Remove all unnecessary HAVE_CONFIG_H

[gromacs.git] / src / gromacs / gmxana / gmx_nmtraj.c

/*
 * 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, 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.
 *
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#include "config.h"

#include <math.h>
#include <stdlib.h>
#include <string.h>

#include "gromacs/commandline/pargs.h"
#include "typedefs.h"
#include "gromacs/utility/smalloc.h"
#include "macros.h"
#include "gromacs/utility/fatalerror.h"
#include "gromacs/math/vec.h"
#include "gromacs/utility/futil.h"
#include "gromacs/fileio/pdbio.h"
#include "gromacs/fileio/tpxio.h"
#include "gromacs/fileio/trxio.h"
#include "txtdump.h"
#include "gromacs/math/units.h"
#include "eigio.h"
#include "gmx_ana.h"


int gmx_nmtraj(int argc, char *argv[])
{
    const char *desc[] =
    {
        "[THISMODULE] generates an virtual trajectory from an eigenvector, ",
        "corresponding to a harmonic Cartesian oscillation around the average ",
        "structure. The eigenvectors should normally be mass-weighted, but you can ",
        "use non-weighted eigenvectors to generate orthogonal motions. ",
        "The output frames are written as a trajectory file covering an entire period, and ",
        "the first frame is the average structure. If you write the trajectory in (or convert to) ",
        "PDB format you can view it directly in PyMol and also render a photorealistic movie. ",
        "Motion amplitudes are calculated from the eigenvalues and a preset temperature, ",
        "assuming equipartition of the energy over all modes. To make the motion clearly visible ",
        "in PyMol you might want to amplify it by setting an unrealistically high temperature. ",
        "However, be aware that both the linear Cartesian displacements and mass weighting will ",
        "lead to serious structure deformation for high amplitudes - this is is simply a limitation ",
        "of the Cartesian normal mode model. By default the selected eigenvector is set to 7, since ",
        " the first six normal modes are the translational and rotational degrees of freedom."
    };

    static real        refamplitude = 0.25;
    static int         nframes      = 30;
    static real        temp         = 300.0;
    static const char *eignrvec     = "7";
    static const char *phasevec     = "0.0";

    t_pargs            pa[] =
    {
        { "-eignr",     FALSE, etSTR,  {&eignrvec}, "String of eigenvectors to use (first is 1)" },
        { "-phases",    FALSE, etSTR,  {&phasevec}, "String of phases (default is 0.0)" },
        { "-temp",      FALSE, etREAL, {&temp},      "Temperature (K)" },
        { "-amplitude", FALSE, etREAL, {&refamplitude}, "Amplitude for modes with eigenvalue<=0" },
        { "-nframes",   FALSE, etINT,  {&nframes},   "Number of frames to generate" }
    };

#define NPA asize(pa)

    t_trxstatus      *out;
    t_topology        top;
    int               ePBC;
    t_atoms          *atoms;
    rvec             *xtop, *xref, *xav, *xout;
    int               nvec, *eignr = NULL;
    int              *eigvalnr;
    rvec            **eigvec = NULL;
    matrix            box;
    int               natoms;
    int               i, j, k, kmode, d, s, v;
    gmx_bool          bDMR, bDMA, bFit;
    char        *     indexfile;

    char        *     grpname;
    real        *     eigval;
    int               neigval;
    int        *      dummy;
    real        *     invsqrtm;
    char              title[STRLEN];
    real              fraction;
    int              *out_eigidx;
    real             *out_eigval;
    rvec        *     this_eigvec;
    real              omega, Ekin, sum, m, vel;
    gmx_bool          found;
    int               nmodes, nphases;
    int              *imodes;
    real             *amplitude;
    real             *phases;
    real              dum;
    const char       *p;
    char             *pe;
    output_env_t      oenv;

    t_filenm          fnm[] =
    {
        { efTPS, NULL,    NULL,          ffREAD },
        { efTRN, "-v",    "eigenvec",    ffREAD  },
        { efTRO, "-o",    "nmtraj",      ffWRITE }
    };

#define NFILE asize(fnm)

    if (!parse_common_args(&argc, argv, PCA_BE_NICE,
                           NFILE, fnm, NPA, pa, asize(desc), desc, 0, NULL, &oenv))
    {
        return 0;
    }

    read_eigenvectors(opt2fn("-v", NFILE, fnm), &natoms, &bFit,
                      &xref, &bDMR, &xav, &bDMA, &nvec, &eignr, &eigvec, &eigval);

    read_tps_conf(ftp2fn(efTPS, NFILE, fnm), title, &top, &ePBC, &xtop, NULL, box, bDMA);

    /* Find vectors and phases */

    /* first find number of args in string */
    nmodes = 0;
    p      = eignrvec;
    while (*p != 0)
    {
        dum = strtod(p, &pe);
        p   = pe;
        nmodes++;
    }

    snew(imodes, nmodes);
    p = eignrvec;
    for (i = 0; i < nmodes; i++)
    {
        /* C indices start on 0 */
        imodes[i] = strtol(p, &pe, 10)-1;
        p         = pe;
    }

