Removed legacyheaders/typedefs.h

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

#include <cmath>
#include <cstdlib>

#include <algorithm>

#include "gromacs/commandline/pargs.h"
#include "gromacs/commandline/viewit.h"
#include "gromacs/fileio/confio.h"
#include "gromacs/fileio/matio.h"
#include "gromacs/fileio/trxio.h"
#include "gromacs/fileio/xvgr.h"
#include "gromacs/gmxana/cmat.h"
#include "gromacs/gmxana/gmx_ana.h"
#include "gromacs/gmxana/princ.h"
#include "gromacs/legacyheaders/copyrite.h"
#include "gromacs/legacyheaders/types/ifunc.h"
#include "gromacs/math/do_fit.h"
#include "gromacs/math/vec.h"
#include "gromacs/pbcutil/rmpbc.h"
#include "gromacs/topology/index.h"
#include "gromacs/topology/topology.h"
#include "gromacs/utility/arraysize.h"
#include "gromacs/utility/fatalerror.h"
#include "gromacs/utility/futil.h"
#include "gromacs/utility/smalloc.h"

static void norm_princ(t_atoms *atoms, int isize, atom_id *index, int natoms,
                       rvec *x)
{
    int  i, m;
    rvec princ, vec;

    /* equalize principal components: */
    /* orient principal axes, get principal components */
    orient_princ(atoms, isize, index, natoms, x, NULL, princ);

    /* calc our own principal components */
    clear_rvec(vec);
    for (m = 0; m < DIM; m++)
    {
        for (i = 0; i < isize; i++)
        {
            vec[m] += sqr(x[index[i]][m]);
        }
        vec[m] = std::sqrt(vec[m] / isize);
        /* calculate scaling constants */
        vec[m] = 1.0 / (std::sqrt(3.0) * vec[m]);
    }

    /* scale coordinates */
    for (i = 0; i < natoms; i++)
    {
        for (m = 0; m < DIM; m++)
        {
            x[i][m] *= vec[m];
        }
    }
}

int gmx_rms(int argc, char *argv[])
{
    const char     *desc[] =
    {
        "[THISMODULE] compares two structures by computing the root mean square",
        "deviation (RMSD), the size-independent [GRK]rho[grk] similarity parameter",
        "([TT]rho[tt]) or the scaled [GRK]rho[grk] ([TT]rhosc[tt]), ",
        "see Maiorov & Crippen, Proteins [BB]22[bb], 273 (1995).",
        "This is selected by [TT]-what[tt].[PAR]"

        "Each structure from a trajectory ([TT]-f[tt]) is compared to a",
        "reference structure. The reference structure",
        "is taken from the structure file ([TT]-s[tt]).[PAR]",

        "With option [TT]-mir[tt] also a comparison with the mirror image of",
        "the reference structure is calculated.",
        "This is useful as a reference for 'significant' values, see",
        "Maiorov & Crippen, Proteins [BB]22[bb], 273 (1995).[PAR]",

        "Option [TT]-prev[tt] produces the comparison with a previous frame",
        "the specified number of frames ago.[PAR]",

        "Option [TT]-m[tt] produces a matrix in [REF].xpm[ref] format of",
        "comparison values of each structure in the trajectory with respect to",
        "each other structure. This file can be visualized with for instance",
        "[TT]xv[tt] and can be converted to postscript with [gmx-xpm2ps].[PAR]",

        "Option [TT]-fit[tt] controls the least-squares fitting of",
        "the structures on top of each other: complete fit (rotation and",
        "translation), translation only, or no fitting at all.[PAR]",

        "Option [TT]-mw[tt] controls whether mass weighting is done or not.",
        "If you select the option (default) and ",
        "supply a valid [REF].tpr[ref] file masses will be taken from there, ",
        "otherwise the masses will be deduced from the [TT]atommass.dat[tt] file in",
        "[TT]GMXLIB[tt]. This is fine for proteins, but not",
        "necessarily for other molecules. A default mass of 12.011 amu (carbon)",
        "is assigned to unknown atoms. You can check whether this happend by",
        "turning on the [TT]-debug[tt] flag and inspecting the log file.[PAR]",

        "With [TT]-f2[tt], the 'other structures' are taken from a second",
        "trajectory, this generates a comparison matrix of one trajectory",
        "versus the other.[PAR]",

