Introduce SimulatorBuilder

[gromacs.git] / src / gromacs / gmxana / gmx_enemat.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) 2013,2014,2015,2016,2017,2018,2019, 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
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 * in the README & COPYING files - if they are missing, get the
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 */
#include "gmxpre.h"

#include <cmath>
#include <cstring>

#include "gromacs/commandline/pargs.h"
#include "gromacs/fileio/enxio.h"
#include "gromacs/fileio/matio.h"
#include "gromacs/fileio/trxio.h"
#include "gromacs/fileio/xvgr.h"
#include "gromacs/gmxana/gmx_ana.h"
#include "gromacs/gmxana/gstat.h"
#include "gromacs/math/functions.h"
#include "gromacs/math/units.h"
#include "gromacs/math/vec.h"
#include "gromacs/mdlib/energyoutput.h"
#include "gromacs/mdtypes/enerdata.h"
#include "gromacs/mdtypes/md_enums.h"
#include "gromacs/trajectory/energyframe.h"
#include "gromacs/utility/arraysize.h"
#include "gromacs/utility/cstringutil.h"
#include "gromacs/utility/fatalerror.h"
#include "gromacs/utility/futil.h"
#include "gromacs/utility/smalloc.h"
#include "gromacs/utility/strdb.h"


static int search_str2(int nstr, char **str, char *key)
{
    int  i, n;
    int  keylen = std::strlen(key);
    /* Linear search */
    n = 0;
    while ( (n < keylen) && ((key[n] < '0') || (key[n] > '9')) )
    {
        n++;
    }
    for (i = 0; (i < nstr); i++)
    {
        if (gmx_strncasecmp(str[i], key, n) == 0)
        {
            return i;
        }
    }

    return -1;
}

int gmx_enemat(int argc, char *argv[])
{
    const char     *desc[] = {
        "[THISMODULE] extracts an energy matrix from the energy file ([TT]-f[tt]).",
        "With [TT]-groups[tt] a file must be supplied with on each",
        "line a group of atoms to be used. For these groups matrix of",
        "interaction energies will be extracted from the energy file",
        "by looking for energy groups with names corresponding to pairs",
        "of groups of atoms, e.g. if your [TT]-groups[tt] file contains::",
        "",
        "    2",
        "    Protein",
        "    SOL",
        "",
        "then energy groups with names like 'Coul-SR:Protein-SOL' and ",
        "'LJ:Protein-SOL' are expected in the energy file (although",
        "[THISMODULE] is most useful if many groups are analyzed",
        "simultaneously). Matrices for different energy types are written",
        "out separately, as controlled by the",
        "[TT]-[no]coul[tt], [TT]-[no]coulr[tt], [TT]-[no]coul14[tt], ",
        "[TT]-[no]lj[tt], [TT]-[no]lj14[tt], ",
        "[TT]-[no]bham[tt] and [TT]-[no]free[tt] options.",
        "Finally, the total interaction energy energy per group can be ",
        "calculated ([TT]-etot[tt]).[PAR]",

