Update instructions in containers.rst

[gromacs.git] / src / gromacs / gmxana / gmx_mindist.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
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 */
#include "gmxpre.h"

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

#include <algorithm>

#include "gromacs/commandline/pargs.h"
#include "gromacs/commandline/viewit.h"
#include "gromacs/fileio/confio.h"
#include "gromacs/fileio/trxio.h"
#include "gromacs/fileio/xvgr.h"
#include "gromacs/gmxana/gmx_ana.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/rmpbc.h"
#include "gromacs/topology/index.h"
#include "gromacs/topology/topology.h"
#include "gromacs/utility/arraysize.h"
#include "gromacs/utility/cstringutil.h"
#include "gromacs/utility/fatalerror.h"
#include "gromacs/utility/futil.h"
#include "gromacs/utility/gmxassert.h"
#include "gromacs/utility/smalloc.h"


static void
periodic_dist(PbcType pbcType, matrix box, rvec x[], int n, const int index[], real* rmin, real* rmax, int* min_ind)
{
#define NSHIFT_MAX 26
    int  nsz, nshift, sx, sy, sz, i, j, s;
    real sqr_box, r2min, r2max, r2;
    rvec shift[NSHIFT_MAX], d0, d;

    sqr_box = std::min(norm2(box[XX]), norm2(box[YY]));
    if (pbcType == PbcType::Xyz)
    {
        sqr_box = std::min(sqr_box, norm2(box[ZZ]));
        nsz     = 1;
    }
    else if (pbcType == PbcType::XY)
    {
        nsz = 0;
    }
    else
    {
        gmx_fatal(FARGS, "pbc = %s is not supported by g_mindist", c_pbcTypeNames[pbcType].c_str());
    }

    nshift = 0;
    for (sz = -nsz; sz <= nsz; sz++)
    {
        for (sy = -1; sy <= 1; sy++)
        {
            for (sx = -1; sx <= 1; sx++)
            {
                if (sx != 0 || sy != 0 || sz != 0)
                {
                    for (i = 0; i < DIM; i++)
                    {
                        shift[nshift][i] = sx * box[XX][i] + sy * box[YY][i] + sz * box[ZZ][i];
                    }
                    nshift++;
                }
            }
        }
    }

    r2min = sqr_box;
    r2max = 0;

    for (i = 0; i < n; i++)
    {
        for (j = i + 1; j < n; j++)
        {
            rvec_sub(x[index[i]], x[index[j]], d0);
            r2 = norm2(d0);
            if (r2 > r2max)
            {
                r2max = r2;
            }
            for (s = 0; s < nshift; s++)
            {
                rvec_add(d0, shift[s], d);
                r2 = norm2(d);
                if (r2 < r2min)
                {
                    r2min      = r2;
                    min_ind[0] = i;
                    min_ind[1] = j;
                }
            }
        }
    }

    *rmin = std::sqrt(r2min);
    *rmax = std::sqrt(r2max);
}

static void periodic_mindist_plot(const char*             trxfn,
                                  const char*             outfn,
                                  const t_topology*       top,
                                  PbcType                 pbcType,
                                  int                     n,
                                  int                     index[],
                                  gmx_bool                bSplit,
                                  const gmx_output_env_t* oenv)
{
    FILE*        out;
    const char*  leg[5] = { "min per.", "max int.", "box1", "box2", "box3" };
    t_trxstatus* status;
    real         t;
    rvec*        x;
    matrix       box;
    int          natoms, ind_min[2] = { 0, 0 }, ind_mini = 0, ind_minj = 0;
    real         rmin, rmax, rmint, tmint;
    gmx_bool     bFirst;
    gmx_rmpbc_t  gpbc = nullptr;

    natoms = read_first_x(oenv, &status, trxfn, &t, &x, box);

    check_index(nullptr, n, index, nullptr, natoms);