        "Option [TT]-bin[tt] does a binary dump of the comparison matrix.[PAR]",

        "Option [TT]-bm[tt] produces a matrix of average bond angle deviations",
        "analogously to the [TT]-m[tt] option. Only bonds between atoms in the",
        "comparison group are considered."
    };
    static gmx_bool bPBC              = TRUE, bFitAll = TRUE, bSplit = FALSE;
    static gmx_bool bDeltaLog         = FALSE;
    static int      prev              = 0, freq = 1, freq2 = 1, nlevels = 80, avl = 0;
    static real     rmsd_user_max     = -1, rmsd_user_min = -1, bond_user_max = -1,
                    bond_user_min     = -1, delta_maxy = 0.0;
    /* strings and things for selecting difference method */
    enum
    {
        ewSel, ewRMSD, ewRho, ewRhoSc, ewNR
    };
    int         ewhat;
    const char *what[ewNR + 1] =
    { NULL, "rmsd", "rho", "rhosc", NULL };
    const char *whatname[ewNR] =
    { NULL, "RMSD", "Rho", "Rho sc" };
    const char *whatlabel[ewNR] =
    { NULL, "RMSD (nm)", "Rho", "Rho sc" };
    const char *whatxvgname[ewNR] =
    { NULL, "RMSD", "\\8r\\4", "\\8r\\4\\ssc\\N" };
    const char *whatxvglabel[ewNR] =
    { NULL, "RMSD (nm)", "\\8r\\4", "\\8r\\4\\ssc\\N" };
    /* strings and things for fitting methods */
    enum
    {
        efSel, efFit, efReset, efNone, efNR
    };
    int             efit;
    const char     *fit[efNR + 1] =
    { NULL, "rot+trans", "translation", "none", NULL };
    const char     *fitgraphlabel[efNR + 1] =
    { NULL, "lsq fit", "translational fit", "no fit" };
    static int      nrms          = 1;
    static gmx_bool bMassWeighted = TRUE;
    t_pargs         pa[]          =
    {
        { "-what", FALSE, etENUM,
          { what }, "Structural difference measure" },
        { "-pbc", FALSE, etBOOL,
          { &bPBC }, "PBC check" },
        { "-fit", FALSE, etENUM,
          { fit }, "Fit to reference structure" },
        { "-prev", FALSE, etINT,
          { &prev }, "Compare with previous frame" },
        { "-split", FALSE, etBOOL,
          { &bSplit }, "Split graph where time is zero" },
        { "-fitall", FALSE, etBOOL,
          { &bFitAll }, "HIDDENFit all pairs of structures in matrix" },
        { "-skip", FALSE, etINT,
          { &freq }, "Only write every nr-th frame to matrix" },
        { "-skip2", FALSE, etINT,
          { &freq2 }, "Only write every nr-th frame to matrix" },
        { "-max", FALSE, etREAL,
          { &rmsd_user_max }, "Maximum level in comparison matrix" },
        { "-min", FALSE, etREAL,
          { &rmsd_user_min }, "Minimum level in comparison matrix" },
        { "-bmax", FALSE, etREAL,
          { &bond_user_max }, "Maximum level in bond angle matrix" },
        { "-bmin", FALSE, etREAL,
          { &bond_user_min }, "Minimum level in bond angle matrix" },
        { "-mw", FALSE, etBOOL,
          { &bMassWeighted }, "Use mass weighting for superposition" },
        { "-nlevels", FALSE, etINT,
          { &nlevels }, "Number of levels in the matrices" },
        { "-ng", FALSE, etINT,
          { &nrms }, "Number of groups to compute RMS between" },
        { "-dlog", FALSE, etBOOL,
          { &bDeltaLog },
          "HIDDENUse a log x-axis in the delta t matrix" },
        { "-dmax", FALSE, etREAL,
          { &delta_maxy }, "HIDDENMaximum level in delta matrix" },
        { "-aver", FALSE, etINT,
          { &avl },
          "HIDDENAverage over this distance in the RMSD matrix" }
    };
    int             natoms_trx, natoms_trx2, natoms;
    int             i, j, k, m, teller, teller2, tel_mat, tel_mat2;
#define NFRAME 5000
    int             maxframe = NFRAME, maxframe2 = NFRAME;
    real            t, *w_rls, *w_rms, *w_rls_m = NULL, *w_rms_m = NULL;
    gmx_bool        bNorm, bAv, bFreq2, bFile2, bMat, bBond, bDelta, bMirror, bMass;
    gmx_bool        bFit, bReset;
    t_topology      top;
    int             ePBC;
    t_iatom        *iatom = NULL;

    matrix          box = {{0}};
    rvec           *x, *xp, *xm = NULL, **mat_x = NULL, **mat_x2, *mat_x2_j = NULL, vec1,
                    vec2;
    t_trxstatus    *status;
    char            buf[256], buf2[256];
    int             ncons = 0;
    FILE           *fp;
    real            rlstot = 0, **rls, **rlsm = NULL, *time, *time2, *rlsnorm = NULL,
    **rmsd_mat             = NULL, **bond_mat = NULL, *axis, *axis2, *del_xaxis,
    *del_yaxis, rmsd_max, rmsd_min, rmsd_avg, bond_max, bond_min, ang;
    real            **rmsdav_mat = NULL, av_tot, weight, weight_tot;
    real            **delta      = NULL, delta_max, delta_scalex = 0, delta_scaley = 0,
    *delta_tot;
    int               delta_xsize = 0, del_lev = 100, mx, my, abs_my;
    gmx_bool          bA1, bA2, bPrev, bTop, *bInMat = NULL;
    int               ifit, *irms, ibond = 0, *ind_bond1 = NULL, *ind_bond2 = NULL, n_ind_m =
        0;
    atom_id          *ind_fit, **ind_rms, *ind_m = NULL, *rev_ind_m = NULL, *ind_rms_m =
        NULL;
    char             *gn_fit, **gn_rms;
    t_rgb             rlo, rhi;
    gmx_output_env_t *oenv;
    gmx_rmpbc_t       gpbc = NULL;

