Merge branch 'origin/release-2020' into merge-2020-into-2021

[gromacs.git] / src / gromacs / gmxana / gmx_h2order.cpp

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#include "gmxpre.h"

#include <cmath>
#include <cstring>

#include "gromacs/commandline/pargs.h"
#include "gromacs/commandline/viewit.h"
#include "gromacs/fileio/trxio.h"
#include "gromacs/fileio/xvgr.h"
#include "gromacs/gmxana/gmx_ana.h"
#include "gromacs/gmxana/princ.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"

/****************************************************************************/
/* This program calculates the ordering of water molecules across a box, as */
/* function of the z-coordinate. This implies averaging over slices and over*/
/* time. Output is the average cos of the angle of the dipole with the      */
/* normal, per slice.                                                       */
/* In addition, it calculates the average dipole moment itself in three     */
/* directions.                                                              */
/****************************************************************************/

static void calc_h2order(const char*             fn,
                         const int               index[],
                         int                     ngx,
                         rvec**                  slDipole,
                         real**                  slOrder,
                         real*                   slWidth,
                         int*                    nslices,
                         const t_topology*       top,
                         PbcType                 pbcType,
                         int                     axis,
                         gmx_bool                bMicel,
                         int                     micel[],
                         int                     nmic,
                         const gmx_output_env_t* oenv)
{
    rvec *x0,            /* coordinates with pbc */
            dipole,      /* dipole moment due to one molecules */
            normal, com; /* center of mass of micel, with bMicel */
    rvec*        dip;    /* sum of dipoles, unnormalized */
    matrix       box;    /* box (3x3) */
    t_trxstatus* status;
    real         t,                      /* time from trajectory */
            *sum,                        /* sum of all cosines of dipoles, per slice */
            *frame;                      /* order over one frame */
    int natoms,                          /* nr. atoms in trj */
            i, j, teller = 0, slice = 0, /* current slice number */
            *count;                      /* nr. of atoms in one slice */
    gmx_rmpbc_t gpbc = nullptr;

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

    if (!*nslices)
    {
        *nslices = static_cast<int>(box[axis][axis] * 10); /* default value */
    }
    switch (axis)
    {
        case 0:
            normal[0] = 1;
            normal[1] = 0;
            normal[2] = 0;
            break;
        case 1:
            normal[0] = 0;
            normal[1] = 1;
            normal[2] = 0;
            break;
        case 2:
            normal[0] = 0;
            normal[1] = 0;
            normal[2] = 1;
            break;
        default: gmx_fatal(FARGS, "No valid value for -axis-. Exiting.\n");
    }

    clear_rvec(dipole);
    snew(count, *nslices);
    snew(sum, *nslices);
    snew(dip, *nslices);
    snew(frame, *nslices);

    *slWidth = box[axis][axis] / (*nslices);
    fprintf(stderr, "Box divided in %d slices. Initial width of slice: %f\n", *nslices, *slWidth);

    teller = 0;

    gpbc = gmx_rmpbc_init(&top->idef, pbcType, natoms);
    /*********** Start processing trajectory ***********/
    do
    {
        *slWidth = box[axis][axis] / (*nslices);
        teller++;

        gmx_rmpbc(gpbc, natoms, box, x0);

        if (bMicel)
        {
            calc_xcm(x0, nmic, micel, top->atoms.atom, com, FALSE);
        }

        for (i = 0; i < ngx / 3; i++)
        {
            /* put all waters in box */
            for (j = 0; j < DIM; j++)
            {
                if (x0[index[3 * i]][j] < 0)
                {
                    x0[index[3 * i]][j] += box[j][j];
                    x0[index[3 * i + 1]][j] += box[j][j];
                    x0[index[3 * i + 2]][j] += box[j][j];
                }
                if (x0[index[3 * i]][j] > box[j][j])
                {
                    x0[index[3 * i]][j] -= box[j][j];
                    x0[index[3 * i + 1]][j] -= box[j][j];
                    x0[index[3 * i + 2]][j] -= box[j][j];
                }
            }

            for (j = 0; j < DIM; j++)
            {
                dipole[j] = x0[index[3 * i]][j] * top->atoms.atom[index[3 * i]].q
                            + x0[index[3 * i + 1]][j] * top->atoms.atom[index[3 * i + 1]].q
                            + x0[index[3 * i + 2]][j] * top->atoms.atom[index[3 * i + 2]].q;
            }