    out = xvgropen(outfn, "Minimum distance to periodic image", output_env_get_time_label(oenv),
                   "Distance (nm)", oenv);
    if (output_env_get_print_xvgr_codes(oenv))
    {
        fprintf(out, "@ subtitle \"and maximum internal distance\"\n");
    }
    xvgr_legend(out, 5, leg, oenv);

    rmint = box[XX][XX];
    tmint = 0;

    if (nullptr != top)
    {
        gpbc = gmx_rmpbc_init(&top->idef, pbcType, natoms);
    }

    bFirst = TRUE;
    do
    {
        if (nullptr != top)
        {
            gmx_rmpbc(gpbc, natoms, box, x);
        }

        periodic_dist(pbcType, box, x, n, index, &rmin, &rmax, ind_min);
        if (rmin < rmint)
        {
            rmint    = rmin;
            tmint    = t;
            ind_mini = ind_min[0];
            ind_minj = ind_min[1];
        }
        if (bSplit && !bFirst && std::abs(t / output_env_get_time_factor(oenv)) < 1e-5)
        {
            fprintf(out, "%s\n", output_env_get_print_xvgr_codes(oenv) ? "&" : "");
        }
        fprintf(out, "\t%g\t%6.3f %6.3f %6.3f %6.3f %6.3f\n", output_env_conv_time(oenv, t), rmin,
                rmax, norm(box[0]), norm(box[1]), norm(box[2]));
        bFirst = FALSE;
    } while (read_next_x(oenv, status, &t, x, box));

    if (nullptr != top)
    {
        gmx_rmpbc_done(gpbc);
    }

    xvgrclose(out);

    fprintf(stdout,
            "\nThe shortest periodic distance is %g (nm) at time %g (%s),\n"
            "between atoms %d and %d\n",
            rmint, output_env_conv_time(oenv, tmint), output_env_get_time_unit(oenv).c_str(),
            index[ind_mini] + 1, index[ind_minj] + 1);
}

static void calc_dist(real     rcut,
                      gmx_bool bPBC,
                      PbcType  pbcType,
                      matrix   box,
                      rvec     x[],
                      int      nx1,
                      int      nx2,
                      int      index1[],
                      int      index2[],
                      gmx_bool bGroup,
                      real*    rmin,
                      real*    rmax,
                      int*     nmin,
                      int*     nmax,
                      int*     ixmin,
                      int*     jxmin,
                      int*     ixmax,
                      int*     jxmax)
{
    int   i, j, i0 = 0, j1;
    int   ix, jx;
    int*  index3;
    rvec  dx;
    real  r2, rmin2, rmax2, rcut2;
    t_pbc pbc;
    int   nmin_j, nmax_j;

    *ixmin = -1;
    *jxmin = -1;
    *ixmax = -1;
    *jxmax = -1;
    *nmin  = 0;
    *nmax  = 0;

    rcut2 = gmx::square(rcut);

    /* Must init pbc every step because of pressure coupling */
    if (bPBC)
    {
        set_pbc(&pbc, pbcType, box);
    }
    if (index2)
    {
        i0     = 0;
        j1     = nx2;
        index3 = index2;
    }
    else
    {
        j1     = nx1;
        index3 = index1;
    }
    GMX_RELEASE_ASSERT(index1 != nullptr, "Need a valid index for plotting distances");

    rmin2 = 1e12;
    rmax2 = -1e12;

    for (j = 0; (j < j1); j++)
    {
        jx = index3[j];
        if (index2 == nullptr)
        {
            i0 = j + 1;
        }
        nmin_j = 0;
        nmax_j = 0;
        for (i = i0; (i < nx1); i++)
        {
            ix = index1[i];
            if (ix != jx)
            {
                if (bPBC)
                {
                    pbc_dx(&pbc, x[ix], x[jx], dx);
                }
                else
                {
                    rvec_sub(x[ix], x[jx], dx);
                }
                r2 = iprod(dx, dx);
                if (r2 < rmin2)
                {
                    rmin2  = r2;
                    *ixmin = ix;
                    *jxmin = jx;
                }
                if (r2 > rmax2)
                {
                    rmax2  = r2;
                    *ixmax = ix;
                    *jxmax = jx;
                }
                if (r2 <= rcut2)
                {
                    nmin_j++;
                }
                else
                {
                    nmax_j++;
                }
            }
        }
        if (bGroup)
        {
            if (nmin_j > 0)
            {
                (*nmin)++;
            }
            if (nmax_j > 0)
            {
                (*nmax)++;
            }
        }
        else
        {
            *nmin += nmin_j;
            *nmax += nmax_j;
        }
    }
    *rmin = std::sqrt(rmin2);
    *rmax = std::sqrt(rmax2);
}