    t_filenm          fnm[] =
    {
        { efTPS, NULL, NULL, ffREAD },
        { efTRX, "-f", NULL, ffREAD },
        { efTRX, "-f2", NULL, ffOPTRD },
        { efNDX, NULL, NULL, ffOPTRD },
        { efXVG, NULL, "rmsd", ffWRITE },
        { efXVG, "-mir", "rmsdmir", ffOPTWR },
        { efXVG, "-a", "avgrp", ffOPTWR },
        { efXVG, "-dist", "rmsd-dist", ffOPTWR },
        { efXPM, "-m", "rmsd", ffOPTWR },
        { efDAT, "-bin", "rmsd", ffOPTWR },
        { efXPM, "-bm", "bond", ffOPTWR }
    };
#define NFILE asize(fnm)

    if (!parse_common_args(&argc, argv, PCA_CAN_TIME | PCA_TIME_UNIT | PCA_CAN_VIEW,
                           NFILE, fnm, asize(pa), pa, asize(desc), desc, 0, NULL,
                           &oenv))
    {
        return 0;
    }
    /* parse enumerated options: */
    ewhat = nenum(what);
    if (ewhat == ewRho || ewhat == ewRhoSc)
    {
        please_cite(stdout, "Maiorov95");
    }
    efit   = nenum(fit);
    bFit   = efit == efFit;
    bReset = efit == efReset;
    if (bFit)
    {
        bReset = TRUE; /* for fit, reset *must* be set */
    }
    else
    {
        bFitAll = FALSE;
    }

    /* mark active cmdline options */
    bMirror = opt2bSet("-mir", NFILE, fnm); /* calc RMSD vs mirror of ref. */
    bFile2  = opt2bSet("-f2", NFILE, fnm);
    bMat    = opt2bSet("-m", NFILE, fnm);
    bBond   = opt2bSet("-bm", NFILE, fnm);
    bDelta  = (delta_maxy > 0); /* calculate rmsd vs delta t matrix from *
                                 *      your RMSD matrix (hidden option       */
    bNorm   = opt2bSet("-a", NFILE, fnm);
    bFreq2  = opt2parg_bSet("-skip2", asize(pa), pa);
    if (freq <= 0)
    {
        fprintf(stderr, "The number of frames to skip is <= 0. "
                "Writing out all frames.\n\n");
        freq = 1;
    }
    if (!bFreq2)
    {
        freq2 = freq;
    }
    else if (bFile2 && freq2 <= 0)
    {
        fprintf(stderr,
                "The number of frames to skip in second trajectory is <= 0.\n"
                "  Writing out all frames.\n\n");
        freq2 = 1;
    }

    bPrev = (prev > 0);
    if (bPrev)
    {
        fprintf(stderr, "WARNING: using option -prev with large trajectories will\n"
                "         require a lot of memory and could lead to crashes\n");
        prev = abs(prev);
        if (freq != 1)
        {
            fprintf(stderr, "WARNING: option -skip also applies to -prev\n");
        }
    }

    if (bFile2 && !bMat && !bBond)
    {
        fprintf(
                stderr,
                "WARNING: second trajectory (-f2) useless when not calculating matrix (-m/-bm),\n"
                "         will not read from %s\n", opt2fn("-f2", NFILE,
                                                           fnm));
        bFile2 = FALSE;
    }

    if (bDelta)
    {
        bMat = TRUE;
        if (bFile2)
        {
            fprintf(stderr,
                    "WARNING: second trajectory (-f2) useless when making delta matrix,\n"
                    "         will not read from %s\n", opt2fn("-f2",
                                                               NFILE, fnm));
            bFile2 = FALSE;
        }
    }

    bTop = read_tps_conf(ftp2fn(efTPS, NFILE, fnm), &top, &ePBC, &xp,
                         NULL, box, TRUE);
    snew(w_rls, top.atoms.nr);
    snew(w_rms, top.atoms.nr);

    if (!bTop && bBond)
    {
        fprintf(stderr,
                "WARNING: Need a run input file for bond angle matrix,\n"
                "         will not calculate bond angle matrix.\n");
        bBond = FALSE;
    }

    if (bReset)
    {
        fprintf(stderr, "Select group for %s fit\n", bFit ? "least squares"
                : "translational");
        get_index(&(top.atoms), ftp2fn_null(efNDX, NFILE, fnm), 1, &ifit,
                  &ind_fit, &gn_fit);
    }
    else
    {
        ifit = 0;
    }

    if (bReset)
    {
        if (bFit && ifit < 3)
        {
            gmx_fatal(FARGS, "Need >= 3 points to fit!\n" );
        }

        bMass = FALSE;
        for (i = 0; i < ifit; i++)
        {
            if (bMassWeighted)
            {
                w_rls[ind_fit[i]] = top.atoms.atom[ind_fit[i]].m;
            }
            else
            {
                w_rls[ind_fit[i]] = 1;
            }
            bMass = bMass || (top.atoms.atom[ind_fit[i]].m != 0);
        }
        if (!bMass)
        {
            fprintf(stderr, "All masses in the fit group are 0, using masses of 1\n");
            for (i = 0; i < ifit; i++)
            {
                w_rls[ind_fit[i]] = 1;
            }
        }
    }

    if (bMat || bBond)
    {
        nrms = 1;
    }

    snew(gn_rms, nrms);
    snew(ind_rms, nrms);
    snew(irms, nrms);