        "An approximation of the free energy can be calculated using:",
        "[MATH]E[SUB]free[sub] = E[SUB]0[sub] + kT [LOG][CHEVRON][EXP](E-E[SUB]0[sub])/kT[exp][chevron][log][math], where '[MATH][CHEVRON][chevron][math]'",
        "stands for time-average. A file with reference free energies",
        "can be supplied to calculate the free energy difference",
        "with some reference state. Group names (e.g. residue names)",
        "in the reference file should correspond to the group names",
        "as used in the [TT]-groups[tt] file, but a appended number",
        "(e.g. residue number) in the [TT]-groups[tt] will be ignored",
        "in the comparison."
    };
    static gmx_bool bSum      = FALSE;
    static gmx_bool bMeanEmtx = TRUE;
    static int      skip      = 0, nlevels = 20;
    static real     cutmax    = 1e20, cutmin = -1e20, reftemp = 300.0;
    static gmx_bool bCoulSR   = TRUE, bCoul14 = FALSE;
    static gmx_bool bLJSR     = TRUE, bLJ14 = FALSE, bBhamSR = FALSE,
                    bFree     = TRUE;
    t_pargs         pa[]      = {
        { "-sum",  FALSE, etBOOL, {&bSum},
          "Sum the energy terms selected rather than display them all" },
        { "-skip", FALSE, etINT,  {&skip},
          "Skip number of frames between data points" },
        { "-mean", FALSE, etBOOL, {&bMeanEmtx},
          "with [TT]-groups[tt] extracts matrix of mean energies instead of "
          "matrix for each timestep" },
        { "-nlevels", FALSE, etINT, {&nlevels}, "number of levels for matrix colors"},
        { "-max", FALSE, etREAL, {&cutmax}, "max value for energies"},
        { "-min", FALSE, etREAL, {&cutmin}, "min value for energies"},
        { "-coulsr", FALSE, etBOOL, {&bCoulSR}, "extract Coulomb SR energies"},
        { "-coul14", FALSE, etBOOL, {&bCoul14}, "extract Coulomb 1-4 energies"},
        { "-ljsr", FALSE, etBOOL, {&bLJSR}, "extract Lennard-Jones SR energies"},
        { "-lj14", FALSE, etBOOL, {&bLJ14}, "extract Lennard-Jones 1-4 energies"},
        { "-bhamsr", FALSE, etBOOL, {&bBhamSR}, "extract Buckingham SR energies"},
        { "-free", FALSE, etBOOL, {&bFree}, "calculate free energy"},
        { "-temp", FALSE, etREAL, {&reftemp},
          "reference temperature for free energy calculation"}
    };
    /* We will define egSP more energy-groups:
       egTotal (total energy) */
#define egTotal egNR
#define egSP 1
    gmx_bool          egrp_use[egNR+egSP];
    ener_file_t       in;
    FILE             *out;
    int               timecheck = 0;
    gmx_enxnm_t      *enm       = nullptr;
    t_enxframe       *fr;
    int               teller = 0;
    real              sum;
    gmx_bool          bCont, bRef;
    gmx_bool          bCutmax, bCutmin;
    real            **eneset, *time = nullptr;
    int              *set, i, j, prevk, k, m = 0, n, nre, nset, nenergy;
    char            **groups = nullptr;
    char              groupname[255], fn[255];
    int               ngroups;
    t_rgb             rlo, rhi, rmid;
    real              emax, emid, emin;
    real           ***emat, **etot, *groupnr;
    double            beta, expE, **e, *eaver, *efree = nullptr, edum;
    char              label[234];
    char            **ereflines, **erefres = nullptr;
    real             *eref  = nullptr, *edif = nullptr;
    int               neref = 0;
    gmx_output_env_t *oenv;

    t_filenm          fnm[] = {
        { efEDR, "-f", nullptr, ffOPTRD },
        { efDAT, "-groups", "groups", ffREAD },
        { efDAT, "-eref",   "eref",   ffOPTRD },
        { efXPM, "-emat",   "emat",   ffWRITE },
        { efXVG, "-etot",   "energy", ffWRITE }
    };
#define NFILE asize(fnm)

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

    for (i = 0; (i < egNR+egSP); i++)
    {
        egrp_use[i] = FALSE;
    }
    egrp_use[egCOULSR] = bCoulSR;
    egrp_use[egLJSR]   = bLJSR;
    egrp_use[egBHAMSR] = bBhamSR;
    egrp_use[egCOUL14] = bCoul14;
    egrp_use[egLJ14]   = bLJ14;
    egrp_use[egTotal]  = TRUE;

    bRef = opt2bSet("-eref", NFILE, fnm);
    in   = open_enx(ftp2fn(efEDR, NFILE, fnm), "r");
    do_enxnms(in, &nre, &enm);

    if (nre == 0)
    {
        gmx_fatal(FARGS, "No energies!\n");
    }

    bCutmax = opt2parg_bSet("-max", asize(pa), pa);
    bCutmin = opt2parg_bSet("-min", asize(pa), pa);

    nenergy = 0;