static void dist_plot(const char*             fn,
                      const char*             afile,
                      const char*             dfile,
                      const char*             nfile,
                      const char*             rfile,
                      const char*             xfile,
                      real                    rcut,
                      gmx_bool                bMat,
                      const t_atoms*          atoms,
                      int                     ng,
                      int*                    index[],
                      int                     gnx[],
                      char*                   grpn[],
                      gmx_bool                bSplit,
                      gmx_bool                bMin,
                      int                     nres,
                      int*                    residue,
                      gmx_bool                bPBC,
                      PbcType                 pbcType,
                      gmx_bool                bGroup,
                      gmx_bool                bEachResEachTime,
                      gmx_bool                bPrintResName,
                      const gmx_output_env_t* oenv)
{
    FILE *       atm, *dist, *num;
    t_trxstatus* trxout;
    char         buf[256];
    char**       leg;
    real         t, dmin, dmax, **mindres = nullptr, **maxdres = nullptr;
    int          nmin, nmax;
    t_trxstatus* status;
    int          i = -1, j, k;
    int          min2, max2, min1r, min2r, max1r, max2r;
    int          min1 = 0;
    int          max1 = 0;
    int          oindex[2];
    rvec*        x0;
    matrix       box;
    gmx_bool     bFirst;
    FILE*        respertime = nullptr;

    if (read_first_x(oenv, &status, fn, &t, &x0, box) == 0)
    {
        gmx_fatal(FARGS, "Could not read coordinates from statusfile\n");
    }

    sprintf(buf, "%simum Distance", bMin ? "Min" : "Max");
    dist = xvgropen(dfile, buf, output_env_get_time_label(oenv), "Distance (nm)", oenv);
    sprintf(buf, "Number of Contacts %s %g nm", bMin ? "<" : ">", rcut);
    num = nfile ? xvgropen(nfile, buf, output_env_get_time_label(oenv), "Number", oenv) : nullptr;
    atm = afile ? gmx_ffopen(afile, "w") : nullptr;
    trxout = xfile ? open_trx(xfile, "w") : nullptr;

    if (bMat)
    {
        if (ng == 1)
        {
            snew(leg, 1);
            sprintf(buf, "Internal in %s", grpn[0]);
            leg[0] = gmx_strdup(buf);
            xvgr_legend(dist, 0, leg, oenv);
            if (num)
            {
                xvgr_legend(num, 0, leg, oenv);
            }
        }
        else
        {
            GMX_RELEASE_ASSERT(ng > 1, "Must have more than one group with bMat");
            snew(leg, (ng * (ng - 1)) / 2);
            for (i = j = 0; (i < ng - 1); i++)
            {
                for (k = i + 1; (k < ng); k++, j++)
                {
                    sprintf(buf, "%s-%s", grpn[i], grpn[k]);
                    leg[j] = gmx_strdup(buf);
                }
            }
            xvgr_legend(dist, j, leg, oenv);
            if (num)
            {
                xvgr_legend(num, j, leg, oenv);
            }
        }
    }
    else
    {
        snew(leg, ng - 1);
        for (i = 0; (i < ng - 1); i++)
        {
            sprintf(buf, "%s-%s", grpn[0], grpn[i + 1]);
            leg[i] = gmx_strdup(buf);
        }
        xvgr_legend(dist, ng - 1, leg, oenv);
        if (num)
        {
            xvgr_legend(num, ng - 1, leg, oenv);
        }
    }