    fprintf(stderr, "Select group%s for %s calculation\n",
            (nrms > 1) ? "s" : "", whatname[ewhat]);
    get_index(&(top.atoms), ftp2fn_null(efNDX, NFILE, fnm),
              nrms, irms, ind_rms, gn_rms);

    if (bNorm)
    {
        snew(rlsnorm, irms[0]);
    }
    snew(rls, nrms);
    for (j = 0; j < nrms; j++)
    {
        snew(rls[j], maxframe);
    }
    if (bMirror)
    {
        snew(rlsm, nrms);
        for (j = 0; j < nrms; j++)
        {
            snew(rlsm[j], maxframe);
        }
    }
    snew(time, maxframe);
    for (j = 0; j < nrms; j++)
    {
        bMass = FALSE;
        for (i = 0; i < irms[j]; i++)
        {
            if (bMassWeighted)
            {
                w_rms[ind_rms[j][i]] = top.atoms.atom[ind_rms[j][i]].m;
            }
            else
            {
                w_rms[ind_rms[j][i]] = 1.0;
            }
            bMass = bMass || (top.atoms.atom[ind_rms[j][i]].m != 0);
        }
        if (!bMass)
        {
            fprintf(stderr, "All masses in group %d are 0, using masses of 1\n", j);
            for (i = 0; i < irms[j]; i++)
            {
                w_rms[ind_rms[j][i]] = 1;
            }
        }
    }
    /* Prepare reference frame */
    if (bPBC)
    {
        gpbc = gmx_rmpbc_init(&top.idef, ePBC, top.atoms.nr);
        gmx_rmpbc(gpbc, top.atoms.nr, box, xp);
    }
    if (bReset)
    {
        reset_x(ifit, ind_fit, top.atoms.nr, NULL, xp, w_rls);
    }
    if (bMirror)
    {
        /* generate reference structure mirror image: */
        snew(xm, top.atoms.nr);
        for (i = 0; i < top.atoms.nr; i++)
        {
            copy_rvec(xp[i], xm[i]);
            xm[i][XX] = -xm[i][XX];
        }
    }
    if (ewhat == ewRhoSc)
    {
        norm_princ(&top.atoms, ifit, ind_fit, top.atoms.nr, xp);
    }

    /* read first frame */
    natoms_trx = read_first_x(oenv, &status, opt2fn("-f", NFILE, fnm), &t, &x, box);
    if (natoms_trx != top.atoms.nr)
    {
        fprintf(stderr,
                "\nWARNING: topology has %d atoms, whereas trajectory has %d\n",
                top.atoms.nr, natoms_trx);
    }
    natoms = std::min(top.atoms.nr, natoms_trx);
    if (bMat || bBond || bPrev)
    {
        snew(mat_x, NFRAME);

        if (bPrev)
        {
            /* With -prev we use all atoms for simplicity */
            n_ind_m = natoms;
        }
        else
        {
            /* Check which atoms we need (fit/rms) */
            snew(bInMat, natoms);
            for (i = 0; i < ifit; i++)
            {
                bInMat[ind_fit[i]] = TRUE;
            }
            n_ind_m = ifit;
            for (i = 0; i < irms[0]; i++)
            {
                if (!bInMat[ind_rms[0][i]])
                {
                    bInMat[ind_rms[0][i]] = TRUE;
                    n_ind_m++;
                }
            }
        }
        /* Make an index of needed atoms */
        snew(ind_m, n_ind_m);
        snew(rev_ind_m, natoms);
        j = 0;
        for (i = 0; i < natoms; i++)
        {
            if (bPrev || bInMat[i])
            {
                ind_m[j]     = i;
                rev_ind_m[i] = j;
                j++;
            }
        }
        snew(w_rls_m, n_ind_m);
        snew(ind_rms_m, irms[0]);
        snew(w_rms_m, n_ind_m);
        for (i = 0; i < ifit; i++)
        {
            w_rls_m[rev_ind_m[ind_fit[i]]] = w_rls[ind_fit[i]];
        }
        for (i = 0; i < irms[0]; i++)
        {
            ind_rms_m[i]          = rev_ind_m[ind_rms[0][i]];
            w_rms_m[ind_rms_m[i]] = w_rms[ind_rms[0][i]];
        }
        sfree(bInMat);
    }

    if (bBond)
    {
        ncons = 0;
        for (k = 0; k < F_NRE; k++)
        {
            if (IS_CHEMBOND(k))
            {
                ncons += top.idef.il[k].nr/3;
            }
        }
        fprintf(stderr, "Found %d bonds in topology\n", ncons);
        snew(ind_bond1, ncons);
        snew(ind_bond2, ncons);
        ibond = 0;
        for (k = 0; k < F_NRE; k++)
        {
            if (IS_CHEMBOND(k))
            {
                iatom = top.idef.il[k].iatoms;
                ncons = top.idef.il[k].nr/3;
                for (i = 0; i < ncons; i++)
                {
                    bA1 = FALSE;
                    bA2 = FALSE;
                    for (j = 0; j < irms[0]; j++)
                    {
                        if (iatom[3*i+1] == ind_rms[0][j])
                        {
                            bA1 = TRUE;
                        }
                        if (iatom[3*i+2] == ind_rms[0][j])
                        {
                            bA2 = TRUE;
                        }
                    }
                    if (bA1 && bA2)
                    {
                        ind_bond1[ibond] = rev_ind_m[iatom[3*i+1]];
                        ind_bond2[ibond] = rev_ind_m[iatom[3*i+2]];
                        ibond++;
                    }
                }
            }
        }
        fprintf(stderr, "Using %d bonds for bond angle matrix\n", ibond);
        if (ibond == 0)
        {
            gmx_fatal(FARGS, "0 bonds found");
        }
    }