    /* Read groupnames from input file and construct selection of
       energy groups from it*/

    fprintf(stderr, "Will read groupnames from inputfile\n");
    ngroups = get_lines(opt2fn("-groups", NFILE, fnm), &groups);
    fprintf(stderr, "Read %d groups\n", ngroups);
    snew(set, static_cast<size_t>(gmx::square(ngroups)*egNR/2));
    n     = 0;
    prevk = 0;
    for (i = 0; (i < ngroups); i++)
    {
        for (j = i; (j < ngroups); j++)
        {
            for (m = 0; (m < egNR); m++)
            {
                if (egrp_use[m])
                {
                    sprintf(groupname, "%s:%s-%s", egrp_nm[m], groups[i], groups[j]);
                    bool foundMatch = false;
                    for (k = prevk; (k < prevk+nre); k++)
                    {
                        if (std::strcmp(enm[k % nre].name, groupname) == 0)
                        {
                            set[n++]   = k;
                            foundMatch = true;
                            break;
                        }
                    }
                    if (!foundMatch)
                    {
                        fprintf(stderr, "WARNING! could not find group %s (%d,%d) "
                                "in energy file\n", groupname, i, j);
                    }
                    else
                    {
                        prevk = k;
                    }
                }
            }
        }
    }
    fprintf(stderr, "\n");
    if (n == 0)
    {
        // Return an error, can't do what the user asked for
        fprintf(stderr,
                "None of the specified energy groups were found in this .edr file.\n"
                "Perhaps you used the wrong groups, the wrong files, or didn't use a .tpr\n"
                "that was made from an .mdp file that specified these energy groups.\n");
        return 1;
    }
    nset = n;
    snew(eneset, nset+1);
    fprintf(stderr, "Will select half-matrix of energies with %d elements\n", n);

    /* Start reading energy frames */
    snew(fr, 1);
    do
    {
        do
        {
            bCont = do_enx(in, fr);
            if (bCont)
            {
                timecheck = check_times(fr->t);
            }
        }
        while (bCont && (timecheck < 0));

        if (timecheck == 0)
        {
#define DONTSKIP(cnt) (skip) ? (((cnt) % skip) == 0) : TRUE

            if (bCont)
            {
                fprintf(stderr, "\rRead frame: %d, Time: %.3f", teller, fr->t);
                fflush(stderr);

                if ((nenergy % 1000) == 0)
                {
                    srenew(time, nenergy+1000);
                    for (i = 0; (i <= nset); i++)
                    {
                        srenew(eneset[i], nenergy+1000);
                    }
                }
                time[nenergy] = fr->t;
                sum           = 0;
                for (i = 0; (i < nset); i++)
                {
                    eneset[i][nenergy] = fr->ener[set[i]].e;
                    sum               += fr->ener[set[i]].e;
                }
                if (bSum)
                {
                    eneset[nset][nenergy] = sum;
                }
                nenergy++;
            }
            teller++;
        }
    }
    while (bCont && (timecheck == 0));

    fprintf(stderr, "\n");

    fprintf(stderr, "Will build energy half-matrix of %d groups, %d elements, "
            "over %d frames\n", ngroups, nset, nenergy);