    if (bEachResEachTime)
    {
        sprintf(buf, "%simum Distance", bMin ? "Min" : "Max");
        respertime = xvgropen(rfile, buf, output_env_get_time_label(oenv), "Distance (nm)", oenv);
        xvgr_legend(respertime, ng - 1, leg, oenv);
        if (bPrintResName && output_env_get_print_xvgr_codes(oenv))
        {
            fprintf(respertime, "# ");

            for (j = 0; j < nres; j++)
            {
                fprintf(respertime, "%s%d ",
                        *(atoms->resinfo[atoms->atom[index[0][residue[j]]].resind].name),
                        atoms->atom[index[0][residue[j]]].resind);
            }
            fprintf(respertime, "\n");
        }
    }

    if (nres)
    {
        snew(mindres, ng - 1);
        snew(maxdres, ng - 1);
        for (i = 1; i < ng; i++)
        {
            snew(mindres[i - 1], nres);
            snew(maxdres[i - 1], nres);
            for (j = 0; j < nres; j++)
            {
                mindres[i - 1][j] = 1e6;
            }
            /* maxdres[*][*] is already 0 */
        }
    }
    bFirst = TRUE;
    do
    {
        if (bSplit && !bFirst && std::abs(t / output_env_get_time_factor(oenv)) < 1e-5)
        {
            fprintf(dist, "%s\n", output_env_get_print_xvgr_codes(oenv) ? "&" : "");
            if (num)
            {
                fprintf(num, "%s\n", output_env_get_print_xvgr_codes(oenv) ? "&" : "");
            }
            if (atm)
            {
                fprintf(atm, "%s\n", output_env_get_print_xvgr_codes(oenv) ? "&" : "");
            }
        }
        fprintf(dist, "%12e", output_env_conv_time(oenv, t));
        if (num)
        {
            fprintf(num, "%12e", output_env_conv_time(oenv, t));
        }

        if (bMat)
        {
            if (ng == 1)
            {
                calc_dist(rcut, bPBC, pbcType, box, x0, gnx[0], gnx[0], index[0], index[0], bGroup,
                          &dmin, &dmax, &nmin, &nmax, &min1, &min2, &max1, &max2);
                fprintf(dist, "  %12e", bMin ? dmin : dmax);
                if (num)
                {
                    fprintf(num, "  %8d", bMin ? nmin : nmax);
                }
            }
            else
            {
                for (i = 0; (i < ng - 1); i++)
                {
                    for (k = i + 1; (k < ng); k++)
                    {
                        calc_dist(rcut, bPBC, pbcType, box, x0, gnx[i], gnx[k], index[i], index[k],
                                  bGroup, &dmin, &dmax, &nmin, &nmax, &min1, &min2, &max1, &max2);
                        fprintf(dist, "  %12e", bMin ? dmin : dmax);
                        if (num)
                        {
                            fprintf(num, "  %8d", bMin ? nmin : nmax);
                        }
                    }
                }
            }
        }
        else
        {
            GMX_RELEASE_ASSERT(ng > 1, "Must have more than one group when not using -matrix");
            for (i = 1; (i < ng); i++)
            {
                calc_dist(rcut, bPBC, pbcType, box, x0, gnx[0], gnx[i], index[0], index[i], bGroup,
                          &dmin, &dmax, &nmin, &nmax, &min1, &min2, &max1, &max2);
                fprintf(dist, "  %12e", bMin ? dmin : dmax);
                if (num)
                {
                    fprintf(num, "  %8d", bMin ? nmin : nmax);
                }
                if (nres)
                {
                    for (j = 0; j < nres; j++)
                    {
                        calc_dist(rcut, bPBC, pbcType, box, x0, residue[j + 1] - residue[j], gnx[i],
                                  &(index[0][residue[j]]), index[i], bGroup, &dmin, &dmax, &nmin,
                                  &nmax, &min1r, &min2r, &max1r, &max2r);
                        mindres[i - 1][j] = std::min(mindres[i - 1][j], dmin);
                        maxdres[i - 1][j] = std::max(maxdres[i - 1][j], dmax);
                    }
                }
            }
        }
        fprintf(dist, "\n");
        if (num)
        {
            fprintf(num, "\n");
        }
        if ((bMin ? min1 : max1) != -1)
        {
            if (atm)
            {
                fprintf(atm, "%12e  %12d  %12d\n", output_env_conv_time(oenv, t),
                        1 + (bMin ? min1 : max1), 1 + (bMin ? min2 : max2));
            }
        }