    /* start looping over frames: */
    tel_mat = 0;
    teller  = 0;
    do
    {
        if (bPBC)
        {
            gmx_rmpbc(gpbc, natoms, box, x);
        }

        if (bReset)
        {
            reset_x(ifit, ind_fit, natoms, NULL, x, w_rls);
        }
        if (ewhat == ewRhoSc)
        {
            norm_princ(&top.atoms, ifit, ind_fit, natoms, x);
        }

        if (bFit)
        {
            /*do the least squares fit to original structure*/
            do_fit(natoms, w_rls, xp, x);
        }

        if (teller % freq == 0)
        {
            /* keep frame for matrix calculation */
            if (bMat || bBond || bPrev)
            {
                if (tel_mat >= NFRAME)
                {
                    srenew(mat_x, tel_mat+1);
                }
                snew(mat_x[tel_mat], n_ind_m);
                for (i = 0; i < n_ind_m; i++)
                {
                    copy_rvec(x[ind_m[i]], mat_x[tel_mat][i]);
                }
            }
            tel_mat++;
        }

        /*calculate energy of root_least_squares*/
        if (bPrev)
        {
            j = tel_mat-prev-1;
            if (j < 0)
            {
                j = 0;
            }
            for (i = 0; i < n_ind_m; i++)
            {
                copy_rvec(mat_x[j][i], xp[ind_m[i]]);
            }
            if (bReset)
            {
                reset_x(ifit, ind_fit, natoms, NULL, xp, w_rls);
            }
            if (bFit)
            {
                do_fit(natoms, w_rls, x, xp);
            }
        }
        for (j = 0; (j < nrms); j++)
        {
            rls[j][teller] =
                calc_similar_ind(ewhat != ewRMSD, irms[j], ind_rms[j], w_rms, x, xp);
        }
        if (bNorm)
        {
            for (j = 0; (j < irms[0]); j++)
            {
                rlsnorm[j] +=
                    calc_similar_ind(ewhat != ewRMSD, 1, &(ind_rms[0][j]), w_rms, x, xp);
            }
        }

        if (bMirror)
        {
            if (bFit)
            {
                /*do the least squares fit to mirror of original structure*/
                do_fit(natoms, w_rls, xm, x);
            }

            for (j = 0; j < nrms; j++)
            {
                rlsm[j][teller] =
                    calc_similar_ind(ewhat != ewRMSD, irms[j], ind_rms[j], w_rms, x, xm);
            }
        }
        time[teller] = output_env_conv_time(oenv, t);

        teller++;
        if (teller >= maxframe)
        {
            maxframe += NFRAME;
            srenew(time, maxframe);
            for (j = 0; (j < nrms); j++)
            {
                srenew(rls[j], maxframe);
            }
            if (bMirror)
            {
                for (j = 0; (j < nrms); j++)
                {
                    srenew(rlsm[j], maxframe);
                }
            }
        }
    }
    while (read_next_x(oenv, status, &t, x, box));
    close_trj(status);

    if (bFile2)
    {
        snew(time2, maxframe2);

        fprintf(stderr, "\nWill read second trajectory file\n");
        snew(mat_x2, NFRAME);
        natoms_trx2 =
            read_first_x(oenv, &status, opt2fn("-f2", NFILE, fnm), &t, &x, box);
        if (natoms_trx2 != natoms_trx)
        {
            gmx_fatal(FARGS,
                      "Second trajectory (%d atoms) does not match the first one"
                      " (%d atoms)", natoms_trx2, natoms_trx);
        }
        tel_mat2 = 0;
        teller2  = 0;
        do
        {
            if (bPBC)
            {
                gmx_rmpbc(gpbc, natoms, box, x);
            }

            if (bReset)
            {
                reset_x(ifit, ind_fit, natoms, NULL, x, w_rls);
            }
            if (ewhat == ewRhoSc)
            {
                norm_princ(&top.atoms, ifit, ind_fit, natoms, x);
            }

            if (bFit)
            {
                /*do the least squares fit to original structure*/
                do_fit(natoms, w_rls, xp, x);
            }

            if (teller2 % freq2 == 0)
            {
                /* keep frame for matrix calculation */
                if (bMat)
                {
                    if (tel_mat2 >= NFRAME)
                    {
                        srenew(mat_x2, tel_mat2+1);
                    }
                    snew(mat_x2[tel_mat2], n_ind_m);
                    for (i = 0; i < n_ind_m; i++)
                    {
                        copy_rvec(x[ind_m[i]], mat_x2[tel_mat2][i]);
                    }
                }
                tel_mat2++;
            }

            time2[teller2] = output_env_conv_time(oenv, t);

