determine whether to read a topology */
        bTPS = (ftp2bSet(efTPS, NFILE, fnm) || bRmPBC || bReset || bPBCcomMol || bCluster
                || (ftp == efGRO) || (ftp == efPDB) || bCONECT);

        /* Determine if when can read index groups */
        bIndex = (bIndex || bTPS);

        if (bTPS)
        {
            snew(top, 1);
            read_tps_conf(top_file, top, &pbcType, &xp, nullptr, top_box, bReset || bPBCcomRes);
            std::strncpy(top_title, *top->name, 255);
            top_title[255] = '\0';
            atoms          = &top->atoms;

            if (0 == top->mols.nr && (bCluster || bPBCcomMol))
            {
                gmx_fatal(FARGS, "Option -pbc %s requires a .tpr file for the -s option",
                          pbc_opt[pbc_enum]);
            }

            /* top_title is only used for gro and pdb,
             * the header in such a file is top_title, followed by
             * t= ... and/or step= ...
             * to prevent double t= or step=, remove it from top_title.
             * From GROMACS-2018 we only write t/step when the frame actually
             * has a valid time/step, so we need to check for both separately.
             */
            if ((charpt = std::strstr(top_title, " t= ")))
            {
                charpt[0] = '\0';
            }
            if ((charpt = std::strstr(top_title, " step= ")))
            {
                charpt[0] = '\0';
            }

            if (bCONECT)
            {
                gc = gmx_conect_generate(top);
            }
            if (bRmPBC)
            {
                gpbc = gmx_rmpbc_init(&top->idef, pbcType, top->atoms.nr);
            }
        }

        /* get frame number index */
        frindex = nullptr;
        if (opt2bSet("-fr", NFILE, fnm))
        {
            printf("Select groups of frame number indices:\n");
            rd_index(opt2fn("-fr", NFILE, fnm), 1, &nrfri, &frindex, &frname);
            if (debug)
            {
                for (i = 0; i < nrfri; i++)
                {
                    fprintf(debug, "frindex[%4d]=%4d\n", i, frindex[i]);
                }
            }
        }

        /* get index groups etc. */
        if (bReset)
        {
            printf("Select group for %s fit\n", bFit ? "least squares" : "translational");
            get_index(atoms, ftp2fn_null(efNDX, NFILE, fnm), 1, &ifit, &ind_fit, &gn_fit);

            if (bFit)
            {
                if (ifit < 2)
                {
                    gmx_fatal(FARGS, "Need at least 2 atoms to fit!\n");
                }
                else if (ifit == 3)
                {
                    fprintf(stderr, "WARNING: fitting with only 2 atoms is not unique\n");
                }
            }
        }
        else if (bCluster)
        {
            printf("Select group for clustering\n");
            get_index(atoms, ftp2fn_null(efNDX, NFILE, fnm), 1, &ifit, &ind_fit, &gn_fit);
        }

        if (bIndex)
        {
            if (bCenter)
            {
                printf("Select group for centering\n");
                get_index(atoms, ftp2fn_null(efNDX, NFILE, fnm), 1, &ncent, &cindex, &grpnm);
            }
            printf("Select group for output\n");
            get_index(atoms, ftp2fn_null(efNDX, NFILE, fnm), 1, &nout, &index, &grpnm);
        }
        else
        {
            /* no index file, so read natoms from TRX */
            if (!read_first_frame(oenv, &trxin, in_file, &fr, TRX_DONT_SKIP))
            {
                gmx_fatal(FARGS, "Could not read a frame from %s", in_file);
            }
            natoms = fr.natoms;
            close_trx(trxin);
            sfree(fr.x);
            snew(index, natoms);
            for (i = 0; i < natoms; i++)
            {
                index[i] = i;
            }
            nout = natoms;
            if (bCenter)
            {
                ncent  = nout;
                cindex = index;
            }
        }

        if (bReset)
        {
            snew(w_rls, atoms->nr);
            for (i = 0; (i < ifit); i++)
            {
                w_rls[ind_fit[i]] = atoms->atom[ind_fit[i]].m;
            }