        if (trxout)
        {
            oindex[0] = bMin ? min1 : max1;
            oindex[1] = bMin ? min2 : max2;
            write_trx(trxout, 2, oindex, atoms, i, t, box, x0, nullptr, nullptr);
        }
        bFirst = FALSE;
        /*dmin should be minimum distance for residue and group*/
        if (bEachResEachTime)
        {
            fprintf(respertime, "%12e", t);
            for (i = 1; i < ng; i++)
            {
                for (j = 0; j < nres; j++)
                {
                    fprintf(respertime, " %7g", bMin ? mindres[i - 1][j] : maxdres[i - 1][j]);
                    /*reset distances for next time point*/
                    mindres[i - 1][j] = 1e6;
                    maxdres[i - 1][j] = 0;
                }
            }
            fprintf(respertime, "\n");
        }
    } while (read_next_x(oenv, status, &t, x0, box));

    close_trx(status);
    xvgrclose(dist);
    if (num)
    {
        xvgrclose(num);
    }
    if (atm)
    {
        gmx_ffclose(atm);
    }
    if (trxout)
    {
        close_trx(trxout);
    }
    if (respertime)
    {
        xvgrclose(respertime);
    }

    if (nres && !bEachResEachTime)
    {
        FILE* res;

        sprintf(buf, "%simum Distance", bMin ? "Min" : "Max");
        res = xvgropen(rfile, buf, "Residue (#)", "Distance (nm)", oenv);
        xvgr_legend(res, ng - 1, leg, oenv);
        for (j = 0; j < nres; j++)
        {
            fprintf(res, "%4d", j + 1);
            for (i = 1; i < ng; i++)
            {
                fprintf(res, " %7g", bMin ? mindres[i - 1][j] : maxdres[i - 1][j]);
            }
            fprintf(res, "\n");
        }
        xvgrclose(res);
    }

    if (x0)
    {
        sfree(x0);
    }

    int freeLeg = bMat ? (ng == 1 ? 1 : (ng * (ng - 1)) / 2) : ng - 1;
    for (int i = 0; i < freeLeg; i++)
    {
        sfree(leg[i]);
    }
    sfree(leg);
}

static int find_residues(const t_atoms* atoms, int n, const int index[], int** resindex)
{
    int  i;
    int  nres = 0, resnr, presnr = 0;
    bool presFound = false;
    int* residx;

    /* build index of first atom numbers for each residue */
    snew(residx, atoms->nres + 1);
    for (i = 0; i < n; i++)
    {
        resnr = atoms->atom[index[i]].resind;
        if (!presFound || resnr != presnr)
        {
            residx[nres] = i;
            nres++;
            presnr    = resnr;
            presFound = true;
        }
    }
    if (debug)
    {
        printf("Found %d residues out of %d (%d/%d atoms)\n", nres, atoms->nres, atoms->nr, n);
    }
    srenew(residx, nres + 1);
    /* mark end of last residue */
    residx[nres] = n;
    *resindex    = residx;
    return nres;
}

static void dump_res(FILE* out, int nres, int* resindex, int index[])
{
    int i, j;

    for (i = 0; i < nres - 1; i++)
    {
        fprintf(out, "Res %d (%d):", i, resindex[i + 1] - resindex[i]);
        for (j = resindex[i]; j < resindex[i + 1]; j++)
        {
            fprintf(out, " %d(%d)", j, index[j]);
        }
        fprintf(out, "\n");
    }
}