            teller2++;
            if (teller2 >= maxframe2)
            {
                maxframe2 += NFRAME;
                srenew(time2, maxframe2);
            }
        }
        while (read_next_x(oenv, status, &t, x, box));
        close_trj(status);
    }
    else
    {
        mat_x2   = mat_x;
        time2    = time;
        tel_mat2 = tel_mat;
        freq2    = freq;
    }
    gmx_rmpbc_done(gpbc);

    if (bMat || bBond)
    {
        /* calculate RMS matrix */
        fprintf(stderr, "\n");
        if (bMat)
        {
            fprintf(stderr, "Building %s matrix, %dx%d elements\n",
                    whatname[ewhat], tel_mat, tel_mat2);
            snew(rmsd_mat, tel_mat);
        }
        if (bBond)
        {
            fprintf(stderr, "Building bond angle matrix, %dx%d elements\n",
                    tel_mat, tel_mat2);
            snew(bond_mat, tel_mat);
        }
        snew(axis, tel_mat);
        snew(axis2, tel_mat2);
        rmsd_max = 0;
        if (bFile2)
        {
            rmsd_min = 1e10;
        }
        else
        {
            rmsd_min = 0;
        }
        rmsd_avg = 0;
        bond_max = 0;
        bond_min = 1e10;
        for (j = 0; j < tel_mat2; j++)
        {
            axis2[j] = time2[freq2*j];
        }
        if (bDelta)
        {
            if (bDeltaLog)
            {
                delta_scalex = 8.0/std::log(2.0);
                delta_xsize  = static_cast<int>(std::log(static_cast<real>(tel_mat/2))*delta_scalex+0.5)+1;
            }
            else
            {
                delta_xsize = tel_mat/2;
            }
            delta_scaley = 1.0/delta_maxy;
            snew(delta, delta_xsize);
            for (j = 0; j < delta_xsize; j++)
            {
                snew(delta[j], del_lev+1);
            }
            if (avl > 0)
            {
                snew(rmsdav_mat, tel_mat);
                for (j = 0; j < tel_mat; j++)
                {
                    snew(rmsdav_mat[j], tel_mat);
                }
            }
        }

        if (bFitAll)
        {
            snew(mat_x2_j, natoms);
        }
        for (i = 0; i < tel_mat; i++)
        {
            axis[i] = time[freq*i];
            fprintf(stderr, "\r element %5d; time %5.2f  ", i, axis[i]);
            if (bMat)
            {
                snew(rmsd_mat[i], tel_mat2);
            }
            if (bBond)
            {
                snew(bond_mat[i], tel_mat2);
            }
            for (j = 0; j < tel_mat2; j++)
            {
                if (bFitAll)
                {
                    for (k = 0; k < n_ind_m; k++)
                    {
                        copy_rvec(mat_x2[j][k], mat_x2_j[k]);
                    }
                    do_fit(n_ind_m, w_rls_m, mat_x[i], mat_x2_j);
                }
                else
                {
                    mat_x2_j = mat_x2[j];
                }
                if (bMat)
                {
                    if (bFile2 || (i < j))
                    {
                        rmsd_mat[i][j] =
                            calc_similar_ind(ewhat != ewRMSD, irms[0], ind_rms_m,
                                             w_rms_m, mat_x[i], mat_x2_j);
                        if (rmsd_mat[i][j] > rmsd_max)
                        {
                            rmsd_max = rmsd_mat[i][j];
                        }
                        if (rmsd_mat[i][j] < rmsd_min)
                        {
                            rmsd_min = rmsd_mat[i][j];
                        }
                        rmsd_avg += rmsd_mat[i][j];
                    }
                    else
                    {
                        rmsd_mat[i][j] = rmsd_mat[j][i];
                    }
                }
                if (bBond)
                {
                    if (bFile2 || (i <= j))
                    {
                        ang = 0.0;
                        for (m = 0; m < ibond; m++)
                        {
                            rvec_sub(mat_x[i][ind_bond1[m]], mat_x[i][ind_bond2[m]], vec1);
                            rvec_sub(mat_x2_j[ind_bond1[m]], mat_x2_j[ind_bond2[m]], vec2);
                            ang += std::acos(cos_angle(vec1, vec2));
                        }
                        bond_mat[i][j] = ang*180.0/(M_PI*ibond);
                        if (bond_mat[i][j] > bond_max)
                        {
                            bond_max = bond_mat[i][j];
                        }
                        if (bond_mat[i][j] < bond_min)
                        {
                            bond_min = bond_mat[i][j];
                        }
                    }
                    else
                    {
                        bond_mat[i][j] = bond_mat[j][i];
                    }
                }
            }
        }
        if (bFile2)
        {
            rmsd_avg /= tel_mat*tel_mat2;
        }
        else
        {
            rmsd_avg /= tel_mat*(tel_mat - 1)/2;
        }
        if (bMat && (avl > 0))
        {
            rmsd_max = 0.0;
            rmsd_min = 0.0;
            rmsd_avg = 0.0;
            for (j = 0; j < tel_mat-1; j++)
            {
                for (i = j+1; i < tel_mat; i++)
                {
                    av_tot     = 0;
                    weight_tot = 0;
                    for (my = -avl; my <= avl; my++)
                    {
                        if ((j+my >= 0) && (j+my < tel_mat))
                        {
                            abs_my = std::abs(my);
                            for (mx = -avl; mx <= avl; mx++)
                            {
                                if ((i+mx >= 0) && (i+mx < tel_mat))
                                {
                                    weight      = avl+1.0-std::max(std::abs(mx), abs_my);
                                    av_tot     += weight*rmsd_mat[i+mx][j+my];
                                    weight_tot += weight;
                                }
                            }
                        }
                    }
                    rmsdav_mat[i][j] = av_tot/weight_tot;
                    rmsdav_mat[j][i] = rmsdav_mat[i][j];
                    if (rmsdav_mat[i][j] > rmsd_max)
                    {
                        rmsd_max = rmsdav_mat[i][j];
                    }
                }
            }
            rmsd_mat = rmsdav_mat;
        }