            /* Restore reference structure and set to origin,
               store original location (to put structure back) */
            if (bRmPBC)
            {
                gmx_rmpbc(gpbc, top->atoms.nr, top_box, xp);
            }
            copy_rvec(xp[index[0]], x_shift);
            reset_x_ndim(nfitdim, ifit, ind_fit, atoms->nr, nullptr, xp, w_rls);
            rvec_dec(x_shift, xp[index[0]]);
        }
        else
        {
            clear_rvec(x_shift);
        }

        if (bDropUnder || bDropOver)
        {
            /* Read the .xvg file with the drop values */
            fprintf(stderr, "\nReading drop file ...");
            ndrop = read_xvg(opt2fn("-drop", NFILE, fnm), &dropval, &ncol);
            fprintf(stderr, " %d time points\n", ndrop);
            if (ndrop == 0 || ncol < 2)
            {
                gmx_fatal(FARGS, "Found no data points in %s", opt2fn("-drop", NFILE, fnm));
            }
            drop0 = 0;
            drop1 = 0;
        }

        /* Make atoms struct for output in GRO or PDB files */
        if ((ftp == efGRO) || ((ftp == efG96) && bTPS) || (ftp == efPDB))
        {
            /* get memory for stuff to go in .pdb file, and initialize
             * the pdbinfo structure part if the input has it.
             */
            init_t_atoms(&useatoms, atoms->nr, atoms->havePdbInfo);
            sfree(useatoms.resinfo);
            useatoms.resinfo = atoms->resinfo;
            for (i = 0; (i < nout); i++)
            {
                useatoms.atomname[i] = atoms->atomname[index[i]];
                useatoms.atom[i]     = atoms->atom[index[i]];
                if (atoms->havePdbInfo)
                {
                    useatoms.pdbinfo[i] = atoms->pdbinfo[index[i]];
                }
                useatoms.nres = std::max(useatoms.nres, useatoms.atom[i].resind + 1);
            }
            useatoms.nr = nout;
        }
        /* select what to read */
        if (ftp == efTRR)
        {
            flags = TRX_READ_X;
        }
        else
        {
            flags = TRX_NEED_X;
        }
        if (bVels)
        {
            flags = flags | TRX_READ_V;
        }
        if (bForce)
        {
            flags = flags | TRX_READ_F;
        }

        /* open trx file for reading */
        bHaveFirstFrame = read_first_frame(oenv, &trxin, in_file, &fr, flags);
        if (fr.bPrec)
        {
            fprintf(stderr, "\nPrecision of %s is %g (nm)\n", in_file, 1 / fr.prec);
        }
        if (bNeedPrec)
        {
            if (bSetXtcPrec || !fr.bPrec)
            {
                fprintf(stderr, "\nSetting output precision to %g (nm)\n", 1 / prec);
            }
            else
            {
                fprintf(stderr, "Using output precision of %g (nm)\n", 1 / prec);
            }
        }

        if (bHaveFirstFrame)
        {
            if (bTDump)
            {
                // Determine timestep (assuming constant spacing for now) if we
                // need to dump frames based on time. This is required so we do not
                // skip the first frame if that was the one that should have been dumped
                double firstFrameTime = fr.time;
                if (read_next_frame(oenv, trxin, &fr))
                {
                    dt     = fr.time - firstFrameTime;
                    bDTset = TRUE;
                    if (dt <= 0)
                    {
                        fprintf(stderr,
                                "Warning: Frame times are not incrementing - will dump first "
                                "frame.\n");
                    }
                }
                // Now close and reopen so we are at first frame again
                close_trx(trxin);
                done_frame(&fr);
                // Reopen at first frame (We already know it exists if we got here)
                read_first_frame(oenv, &trxin, in_file, &fr, flags);
            }

            setTrxFramePbcType(&fr, pbcType);
            natoms = fr.natoms;

            if (bSetTime)
            {
                tshift = tzero - fr.time;
            }
            else
            {
                tzero = fr.time;
            }

            bCopy = FALSE;
            if (bIndex)
            {
                /* check if index is meaningful */
                for (i = 0; i < nout; i++)
                {
                    if (index[i] >= natoms)
                    {
                        gmx_fatal(FARGS,
                                  "Index[%d] %d is larger than the number of atoms in the\n"
                                  "trajectory file (%d). There is a mismatch in the contents\n"
                                  "of your -f, -s and/or -n files.",
                                  i, index[i] + 1, natoms);
                    }
                    bCopy = bCopy || (i != index[i]);
                }
            }

