Introduce SimulatorBuilder

[gromacs.git] / src / gromacs / gmxana / gmx_filter.cpp

/*
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#include "gmxpre.h"

#include <cmath>
#include <cstring>

#include "gromacs/commandline/pargs.h"
#include "gromacs/fileio/confio.h"
#include "gromacs/fileio/trxio.h"
#include "gromacs/gmxana/gmx_ana.h"
#include "gromacs/gmxana/princ.h"
#include "gromacs/math/do_fit.h"
#include "gromacs/math/utilities.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/smalloc.h"

int gmx_filter(int argc, char *argv[])
{
    const char       *desc[] = {
        "[THISMODULE] performs frequency filtering on a trajectory.",
        "The filter shape is cos([GRK]pi[grk] t/A) + 1 from -A to +A, where A is given",
        "by the option [TT]-nf[tt] times the time step in the input trajectory.",
        "This filter reduces fluctuations with period A by 85%, with period",
        "2*A by 50% and with period 3*A by 17% for low-pass filtering.",
        "Both a low-pass and high-pass filtered trajectory can be written.[PAR]",

        "Option [TT]-ol[tt] writes a low-pass filtered trajectory.",
        "A frame is written every [TT]-nf[tt] input frames.",
        "This ratio of filter length and output interval ensures a good",
        "suppression of aliasing of high-frequency motion, which is useful for",
        "making smooth movies. Also averages of properties which are linear",
        "in the coordinates are preserved, since all input frames are weighted",
        "equally in the output.",
        "When all frames are needed, use the [TT]-all[tt] option.[PAR]",

        "Option [TT]-oh[tt] writes a high-pass filtered trajectory.",
        "The high-pass filtered coordinates are added to the coordinates",
        "from the structure file. When using high-pass filtering use [TT]-fit[tt]",
        "or make sure you use a trajectory that has been fitted on",
        "the coordinates in the structure file."
    };

    static int        nf      = 10;
    static gmx_bool   bNoJump = TRUE, bFit = FALSE, bLowAll = FALSE;
    t_pargs           pa[]    = {
        { "-nf", FALSE, etINT, {&nf},
          "Sets the filter length as well as the output interval for low-pass filtering" },
        { "-all", FALSE, etBOOL, {&bLowAll},
          "Write all low-pass filtered frames" },
        { "-nojump", FALSE, etBOOL, {&bNoJump},
          "Remove jumps of atoms across the box" },
        { "-fit", FALSE, etBOOL, {&bFit},
          "Fit all frames to a reference structure" }
    };
    const char       *topfile, *lowfile, *highfile;
    gmx_bool          bTop = FALSE;
    t_topology        top;
    int               ePBC = -1;
    rvec             *xtop;
    matrix            topbox, *box, boxf;
    char             *grpname;
    int               isize;
    int              *index;
    real             *w_rls = nullptr;
    t_trxstatus      *in;
    t_trxstatus      *outl, *outh;
    int               nffr, i, fr, nat, j, d, m;
    int              *ind;
    real              flen, *filt, sum, *t;
    rvec              xcmtop, xcm, **x, *ptr, *xf, *xn, *xp, hbox;
    gmx_output_env_t *oenv;
    gmx_rmpbc_t       gpbc = nullptr;

#define NLEG asize(leg)
    t_filenm fnm[] = {
        { efTRX, "-f", nullptr, ffREAD  },
        { efTPS, nullptr, nullptr, ffOPTRD },
        { efNDX, nullptr, nullptr, ffOPTRD },
        { efTRO, "-ol", "lowpass",  ffOPTWR },
        { efTRO, "-oh", "highpass", ffOPTWR }
    };
#define NFILE asize(fnm)

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

    highfile = opt2fn_null("-oh", NFILE, fnm);
    if (highfile)
    {
        topfile = ftp2fn(efTPS, NFILE, fnm);
        lowfile = opt2fn_null("-ol", NFILE, fnm);
    }
    else
    {
        topfile = ftp2fn_null(efTPS, NFILE, fnm);
        lowfile = opt2fn("-ol", NFILE, fnm);
    }
    if (topfile)
    {
        bTop = read_tps_conf(ftp2fn(efTPS, NFILE, fnm), &top, &ePBC,
                             &xtop, nullptr, topbox, TRUE);
        if (bTop)
        {
            gpbc = gmx_rmpbc_init(&top.idef, ePBC, top.atoms.nr);
            gmx_rmpbc(gpbc, top.atoms.nr, topbox, xtop);
        }
    }

    clear_rvec(xcmtop);
    if (bFit)
    {
        fprintf(stderr, "Select group for least squares fit\n");
        get_index(&top.atoms, ftp2fn_null(efNDX, NFILE, fnm), 1, &isize, &index, &grpname);
        /* Set the weight */
        snew(w_rls, top.atoms.nr);
        for (i = 0; i < isize; i++)
        {
            w_rls[index[i]] = top.atoms.atom[index[i]].m;
        }
        calc_xcm(xtop, isize, index, top.atoms.atom, xcmtop, FALSE);
        for (j = 0; j < top.atoms.nr; j++)
        {
            rvec_dec(xtop[j], xcmtop);
        }
    }