            /* now we have a dipole vector. Might as well safe it. Then the
               rest depends on whether we're dealing with
               a flat or a spherical interface.
             */

            if (bMicel)
            {                                            /* this is for spherical interfaces */
                rvec_sub(com, x0[index[3 * i]], normal); /* vector from Oxygen to COM */
                slice = static_cast<int>(norm(normal) / (*slWidth)); /* spherical slice           */

                sum[slice] += iprod(dipole, normal) / (norm(dipole) * norm(normal));
                frame[slice] += iprod(dipole, normal) / (norm(dipole) * norm(normal));
                count[slice]++;
            }
            else
            {
                /* this is for flat interfaces      */

                /* determine which slice atom is in */
                slice = static_cast<int>(x0[index[3 * i]][axis] / (*slWidth));
                if (slice < 0 || slice >= *nslices)
                {
                    fprintf(stderr, "Coordinate: %f ", x0[index[3 * i]][axis]);
                    fprintf(stderr, "HELP PANIC! slice = %d, OUT OF RANGE!\n", slice);
                }
                else
                {
                    rvec_add(dipole, dip[slice], dip[slice]);
                    /* Add dipole to total. mag[slice] is total dipole in axis direction */
                    sum[slice] += iprod(dipole, normal) / norm(dipole);
                    frame[slice] += iprod(dipole, normal) / norm(dipole);
                    /* increase count for that slice */
                    count[slice]++;
                }
            }
        }

    } while (read_next_x(oenv, status, &t, x0, box));
    /*********** done with status file **********/

    fprintf(stderr, "\nRead trajectory. Printing parameters to file\n");
    gmx_rmpbc_done(gpbc);

    for (i = 0; i < *nslices; i++) /* average over frames */
    {
        fprintf(stderr, "%d waters in slice %d\n", count[i], i);
        if (count[i] > 0) /* divide by number of molecules in each slice */
        {
            sum[i]     = sum[i] / count[i];
            dip[i][XX] = dip[i][XX] / count[i];
            dip[i][YY] = dip[i][YY] / count[i];
            dip[i][ZZ] = dip[i][ZZ] / count[i];
        }
        else
        {
            fprintf(stderr, "No water in slice %d\n", i);
        }
    }

    *slOrder  = sum; /* copy a pointer, I hope */
    *slDipole = dip;
    sfree(x0); /* free memory used by coordinate arrays */
}

static void h2order_plot(rvec dipole[], real order[], const char* afile, int nslices, real slWidth, const gmx_output_env_t* oenv)
{
    FILE* ord;      /* xvgr files with order parameters  */
    int   slice;    /* loop index     */
    char  buf[256]; /* for xvgr title */
    real  factor;   /* conversion to Debye from electron*nm */

    /*  factor = 1e-9*1.60217733e-19/3.336e-30 */
    factor = 1.60217733 / 3.336e-2;
    fprintf(stderr, "%d slices\n", nslices);
    sprintf(buf, "Water orientation with respect to normal");
    ord = xvgropen(afile, buf, "box (nm)", "mu_x, mu_y, mu_z (D), cosine with normal", oenv);

    for (slice = 0; slice < nslices; slice++)
    {
        fprintf(ord, "%8.3f %8.3f %8.3f %8.3f %e\n", slWidth * slice, factor * dipole[slice][XX],
                factor * dipole[slice][YY], factor * dipole[slice][ZZ], order[slice]);
    }

    xvgrclose(ord);
}

enum
{
    axisSEL,
    axisZ,
    axisY,
    axisX,
    axisNR
};