            /* open output for writing */
            std::strcpy(filemode, "w");
            switch (ftp)
            {
                case efTNG:
                    trxout = trjtools_gmx_prepare_tng_writing(
                            out_file, filemode[0], trxin, nullptr, nout, mtop.get(),
                            gmx::arrayRefFromArray(index, nout), grpnm);
                    break;
                case efXTC:
                case efTRR:
                    out = nullptr;
                    if (!bSplit)
                    {
                        trxout = open_trx(out_file, filemode);
                    }
                    break;
                case efGRO:
                case efG96:
                case efPDB:
                    if (!bSeparate && !bSplit)
                    {
                        out = gmx_ffopen(out_file, filemode);
                    }
                    break;
                default: gmx_incons("Illegal output file format");
            }

            if (bCopy)
            {
                snew(xmem, nout);
                if (bVels)
                {
                    snew(vmem, nout);
                }
                if (bForce)
                {
                    snew(fmem, nout);
                }
            }

            /* Start the big loop over frames */
            file_nr  = 0;
            frame    = 0;
            outframe = 0;
            model_nr = 0;

            /* Main loop over frames */
            do
            {
                if (!fr.bStep)
                {
                    /* set the step */
                    fr.step = newstep;
                    newstep++;
                }

                if (bSetBox)
                {
                    /* generate new box */
                    if (!fr.bBox)
                    {
                        clear_mat(fr.box);
                    }
                    for (m = 0; m < DIM; m++)
                    {
                        if (newbox[m] >= 0)
                        {
                            fr.box[m][m] = newbox[m];
                        }
                        else
                        {
                            if (!fr.bBox)
                            {
                                gmx_fatal(FARGS, "Cannot preserve a box that does not exist.\n");
                            }
                        }
                    }
                }

                if (bTrans)
                {
                    for (i = 0; i < natoms; i++)
                    {
                        rvec_inc(fr.x[i], trans);
                    }
                }

                if (bTDump)
                {
                    // If we could not read two frames or times are not incrementing
                    // we have almost no idea what to do,
                    // but dump the first frame so output is not broken.
                    if (dt <= 0 || !bDTset)
                    {
                        bDumpFrame = true;
                    }
                    else
                    {
                        // Dump the frame if we are less than half a frame time
                        // below it. This will also ensure we at least dump a
                        // somewhat reasonable frame if the spacing is unequal
                        // and we have overrun the frame time. Once we dump one
                        // frame based on time we quit, so it does not matter
                        // that this might be true for all subsequent frames too.
                        bDumpFrame = (fr.time > tdump - 0.5 * dt);
                    }
                }
                else
                {
                    bDumpFrame = FALSE;
                }

                /* determine if an atom jumped across the box and reset it if so */
                if (bNoJump && (bTPS || frame != 0))
                {
                    for (d = 0; d < DIM; d++)
                    {
                        hbox[d] = 0.5 * fr.box[d][d];
                    }
                    for (i = 0; i < natoms; i++)
                    {
                        if (bReset)
                        {
                            rvec_dec(fr.x[i], x_shift);
                        }
                        for (m = DIM - 1; m >= 0; m--)
                        {
                            if (hbox[m] > 0)
                            {
                                while (fr.x[i][m] - xp[i][m] <= -hbox[m])
                                {
                                    for (d = 0; d <= m; d++)
                                    {
                                        fr.x[i][d] += fr.box[m][d];
                                    }
                                }
                                while (fr.x[i][m] - xp[i][m] > hbox[m])
                                {
                                    for (d = 0; d <= m; d++)
                                    {
                                        fr.x[i][d] -= fr.box[m][d];
                                    }
                                }
                            }
                        }
                    }
                }
                else if (bCluster)
                {
                    calc_pbc_cluster(ecenter, ifit, top, pbcType, fr.x, ind_fit, fr.box);
                }

                if (bPFit)
                {
                    /* Now modify the coords according to the flags,
                       for normal fit, this is only done for output frames */
                    if (bRmPBC)
                    {
                        gmx_rmpbc_trxfr(gpbc, &fr);
                    }

                    reset_x_ndim(nfitdim, ifit, ind_fit, natoms, nullptr, fr.x, w_rls);
                    do_fit(natoms, w_rls, xp, fr.x);
                }