    snew(emat, egNR+egSP);
    for (j = 0; (j < egNR+egSP); j++)
    {
        if (egrp_use[m])
        {
            snew(emat[j], ngroups);
            for (i = 0; (i < ngroups); i++)
            {
                snew(emat[j][i], ngroups);
            }
        }
    }
    snew(groupnr, ngroups);
    for (i = 0; (i < ngroups); i++)
    {
        groupnr[i] = i+1;
    }
    rlo.r  = 1.0; rlo.g  = 0.0; rlo.b  = 0.0;
    rmid.r = 1.0; rmid.g = 1.0; rmid.b = 1.0;
    rhi.r  = 0.0; rhi.g  = 0.0; rhi.b  = 1.0;
    if (bMeanEmtx)
    {
        snew(e, ngroups);
        for (i = 0; (i < ngroups); i++)
        {
            snew(e[i], nenergy);
        }
        n = 0;
        for (i = 0; (i < ngroups); i++)
        {
            for (j = i; (j < ngroups); j++)
            {
                for (m = 0; (m < egNR); m++)
                {
                    if (egrp_use[m])
                    {
                        for (k = 0; (k < nenergy); k++)
                        {
                            emat[m][i][j] += eneset[n][k];
                            e[i][k]       += eneset[n][k]; /* *0.5; */
                            e[j][k]       += eneset[n][k]; /* *0.5; */
                        }
                        n++;
                        emat[egTotal][i][j] += emat[m][i][j];
                        emat[m][i][j]       /= nenergy;
                        emat[m][j][i]        = emat[m][i][j];
                    }
                }
                emat[egTotal][i][j] /= nenergy;
                emat[egTotal][j][i]  = emat[egTotal][i][j];
            }
        }
        if (bFree)
        {
            if (bRef)
            {
                fprintf(stderr, "Will read reference energies from inputfile\n");
                neref = get_lines(opt2fn("-eref", NFILE, fnm), &ereflines);
                fprintf(stderr, "Read %d reference energies\n", neref);
                snew(eref, neref);
                snew(erefres, neref);
                for (i = 0; (i < neref); i++)
                {
                    snew(erefres[i], 5);
                    sscanf(ereflines[i], "%s %lf", erefres[i], &edum);
                    eref[i] = edum;
                }
            }
            snew(eaver, ngroups);
            for (i = 0; (i < ngroups); i++)
            {
                for (k = 0; (k < nenergy); k++)
                {
                    eaver[i] += e[i][k];
                }
                eaver[i] /= nenergy;
            }
            beta = 1.0/(BOLTZ*reftemp);
            snew(efree, ngroups);
            snew(edif, ngroups);
            for (i = 0; (i < ngroups); i++)
            {
                expE = 0;
                for (k = 0; (k < nenergy); k++)
                {
                    expE += std::exp(beta*(e[i][k]-eaver[i]));
                }
                efree[i] = std::log(expE/nenergy)/beta + eaver[i];
                if (bRef)
                {
                    n = search_str2(neref, erefres, groups[i]);
                    if (n != -1)
                    {
                        edif[i] = efree[i]-eref[n];
                    }
                    else
                    {
                        edif[i] = efree[i];
                        fprintf(stderr, "WARNING: group %s not found "
                                "in reference energies.\n", groups[i]);
                    }
                }
                else
                {
                    edif[i] = 0;
                }
            }
        }

        emid             = 0.0; /*(emin+emax)*0.5;*/
        egrp_nm[egTotal] = "total";
        for (m = 0; (m < egNR+egSP); m++)
        {
            if (egrp_use[m])
            {
                emin = 1e10;
                emax = -1e10;
                for (i = 0; (i < ngroups); i++)
                {
                    for (j = i; (j < ngroups); j++)
                    {
                        if (emat[m][i][j] > emax)
                        {
                            emax = emat[m][i][j];
                        }
                        else if (emat[m][i][j] < emin)
                        {
                            emin = emat[m][i][j];
                        }
                    }
                }
                if (emax == emin)
                {
                    fprintf(stderr, "Matrix of %s energy is uniform at %f "
                            "(will not produce output).\n", egrp_nm[m], emax);
                }
                else
                {
                    fprintf(stderr, "Matrix of %s energy ranges from %f to %f\n",
                            egrp_nm[m], emin, emax);
                    if ((bCutmax) || (emax > cutmax))
                    {
                        emax = cutmax;
                    }
                    if ((bCutmin) || (emin < cutmin))
                    {
                        emin = cutmin;
                    }
                    if ((emax == cutmax) || (emin == cutmin))
                    {
                        fprintf(stderr, "Energy range adjusted: %f to %f\n", emin, emax);
                    }