        if (bMat)
        {
            fprintf(stderr, "\n%s: Min %f, Max %f, Avg %f\n",
                    whatname[ewhat], rmsd_min, rmsd_max, rmsd_avg);
            rlo.r = 1; rlo.g = 1; rlo.b = 1;
            rhi.r = 0; rhi.g = 0; rhi.b = 0;
            if (rmsd_user_max != -1)
            {
                rmsd_max = rmsd_user_max;
            }
            if (rmsd_user_min != -1)
            {
                rmsd_min = rmsd_user_min;
            }
            if ((rmsd_user_max !=  -1) || (rmsd_user_min != -1))
            {
                fprintf(stderr, "Min and Max value set to resp. %f and %f\n",
                        rmsd_min, rmsd_max);
            }
            sprintf(buf, "%s %s matrix", gn_rms[0], whatname[ewhat]);
            write_xpm(opt2FILE("-m", NFILE, fnm, "w"), 0, buf, whatlabel[ewhat],
                      output_env_get_time_label(oenv), output_env_get_time_label(oenv), tel_mat, tel_mat2,
                      axis, axis2, rmsd_mat, rmsd_min, rmsd_max, rlo, rhi, &nlevels);
            /* Print the distribution of RMSD values */
            if (opt2bSet("-dist", NFILE, fnm))
            {
                low_rmsd_dist(opt2fn("-dist", NFILE, fnm), rmsd_max, tel_mat, rmsd_mat, oenv);
            }

            if (bDelta)
            {
                snew(delta_tot, delta_xsize);
                for (j = 0; j < tel_mat-1; j++)
                {
                    for (i = j+1; i < tel_mat; i++)
                    {
                        mx = i-j;
                        if (mx < tel_mat/2)
                        {
                            if (bDeltaLog)
                            {
                                mx = static_cast<int>(std::log(static_cast<real>(mx))*delta_scalex+0.5);
                            }
                            my             = static_cast<int>(rmsd_mat[i][j]*delta_scaley*del_lev+0.5);
                            delta_tot[mx] += 1.0;
                            if ((rmsd_mat[i][j] >= 0) && (rmsd_mat[i][j] <= delta_maxy))
                            {
                                delta[mx][my] += 1.0;
                            }
                        }
                    }
                }
                delta_max = 0;
                for (i = 0; i < delta_xsize; i++)
                {
                    if (delta_tot[i] > 0.0)
                    {
                        delta_tot[i] = 1.0/delta_tot[i];
                        for (j = 0; j <= del_lev; j++)
                        {
                            delta[i][j] *= delta_tot[i];
                            if (delta[i][j] > delta_max)
                            {
                                delta_max = delta[i][j];
                            }
                        }
                    }
                }
                fprintf(stderr, "Maximum in delta matrix: %f\n", delta_max);
                snew(del_xaxis, delta_xsize);
                snew(del_yaxis, del_lev+1);
                for (i = 0; i < delta_xsize; i++)
                {
                    del_xaxis[i] = axis[i]-axis[0];
                }
                for (i = 0; i < del_lev+1; i++)
                {
                    del_yaxis[i] = delta_maxy*i/del_lev;
                }
                sprintf(buf, "%s %s vs. delta t", gn_rms[0], whatname[ewhat]);
                fp = gmx_ffopen("delta.xpm", "w");
                write_xpm(fp, 0, buf, "density", output_env_get_time_label(oenv), whatlabel[ewhat],
                          delta_xsize, del_lev+1, del_xaxis, del_yaxis,
                          delta, 0.0, delta_max, rlo, rhi, &nlevels);
                gmx_ffclose(fp);
            }
            if (opt2bSet("-bin", NFILE, fnm))
            {
                /* NB: File must be binary if we use fwrite */
                fp = ftp2FILE(efDAT, NFILE, fnm, "wb");
                for (i = 0; i < tel_mat; i++)
                {
                    if (static_cast<int>(fwrite(rmsd_mat[i], sizeof(**rmsd_mat), tel_mat2, fp)) != tel_mat2)
                    {
                        gmx_fatal(FARGS, "Error writing to output file");
                    }
                }
                gmx_ffclose(fp);
            }
        }
        if (bBond)
        {
            fprintf(stderr, "\nMin. angle: %f, Max. angle: %f\n", bond_min, bond_max);
            if (bond_user_max != -1)
            {
                bond_max = bond_user_max;
            }
            if (bond_user_min != -1)
            {
                bond_min = bond_user_min;
            }
            if ((bond_user_max !=  -1) || (bond_user_min != -1))
            {
                fprintf(stderr, "Bond angle Min and Max set to:\n"
                        "Min. angle: %f, Max. angle: %f\n", bond_min, bond_max);
            }
            rlo.r = 1; rlo.g = 1; rlo.b = 1;
            rhi.r = 0; rhi.g = 0; rhi.b = 0;
            sprintf(buf, "%s av. bond angle deviation", gn_rms[0]);
            write_xpm(opt2FILE("-bm", NFILE, fnm, "w"), 0, buf, "degrees",
                      output_env_get_time_label(oenv), output_env_get_time_label(oenv), tel_mat, tel_mat2,
                      axis, axis2, bond_mat, bond_min, bond_max, rlo, rhi, &nlevels);
        }
    }

    bAv = opt2bSet("-a", NFILE, fnm);