                /* store this set of coordinates for future use */
                if (bPFit || bNoJump)
                {
                    if (xp == nullptr)
                    {
                        snew(xp, natoms);
                    }
                    for (i = 0; (i < natoms); i++)
                    {
                        copy_rvec(fr.x[i], xp[i]);
                        rvec_inc(fr.x[i], x_shift);
                    }
                }

                if (frindex)
                {
                    /* see if we have a frame from the frame index group */
                    for (i = 0; i < nrfri && !bDumpFrame; i++)
                    {
                        bDumpFrame = frame == frindex[i];
                    }
                }
                if (debug && bDumpFrame)
                {
                    fprintf(debug, "dumping %d\n", frame);
                }

                bWriteFrame = ((!bTDump && (frindex == nullptr) && frame % skip_nr == 0) || bDumpFrame);

                if (bWriteFrame && (bDropUnder || bDropOver))
                {
                    while (dropval[0][drop1] < fr.time && drop1 + 1 < ndrop)
                    {
                        drop0 = drop1;
                        drop1++;
                    }
                    if (std::abs(dropval[0][drop0] - fr.time) < std::abs(dropval[0][drop1] - fr.time))
                    {
                        dropuse = drop0;
                    }
                    else
                    {
                        dropuse = drop1;
                    }
                    if ((bDropUnder && dropval[1][dropuse] < dropunder)
                        || (bDropOver && dropval[1][dropuse] > dropover))
                    {
                        bWriteFrame = FALSE;
                    }
                }

                if (bWriteFrame)
                {
                    /* We should avoid modifying the input frame,
                     * but since here we don't have the output frame yet,
                     * we introduce a temporary output frame time variable.
                     */
                    real frout_time;

                    frout_time = fr.time;

                    /* calc new time */
                    if (bTimeStep)
                    {
                        frout_time = tzero + frame * timestep;
                    }
                    else if (bSetTime)
                    {
                        frout_time += tshift;
                    }

                    if (bTDump)
                    {
                        fprintf(stderr, "\nDumping frame at t= %g %s\n",
                                output_env_conv_time(oenv, frout_time),
                                output_env_get_time_unit(oenv).c_str());
                    }

                    /* check for writing at each delta_t */
                    bDoIt = (delta_t == 0);
                    if (!bDoIt)
                    {
                        if (!bRound)
                        {
                            bDoIt = bRmod(frout_time, tzero, delta_t);
                        }
                        else
                        {
                            /* round() is not C89 compatible, so we do this:  */
                            bDoIt = bRmod(std::floor(frout_time + 0.5), std::floor(tzero + 0.5),
                                          std::floor(delta_t + 0.5));
                        }
                    }

                    if (bDoIt || bTDump)
                    {
                        /* print sometimes */
                        if (((outframe % SKIP) == 0) || (outframe < SKIP))
                        {
                            fprintf(stderr, " ->  frame %6d time %8.3f      \r", outframe,
                                    output_env_conv_time(oenv, frout_time));
                            fflush(stderr);
                        }

                        if (!bPFit)
                        {
                            /* Now modify the coords according to the flags,
                               for PFit we did this already! */

                            if (bRmPBC)
                            {
                                gmx_rmpbc_trxfr(gpbc, &fr);
                            }

                            if (bReset)
                            {
                                reset_x_ndim(nfitdim, ifit, ind_fit, natoms, nullptr, fr.x, w_rls);
                                if (bFit)
                                {
                                    do_fit_ndim(nfitdim, natoms, w_rls, xp, fr.x);
                                }
                                if (!bCenter)
                                {
                                    for (i = 0; i < natoms; i++)
                                    {
                                        rvec_inc(fr.x[i], x_shift);
                                    }
                                }
                            }