                    sprintf(fn, "%s%s", egrp_nm[m], ftp2fn(efXPM, NFILE, fnm));
                    sprintf(label, "%s Interaction Energies", egrp_nm[m]);
                    out = gmx_ffopen(fn, "w");
                    if (emin >= emid)
                    {
                        write_xpm(out, 0, label, "Energy (kJ/mol)",
                                  "Residue Index", "Residue Index",
                                  ngroups, ngroups, groupnr, groupnr, emat[m],
                                  emid, emax, rmid, rhi, &nlevels);
                    }
                    else if (emax <= emid)
                    {
                        write_xpm(out, 0, label, "Energy (kJ/mol)",
                                  "Residue Index", "Residue Index",
                                  ngroups, ngroups, groupnr, groupnr, emat[m],
                                  emin, emid, rlo, rmid, &nlevels);
                    }
                    else
                    {
                        write_xpm3(out, 0, label, "Energy (kJ/mol)",
                                   "Residue Index", "Residue Index",
                                   ngroups, ngroups, groupnr, groupnr, emat[m],
                                   emin, emid, emax, rlo, rmid, rhi, &nlevels);
                    }
                    gmx_ffclose(out);
                }
            }
        }
        snew(etot, egNR+egSP);
        for (m = 0; (m < egNR+egSP); m++)
        {
            snew(etot[m], ngroups);
            for (i = 0; (i < ngroups); i++)
            {
                for (j = 0; (j < ngroups); j++)
                {
                    etot[m][i] += emat[m][i][j];
                }
            }
        }

        out = xvgropen(ftp2fn(efXVG, NFILE, fnm), "Mean Energy", "Residue", "kJ/mol",
                       oenv);
        xvgr_legend(out, 0, nullptr, oenv);
        j = 0;
        if (output_env_get_print_xvgr_codes(oenv))
        {
            char str1[STRLEN], str2[STRLEN];
            if (output_env_get_xvg_format(oenv) == exvgXMGR)
            {
                sprintf(str1, "@ legend string ");
                sprintf(str2, " ");
            }
            else
            {
                sprintf(str1, "@ s");
                sprintf(str2, " legend ");
            }

            for (m = 0; (m < egNR+egSP); m++)
            {
                if (egrp_use[m])
                {
                    fprintf(out, "%s%d%s \"%s\"\n", str1, j++, str2, egrp_nm[m]);
                }
            }
            if (bFree)
            {
                fprintf(out, "%s%d%s \"%s\"\n", str1, j++, str2, "Free");
            }
            if (bFree)
            {
                fprintf(out, "%s%d%s \"%s\"\n", str1, j++, str2, "Diff");
            }
            fprintf(out, "@TYPE xy\n");
            fprintf(out, "#%3s", "grp");

            for (m = 0; (m < egNR+egSP); m++)
            {
                if (egrp_use[m])
                {
                    fprintf(out, " %9s", egrp_nm[m]);
                }
            }
            if (bFree)
            {
                fprintf(out, " %9s", "Free");
            }
            if (bFree)
            {
                fprintf(out, " %9s", "Diff");
            }
            fprintf(out, "\n");
        }
        for (i = 0; (i < ngroups); i++)
        {
            fprintf(out, "%3.0f", groupnr[i]);
            for (m = 0; (m < egNR+egSP); m++)
            {
                if (egrp_use[m])
                {
                    fprintf(out, " %9.5g", etot[m][i]);
                }
            }
            if (bFree)
            {
                fprintf(out, " %9.5g", efree[i]);
            }
            if (bRef)
            {
                fprintf(out, " %9.5g", edif[i]);
            }
            fprintf(out, "\n");
        }
        xvgrclose(out);
    }
    else
    {
        fprintf(stderr, "While typing at your keyboard, suddenly...\n"
                "...nothing happens.\nWARNING: Not Implemented Yet\n");
/*
    out=ftp2FILE(efMAT,NFILE,fnm,"w");
    n=0;
    emin=emax=0.0;
    for (k=0; (k<nenergy); k++) {
      for (i=0; (i<ngroups); i++)
    for (j=i+1; (j<ngroups); j++)
      emat[i][j]=eneset[n][k];
      sprintf(label,"t=%.0f ps",time[k]);
      write_matrix(out,ngroups,1,ngroups,groupnr,emat,label,emin,emax,nlevels);
      n++;
    }
    gmx_ffclose(out);
 */
    }
    close_enx(in);

    return 0;
}