    /* The actual filter length flen can actually be any real number */
    flen = 2*nf;
    /* nffr is the number of frames that we filter over */
    nffr = 2*nf - 1;
    snew(filt, nffr);
    sum = 0;
    for (i = 0; i < nffr; i++)
    {
        filt[i] = std::cos(2*M_PI*(i - nf + 1)/static_cast<real>(flen)) + 1;
        sum    += filt[i];
    }
    fprintf(stdout, "filter weights:");
    for (i = 0; i < nffr; i++)
    {
        filt[i] /= sum;
        fprintf(stdout, " %5.3f", filt[i]);
    }
    fprintf(stdout, "\n");

    snew(t, nffr);
    snew(x, nffr);
    snew(box, nffr);

    nat = read_first_x(oenv, &in, opt2fn("-f", NFILE, fnm),
                       &(t[nffr - 1]), &(x[nffr - 1]), box[nffr - 1]);
    snew(ind, nat);
    for (i = 0; i < nat; i++)
    {
        ind[i] = i;
    }
    /* x[nffr - 1] was already allocated by read_first_x */
    for (i = 0; i < nffr-1; i++)
    {
        snew(x[i], nat);
    }
    snew(xf, nat);
    if (lowfile)
    {
        outl = open_trx(lowfile, "w");
    }
    else
    {
        outl = nullptr;
    }
    if (highfile)
    {
        outh = open_trx(highfile, "w");
    }
    else
    {
        outh = nullptr;
    }

    fr = 0;
    do
    {
        xn = x[nffr - 1];
        if (bNoJump && fr > 0)
        {
            xp = x[nffr - 2];
            for (j = 0; j < nat; j++)
            {
                for (d = 0; d < DIM; d++)
                {
                    hbox[d] = 0.5*box[nffr - 1][d][d];
                }
            }
            for (i = 0; i < nat; i++)
            {
                for (m = DIM-1; m >= 0; m--)
                {
                    if (hbox[m] > 0)
                    {
                        while (xn[i][m] - xp[i][m] <= -hbox[m])
                        {
                            for (d = 0; d <= m; d++)
                            {
                                xn[i][d] += box[nffr - 1][m][d];
                            }
                        }
                        while (xn[i][m] - xp[i][m] > hbox[m])
                        {
                            for (d = 0; d <= m; d++)
                            {
                                xn[i][d] -= box[nffr - 1][m][d];
                            }
                        }
                    }
                }
            }
        }
        if (bTop)
        {
            gmx_rmpbc(gpbc, nat, box[nffr - 1], xn);
        }
        if (bFit)
        {
            calc_xcm(xn, isize, index, top.atoms.atom, xcm, FALSE);
            for (j = 0; j < nat; j++)
            {
                rvec_dec(xn[j], xcm);
            }
            do_fit(nat, w_rls, xtop, xn);
            for (j = 0; j < nat; j++)
            {
                rvec_inc(xn[j], xcmtop);
            }
        }
        if (fr >= nffr && (outh || bLowAll || fr % nf == nf - 1))
        {
            /* Lowpass filtering */
            for (j = 0; j < nat; j++)
            {
                clear_rvec(xf[j]);
            }
            clear_mat(boxf);
            for (i = 0; i < nffr; i++)
            {
                for (j = 0; j < nat; j++)
                {
                    for (d = 0; d < DIM; d++)
                    {
                        xf[j][d] += filt[i]*x[i][j][d];
                    }
                }
                for (j = 0; j < DIM; j++)
                {
                    for (d = 0; d < DIM; d++)
                    {
                        boxf[j][d] += filt[i]*box[i][j][d];
                    }
                }
            }
            if (outl && (bLowAll || fr % nf == nf - 1))
            {
                write_trx(outl, nat, ind, topfile ? &(top.atoms) : nullptr,
                          0, t[nf - 1], bFit ? topbox : boxf, xf, nullptr, nullptr);
            }
            if (outh)
            {
                /* Highpass filtering */
                for (j = 0; j < nat; j++)
                {
                    for (d = 0; d < DIM; d++)
                    {
                        xf[j][d] = xtop[j][d] + x[nf - 1][j][d] - xf[j][d];
                    }
                }
                if (bFit)
                {
                    for (j = 0; j < nat; j++)
                    {
                        rvec_inc(xf[j], xcmtop);
                    }
                }
                for (j = 0; j < DIM; j++)
                {
                    for (d = 0; d < DIM; d++)
                    {
                        boxf[j][d] = topbox[j][d] + box[nf - 1][j][d] - boxf[j][d];
                    }
                }
                write_trx(outh, nat, ind, topfile ? &(top.atoms) : nullptr,
                          0, t[nf - 1], bFit ? topbox : boxf, xf, nullptr, nullptr);
            }
        }
        /* Cycle all the pointer and the box by one */
        ptr = x[0];
        for (i = 0; i < nffr-1; i++)
        {
            t[i] = t[i+1];
            x[i] = x[i+1];
            copy_mat(box[i+1], box[i]);
        }
        x[nffr - 1] = ptr;
        fr++;
    }
    while (read_next_x(oenv, in, &(t[nffr - 1]), x[nffr - 1], box[nffr - 1]));

    if (bTop)
    {
        gmx_rmpbc_done(gpbc);
    }

    if (outh)
    {
        close_trx(outh);
    }
    if (outl)
    {
        close_trx(outl);
    }
    close_trx(in);

    return 0;
}