                            if (bCenter)
                            {
                                center_x(ecenter, fr.x, fr.box, natoms, ncent, cindex);
                            }
                        }

                        auto positionsArrayRef =
                                gmx::arrayRefFromArray(reinterpret_cast<gmx::RVec*>(fr.x), natoms);
                        if (bPBCcomAtom)
                        {
                            switch (unitcell_enum)
                            {
                                case euRect:
                                    put_atoms_in_box(pbcType, fr.box, positionsArrayRef);
                                    break;
                                case euTric:
                                    put_atoms_in_triclinic_unitcell(ecenter, fr.box, positionsArrayRef);
                                    break;
                                case euCompact:
                                    put_atoms_in_compact_unitcell(pbcType, ecenter, fr.box,
                                                                  positionsArrayRef);
                                    break;
                            }
                        }
                        if (bPBCcomRes)
                        {
                            put_residue_com_in_box(unitcell_enum, ecenter, natoms, atoms->atom,
                                                   pbcType, fr.box, fr.x);
                        }
                        if (bPBCcomMol)
                        {
                            put_molecule_com_in_box(unitcell_enum, ecenter, &top->mols, natoms,
                                                    atoms->atom, pbcType, fr.box, fr.x);
                        }
                        /* Copy the input trxframe struct to the output trxframe struct */
                        frout        = fr;
                        frout.time   = frout_time;
                        frout.bV     = (frout.bV && bVels);
                        frout.bF     = (frout.bF && bForce);
                        frout.natoms = nout;
                        if (bNeedPrec && (bSetXtcPrec || !fr.bPrec))
                        {
                            frout.bPrec = TRUE;
                            frout.prec  = prec;
                        }
                        if (bCopy)
                        {
                            frout.x = xmem;
                            if (frout.bV)
                            {
                                frout.v = vmem;
                            }
                            if (frout.bF)
                            {
                                frout.f = fmem;
                            }
                            for (i = 0; i < nout; i++)
                            {
                                copy_rvec(fr.x[index[i]], frout.x[i]);
                                if (frout.bV)
                                {
                                    copy_rvec(fr.v[index[i]], frout.v[i]);
                                }
                                if (frout.bF)
                                {
                                    copy_rvec(fr.f[index[i]], frout.f[i]);
                                }
                            }
                        }

                        if (opt2parg_bSet("-shift", NPA, pa))
                        {
                            for (i = 0; i < nout; i++)
                            {
                                for (d = 0; d < DIM; d++)
                                {
                                    frout.x[i][d] += outframe * shift[d];
                                }
                            }
                        }

                        if (!bRound)
                        {
                            bSplitHere = bSplit && bRmod(frout.time, tzero, split_t);
                        }
                        else
                        {
                            /* round() is not C89 compatible, so we do this: */
                            bSplitHere = bSplit
                                         && bRmod(std::floor(frout.time + 0.5),
                                                  std::floor(tzero + 0.5), std::floor(split_t + 0.5));
                        }
                        if (bSeparate || bSplitHere)
                        {
                            mk_filenm(outf_base, ftp2ext(ftp), nzero, file_nr, out_file2);
                        }