    /* Now read phases */
    nphases = 0;
    p       = phasevec;
    while (*p != 0)
    {
        dum = strtod(p, &pe);
        p   = pe;
        nphases++;
    }
    if (nphases > nmodes)
    {
        gmx_fatal(FARGS, "More phases than eigenvector indices specified.\n");
    }

    snew(phases, nmodes);
    p = phasevec;

    for (i = 0; i < nphases; i++)
    {
        phases[i] = strtod(p, &pe);
        p         = pe;
    }

    if (nmodes > nphases)
    {
        printf("Warning: Setting phase of last %d modes to zero...\n", nmodes-nphases);
    }

    for (i = nphases; i < nmodes; i++)
    {
        phases[i] = 0;
    }

    atoms = &top.atoms;

    if (atoms->nr != natoms)
    {
        gmx_fatal(FARGS, "Different number of atoms in topology and eigenvectors.\n");
    }

    snew(dummy, natoms);
    for (i = 0; i < natoms; i++)
    {
        dummy[i] = i;
    }

    /* Find the eigenvalue/vector to match our select one */
    snew(out_eigidx, nmodes);
    for (i = 0; i < nmodes; i++)
    {
        out_eigidx[i] = -1;
    }

    for (i = 0; i < nvec; i++)
    {
        for (j = 0; j < nmodes; j++)
        {
            if (imodes[j] == eignr[i])
            {
                out_eigidx[j] = i;
            }
        }
    }
    for (i = 0; i < nmodes; i++)
    {
        if (out_eigidx[i] == -1)
        {
            gmx_fatal(FARGS, "Could not find mode %d in eigenvector file.\n", imodes[i]);
        }
    }


    snew(invsqrtm, natoms);

    if (bDMA)
    {
        for (i = 0; (i < natoms); i++)
        {
            invsqrtm[i] = gmx_invsqrt(atoms->atom[i].m);
        }
    }
    else
    {
        for (i = 0; (i < natoms); i++)
        {
            invsqrtm[i] = 1.0;
        }
    }

    snew(xout, natoms);
    snew(amplitude, nmodes);

    printf("mode phases: %g %g\n", phases[0], phases[1]);

    for (i = 0; i < nmodes; i++)
    {
        kmode       = out_eigidx[i];
        this_eigvec = eigvec[kmode];

        if ( (kmode >= 6) && (eigval[kmode] > 0))
        {
            /* Derive amplitude from temperature and eigenvalue if we can */

            /* Convert eigenvalue to angular frequency, in units s^(-1) */
            omega = sqrt(eigval[kmode]*1.0E21/(AVOGADRO*AMU));
            /* Harmonic motion will be x=x0 + A*sin(omega*t)*eigenvec.
             * The velocity is thus:
             *
             * v = A*omega*cos(omega*t)*eigenvec.
             *
             * And the average kinetic energy the integral of mass*v*v/2 over a
             * period:
             *
             * (1/4)*mass*A*omega*eigenvec
             *
             * For t =2*pi*n, all energy will be kinetic, and v=A*omega*eigenvec.
             * The kinetic energy will be sum(0.5*mass*v*v) if we temporarily set A to 1,
             * and the average over a period half of this.
             */

            Ekin = 0;
            for (k = 0; k < natoms; k++)
            {
                m = atoms->atom[k].m;
                for (d = 0; d < DIM; d++)
                {
                    vel   = omega*this_eigvec[k][d];
                    Ekin += 0.5*0.5*m*vel*vel;
                }
            }

            /* Convert Ekin from amu*(nm/s)^2 to J, i.e., kg*(m/s)^2
             * This will also be proportional to A^2
             */
            Ekin *= AMU*1E-18;

            /* Set the amplitude so the energy is kT/2 */
            amplitude[i] = sqrt(0.5*BOLTZMANN*temp/Ekin);
        }
        else
        {
            amplitude[i] = refamplitude;
        }
    }

    out = open_trx(ftp2fn(efTRO, NFILE, fnm), "w");

    /* Write a sine oscillation around the average structure,
     * modulated by the eigenvector with selected amplitude.
     */

    for (i = 0; i < nframes; i++)
    {
        fraction = (real)i/(real)nframes;
        for (j = 0; j < natoms; j++)
        {
            copy_rvec(xav[j], xout[j]);
        }

        for (k = 0; k < nmodes; k++)
        {
            kmode       = out_eigidx[k];
            this_eigvec = eigvec[kmode];

            for (j = 0; j < natoms; j++)
            {
                for (d = 0; d < DIM; d++)
                {
                    xout[j][d] += amplitude[k]*sin(2*M_PI*(fraction+phases[k]/360.0))*this_eigvec[j][d];
                }
            }
        }
        write_trx(out, natoms, dummy, atoms, i, (real)i/(real)nframes, box, xout, NULL, NULL);
    }

    fprintf(stderr, "\n");
    close_trx(out);

    return 0;
}