    /* Write the RMSD's to file */
    if (!bPrev)
    {
        sprintf(buf, "%s", whatxvgname[ewhat]);
    }
    else
    {
        sprintf(buf, "%s with frame %g %s ago", whatxvgname[ewhat],
                time[prev*freq]-time[0], output_env_get_time_label(oenv));
    }
    fp = xvgropen(opt2fn("-o", NFILE, fnm), buf, output_env_get_xvgr_tlabel(oenv),
                  whatxvglabel[ewhat], oenv);
    if (output_env_get_print_xvgr_codes(oenv))
    {
        fprintf(fp, "@ subtitle \"%s%s after %s%s%s\"\n",
                (nrms == 1) ? "" : "of ", gn_rms[0], fitgraphlabel[efit],
                bFit     ? " to " : "", bFit ? gn_fit : "");
    }
    if (nrms != 1)
    {
        xvgr_legend(fp, nrms, (const char**)gn_rms, oenv);
    }
    for (i = 0; (i < teller); i++)
    {
        if (bSplit && i > 0 &&
            std::abs(time[bPrev ? freq*i : i]/output_env_get_time_factor(oenv)) < 1e-5)
        {
            fprintf(fp, "%s\n", output_env_get_print_xvgr_codes(oenv) ? "&" : "");
        }
        fprintf(fp, "%12.7f", time[bPrev ? freq*i : i]);
        for (j = 0; (j < nrms); j++)
        {
            fprintf(fp, " %12.7f", rls[j][i]);
            if (bAv)
            {
                rlstot += rls[j][i];
            }
        }
        fprintf(fp, "\n");
    }
    xvgrclose(fp);

    if (bMirror)
    {
        /* Write the mirror RMSD's to file */
        sprintf(buf, "%s with Mirror", whatxvgname[ewhat]);
        sprintf(buf2, "Mirror %s", whatxvglabel[ewhat]);
        fp = xvgropen(opt2fn("-mir", NFILE, fnm), buf, output_env_get_xvgr_tlabel(oenv),
                      buf2, oenv);
        if (nrms == 1)
        {
            if (output_env_get_print_xvgr_codes(oenv))
            {
                fprintf(fp, "@ subtitle \"of %s after lsq fit to mirror of %s\"\n",
                        gn_rms[0], bFit ? gn_fit : "");
            }
        }
        else
        {
            if (output_env_get_print_xvgr_codes(oenv))
            {
                fprintf(fp, "@ subtitle \"after lsq fit to mirror %s\"\n", bFit ? gn_fit : "");
            }
            xvgr_legend(fp, nrms, (const char**)gn_rms, oenv);
        }
        for (i = 0; (i < teller); i++)
        {
            if (bSplit && i > 0 && std::abs(time[i]) < 1e-5)
            {
                fprintf(fp, "%s\n", output_env_get_print_xvgr_codes(oenv) ? "&" : "");
            }
            fprintf(fp, "%12.7f", time[i]);
            for (j = 0; (j < nrms); j++)
            {
                fprintf(fp, " %12.7f", rlsm[j][i]);
            }
            fprintf(fp, "\n");
        }
        xvgrclose(fp);
    }

    if (bAv)
    {
        sprintf(buf, "Average %s", whatxvgname[ewhat]);
        sprintf(buf2, "Average %s", whatxvglabel[ewhat]);
        fp = xvgropen(opt2fn("-a", NFILE, fnm), buf, "Residue", buf2, oenv);
        for (j = 0; (j < nrms); j++)
        {
            fprintf(fp, "%10d  %10g\n", j, rlstot/teller);
        }
        xvgrclose(fp);
    }

    if (bNorm)
    {
        fp = xvgropen("aver.xvg", gn_rms[0], "Residue", whatxvglabel[ewhat], oenv);
        for (j = 0; (j < irms[0]); j++)
        {
            fprintf(fp, "%10d  %10g\n", j, rlsnorm[j]/teller);
        }
        xvgrclose(fp);
    }
    do_view(oenv, opt2fn_null("-a", NFILE, fnm), "-graphtype bar");
    do_view(oenv, opt2fn("-o", NFILE, fnm), NULL);
    do_view(oenv, opt2fn_null("-mir", NFILE, fnm), NULL);
    do_view(oenv, opt2fn_null("-m", NFILE, fnm), NULL);
    do_view(oenv, opt2fn_null("-bm", NFILE, fnm), NULL);
    do_view(oenv, opt2fn_null("-dist", NFILE, fnm), NULL);

    return 0;
}