                        std::string title;
                        switch (ftp)
                        {
                            case efTNG:
                                write_tng_frame(trxout, &frout);
                                // TODO when trjconv behaves better: work how to read and write lambda
                                break;
                            case efTRR:
                            case efXTC:
                                if (bSplitHere)
                                {
                                    if (trxout)
                                    {
                                        close_trx(trxout);
                                    }
                                    trxout = open_trx(out_file2, filemode);
                                }
                                write_trxframe(trxout, &frout, gc);
                                break;
                            case efGRO:
                            case efG96:
                            case efPDB:
                                // Only add a generator statement if title is empty,
                                // to avoid multiple generated-by statements from various programs
                                if (std::strlen(top_title) == 0)
                                {
                                    sprintf(top_title, "Generated by trjconv");
                                }
                                if (frout.bTime)
                                {
                                    sprintf(timestr, " t= %9.5f", frout.time);
                                }
                                else
                                {
                                    std::strcpy(timestr, "");
                                }
                                if (frout.bStep)
                                {
                                    sprintf(stepstr, " step= %" PRId64, frout.step);
                                }
                                else
                                {
                                    std::strcpy(stepstr, "");
                                }
                                title = gmx::formatString("%s%s%s", top_title, timestr, stepstr);
                                if (bSeparate || bSplitHere)
                                {
                                    out = gmx_ffopen(out_file2, "w");
                                }
                                switch (ftp)
                                {
                                    case efGRO:
                                        write_hconf_p(out, title.c_str(), &useatoms, frout.x,
                                                      frout.bV ? frout.v : nullptr, frout.box);
                                        break;
                                    case efPDB:
                                        fprintf(out, "REMARK    GENERATED BY TRJCONV\n");
                                        /* if reading from pdb, we want to keep the original
                                           model numbering else we write the output frame
                                           number plus one, because model 0 is not allowed in pdb */
                                        if (ftpin == efPDB && fr.bStep && fr.step > model_nr)
                                        {
                                            model_nr = fr.step;
                                        }
                                        else
                                        {
                                            model_nr++;
                                        }
                                        write_pdbfile(out, title.c_str(), &useatoms, frout.x,
                                                      frout.pbcType, frout.box, ' ', model_nr, gc);
                                        break;
                                    case efG96:
                                        const char* outputTitle = "";
                                        if (bSeparate || bTDump)
                                        {
                                            outputTitle = title.c_str();
                                            if (bTPS)
                                            {
                                                frout.bAtoms = TRUE;
                                            }
                                            frout.atoms = &useatoms;
                                            frout.bStep = FALSE;
                                            frout.bTime = FALSE;
                                        }
                                        else
                                        {
                                            if (outframe == 0)
                                            {
                                                outputTitle = title.c_str();
                                            }
                                            frout.bAtoms = FALSE;
                                            frout.bStep  = TRUE;
                                            frout.bTime  = TRUE;
                                        }
                                        write_g96_conf(out, outputTitle, &frout, -1, nullptr);
                                }
                                if (bSeparate || bSplitHere)
                                {
                                    gmx_ffclose(out);
                                    out = nullptr;
                                }
                                break;
                            default: gmx_fatal(FARGS, "DHE, ftp=%d\n", ftp);
                        }
                        if (bSeparate || bSplitHere)
                        {
                            file_nr++;
                        }

                        /* execute command */
                        if (bExec)
                        {
                            char c[255];
                            sprintf(c, "%s  %d", exec_command, file_nr - 1);
                            /*fprintf(stderr,"Executing '%s'\n",c);*/
                            if (0 != system(c))
                            {
                                gmx_fatal(FARGS, "Error executing command: %s", c);
                            }
                        }
                        outframe++;
                    }
                }
                frame++;
                bHaveNextFrame = read_next_frame(oenv, trxin, &fr);
            } while (!(bTDump && bDumpFrame) && bHaveNextFrame);
        }

        if (!bHaveFirstFrame || (bTDump && !bDumpFrame))
        {
            fprintf(stderr,
                    "\nWARNING no output, "
                    "last frame read at t=%g\n",
                    fr.time);
        }
        fprintf(stderr, "\n");

        close_trx(trxin);
        sfree(outf_base);

        if (bRmPBC)
        {
            gmx_rmpbc_done(gpbc);
        }

        if (trxout)
        {
            close_trx(trxout);
        }
        else if (out != nullptr)
        {
            gmx_ffclose(out);
        }
    }

    if (bTPS)
    {
        done_top(top);
        sfree(top);
    }
    sfree(xp);
    sfree(xmem);
    sfree(vmem);
    sfree(fmem);
    sfree(grpnm);
    sfree(index);
    sfree(cindex);
    done_frame(&fr);

    do_view(oenv, out_file, nullptr);

    output_env_done(oenv);
    return 0;
}