int gmx_mindist(int argc, char* argv[])
{
    const char* desc[] = {
        "[THISMODULE] computes the distance between one group and a number of",
        "other groups. Both the minimum distance",
        "(between any pair of atoms from the respective groups)",
        "and the number of contacts within a given",
        "distance are written to two separate output files.",
        "With the [TT]-group[tt] option a contact of an atom in another group",
        "with multiple atoms in the first group is counted as one contact",
        "instead of as multiple contacts.",
        "With [TT]-or[tt], minimum distances to each residue in the first",
        "group are determined and plotted as a function of residue number.[PAR]",
        "With option [TT]-pi[tt] the minimum distance of a group to its",
        "periodic image is plotted. This is useful for checking if a protein",
        "has seen its periodic image during a simulation. Only one shift in",
        "each direction is considered, giving a total of 26 shifts. Note",
        "that periodicity information is required from the file supplied with",
        "with [TT]-s[tt], either as a .tpr file or a .pdb file with CRYST1 fields.",
        "It also plots the maximum distance within the group and the lengths",
        "of the three box vectors.[PAR]",
        "Also [gmx-distance] and [gmx-pairdist] calculate distances."
    };

    gmx_bool bMat = FALSE, bPI = FALSE, bSplit = FALSE, bMax = FALSE, bPBC = TRUE;
    gmx_bool bGroup           = FALSE;
    real     rcutoff          = 0.6;
    int      ng               = 1;
    gmx_bool bEachResEachTime = FALSE, bPrintResName = FALSE;
    t_pargs  pa[] = {
        { "-matrix", FALSE, etBOOL, { &bMat }, "Calculate half a matrix of group-group distances" },
        { "-max", FALSE, etBOOL, { &bMax }, "Calculate *maximum* distance instead of minimum" },
        { "-d", FALSE, etREAL, { &rcutoff }, "Distance for contacts" },
        { "-group",
          FALSE,
          etBOOL,
          { &bGroup },
          "Count contacts with multiple atoms in the first group as one" },
        { "-pi", FALSE, etBOOL, { &bPI }, "Calculate minimum distance with periodic images" },
        { "-split", FALSE, etBOOL, { &bSplit }, "Split graph where time is zero" },
        { "-ng",
          FALSE,
          etINT,
          { &ng },
          "Number of secondary groups to compute distance to a central group" },
        { "-pbc", FALSE, etBOOL, { &bPBC }, "Take periodic boundary conditions into account" },
        { "-respertime",
          FALSE,
          etBOOL,
          { &bEachResEachTime },
          "When writing per-residue distances, write distance for each time point" },
        { "-printresname", FALSE, etBOOL, { &bPrintResName }, "Write residue names" }
    };
    gmx_output_env_t* oenv;
    t_topology*       top     = nullptr;
    PbcType           pbcType = PbcType::Unset;
    rvec*             x       = nullptr;
    matrix            box;
    gmx_bool          bTop = FALSE;

    int         i, nres = 0;
    const char *trxfnm, *tpsfnm, *ndxfnm, *distfnm, *numfnm, *atmfnm, *oxfnm, *resfnm;
    char**      grpname;
    int*        gnx;
    int **      index, *residues = nullptr;
    t_filenm fnm[] = { { efTRX, "-f", nullptr, ffREAD },     { efTPS, nullptr, nullptr, ffOPTRD },
                       { efNDX, nullptr, nullptr, ffOPTRD }, { efXVG, "-od", "mindist", ffWRITE },
                       { efXVG, "-on", "numcont", ffOPTWR }, { efOUT, "-o", "atm-pair", ffOPTWR },
                       { efTRO, "-ox", "mindist", ffOPTWR }, { efXVG, "-or", "mindistres", ffOPTWR } };
#define NFILE asize(fnm)