int gmx_h2order(int argc, char* argv[])
{
    const char* desc[] = {
        "[THISMODULE] computes the orientation of water molecules with respect to the normal",
        "of the box. The program determines the average cosine of the angle",
        "between the dipole moment of water and an axis of the box. The box is",
        "divided in slices and the average orientation per slice is printed.",
        "Each water molecule is assigned to a slice, per time frame, based on the",
        "position of the oxygen. When [TT]-nm[tt] is used, the angle between the water",
        "dipole and the axis from the center of mass to the oxygen is calculated",
        "instead of the angle between the dipole and a box axis."
    };
    static const char* axisOption[axisNR + 1] = { nullptr, "Z", "Y", "X", nullptr };
    static int         nslices                = 0; /* nr of slices defined       */
    // The struct that will hold the parsed user input
    t_pargs     pa[]   = { { "-d",
                       FALSE,
                       etENUM,
                       { axisOption },
                       "Take the normal on the membrane in direction X, Y or Z." },
                     { "-sl",
                       FALSE,
                       etINT,
                       { &nslices },
                       "Calculate order parameter as function of boxlength, dividing the box"
                       " in this number of slices." } };
    const char* bugs[] = {
        "The program assigns whole water molecules to a slice, based on the first "
        "atom of three in the index file group. It assumes an order O,H,H. "
        "Name is not important, but the order is. If this demand is not met, "
        "assigning molecules to slices is different."
    };

    gmx_output_env_t* oenv;
    real *            slOrder, /* av. cosine, per slice      */
            slWidth = 0.0;     /* width of a slice           */
    rvec* slDipole;
    char *grpname, /* groupnames                 */
            *micname;
    int ngx,          /* nr. of atomsin sol group   */
            nmic = 0; /* nr. of atoms in micelle    */
    t_topology* top;  /* topology           */
    PbcType     pbcType;
    int *       index, /* indices for solvent group  */
            *micelle = nullptr;
    gmx_bool bMicel  = FALSE; /* think we're a micel        */
    t_filenm fnm[]   = {
        /* files for g_order      */
        { efTRX, "-f", nullptr, ffREAD },    /* trajectory file            */
        { efNDX, nullptr, nullptr, ffREAD }, /* index file         */
        { efNDX, "-nm", nullptr, ffOPTRD },  /* index with micelle atoms   */
        { efTPR, nullptr, nullptr, ffREAD }, /* topology file              */
        { efXVG, "-o", "order", ffWRITE },   /* xvgr output file       */
    };

#define NFILE asize(fnm)

    // Parse the user input in argv into pa
    if (!parse_common_args(&argc, argv, PCA_CAN_VIEW | PCA_CAN_TIME, NFILE, fnm, asize(pa), pa,
                           asize(desc), desc, asize(bugs), bugs, &oenv))
    {
        return 0;
    }

    // Process the axis option chosen by the user to set the
    // axis used for the computation. The useful choice is an
    // axis normal to the membrane. Default is z-axis.
    int axis = ZZ;
    switch (nenum(axisOption))
    {
        case axisX: axis = XX; break;
        case axisY: axis = YY; break;
        case axisZ: axis = ZZ; break;
        default: axis = ZZ;
    }

    bMicel = opt2bSet("-nm", NFILE, fnm);

    top = read_top(ftp2fn(efTPR, NFILE, fnm), &pbcType); /* read topology file */

    rd_index(ftp2fn(efNDX, NFILE, fnm), 1, &ngx, &index, &grpname);

    if (bMicel)
    {
        rd_index(opt2fn("-nm", NFILE, fnm), 1, &nmic, &micelle, &micname);
    }

    calc_h2order(ftp2fn(efTRX, NFILE, fnm), index, ngx, &slDipole, &slOrder, &slWidth, &nslices,
                 top, pbcType, axis, bMicel, micelle, nmic, oenv);

    h2order_plot(slDipole, slOrder, opt2fn("-o", NFILE, fnm), nslices, slWidth, oenv);

    do_view(oenv, opt2fn("-o", NFILE, fnm), "-nxy"); /* view xvgr file */

    return 0;
}