    if (!parse_common_args(&argc, argv, PCA_CAN_VIEW | PCA_CAN_TIME | PCA_TIME_UNIT, NFILE, fnm,
                           asize(pa), pa, asize(desc), desc, 0, nullptr, &oenv))
    {
        return 0;
    }

    trxfnm  = ftp2fn(efTRX, NFILE, fnm);
    ndxfnm  = ftp2fn_null(efNDX, NFILE, fnm);
    distfnm = opt2fn("-od", NFILE, fnm);
    numfnm  = opt2fn_null("-on", NFILE, fnm);
    atmfnm  = ftp2fn_null(efOUT, NFILE, fnm);
    oxfnm   = opt2fn_null("-ox", NFILE, fnm);
    resfnm  = opt2fn_null("-or", NFILE, fnm);
    if (bPI || resfnm != nullptr)
    {
        /* We need a tps file */
        tpsfnm = ftp2fn(efTPS, NFILE, fnm);
    }
    else
    {
        tpsfnm = ftp2fn_null(efTPS, NFILE, fnm);
    }

    if (!tpsfnm && !ndxfnm)
    {
        gmx_fatal(FARGS, "You have to specify either the index file or a tpr file");
    }

    if (bPI)
    {
        ng = 1;
        fprintf(stderr, "Choose a group for distance calculation\n");
    }
    else if (!bMat)
    {
        ng++;
    }

    snew(gnx, ng);
    snew(index, ng);
    snew(grpname, ng);

    if (tpsfnm || resfnm || !ndxfnm)
    {
        snew(top, 1);
        bTop = read_tps_conf(tpsfnm, top, &pbcType, &x, nullptr, box, FALSE);
        if (bPI && !bTop)
        {
            printf("\nWARNING: Without a run input file a trajectory with broken molecules will "
                   "not give the correct periodic image distance\n\n");
        }
    }
    get_index(top ? &(top->atoms) : nullptr, ndxfnm, ng, gnx, index, grpname);

    if (bMat && (ng == 1))
    {
        ng = gnx[0];
        printf("Special case: making distance matrix between all atoms in group %s\n", grpname[0]);
        srenew(gnx, ng);
        srenew(index, ng);
        srenew(grpname, ng);
        for (i = 1; (i < ng); i++)
        {
            gnx[i]     = 1;
            grpname[i] = grpname[0];
            snew(index[i], 1);
            index[i][0] = index[0][i];
        }
        gnx[0] = 1;
    }
    GMX_RELEASE_ASSERT(!bMat || ng > 1, "Must have more than one group with bMat");

    if (resfnm)
    {
        GMX_RELEASE_ASSERT(top != nullptr, "top pointer cannot be NULL when finding residues");
        nres = find_residues(&(top->atoms), gnx[0], index[0], &residues);

        if (debug)
        {
            dump_res(debug, nres, residues, index[0]);
        }
    }
    else if (bEachResEachTime || bPrintResName)
    {
        gmx_fatal(FARGS, "Option -or needs to be set to print residues");
    }

    if (bPI)
    {
        periodic_mindist_plot(trxfnm, distfnm, top, pbcType, gnx[0], index[0], bSplit, oenv);
    }
    else
    {
        dist_plot(trxfnm, atmfnm, distfnm, numfnm, resfnm, oxfnm, rcutoff, bMat,
                  top ? &(top->atoms) : nullptr, ng, index, gnx, grpname, bSplit, !bMax, nres,
                  residues, bPBC, pbcType, bGroup, bEachResEachTime, bPrintResName, oenv);
    }

    do_view(oenv, distfnm, "-nxy");
    if (!bPI)
    {
        do_view(oenv, numfnm, "-nxy");
    }

    output_env_done(oenv);
    done_top(top);
    for (int i = 0; i < ng; i++)
    {
        sfree(index[i]);
    }
    sfree(index);
    sfree(gnx);
    sfree(x);
    sfree(grpname);
    sfree(top);

    return 0;
}