/* -*- mode: c; tab-width: 4; indent-tabs-mode: t; c-basic-offset: 4 -*-
 *
 * $Id$
 *
 * -*- mode: c; tab-width: 4; indent-tabs-mode: t; c-basic-offset: 4 -*-
 *
 * $Id$
 *
 * Copyright (c) 2009-2014, Erik Lindahl & David van der Spoel
 * All rights reserved.
 *
 * Redistribution and use in source and binary forms, with or without
 * modification, are permitted provided that the following conditions are met:
 *
 * 1. Redistributions of source code must retain the above copyright notice, this
 * list of conditions and the following disclaimer.
 *
 * 2. Redistributions in binary form must reproduce the above copyright notice,
 * this list of conditions and the following disclaimer in the documentation
 * and/or other materials provided with the distribution.
 *
 * THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS"
 * AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
 * IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE
 * DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE
 * FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL
 * DAMAGES (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR
 * SERVICES; LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER
 * CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY,
 * OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE
 * OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
 */

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

#ifdef HAVE_CONFIG_H
#include "config.h"
#endif

#include "xdrfile.h"
#include "xdrfile_trr.h"

#define BUFSIZE 128
#define GROMACS_MAGIC 1993

static int nFloatSize(t_trnheader *sh, int *nflsz)
{
    int nflsize = 0;

    if (sh->box_size)
        nflsize = sh->box_size / (DIM * DIM);
    else if (sh->x_size)
        nflsize = sh->x_size / (sh->natoms * DIM);
    else if (sh->v_size)
        nflsize = sh->v_size / (sh->natoms * DIM);
    else if (sh->f_size)
        nflsize = sh->f_size / (sh->natoms * DIM);
    else
        return exdrHEADER;

    if (((nflsize != sizeof(float)) && (nflsize != sizeof(double))))
        return exdrHEADER;

    *nflsz = nflsize;

    return exdrOK;
}

int do_trnheader(XDRFILE *xd, mybool bRead, t_trnheader *sh)
{
    int magic = GROMACS_MAGIC;
    int nflsz, slen, result;
    char *version = "GMX_trn_file";
    char buf[BUFSIZE];

    if (xdrfile_read_int(&magic, 1, xd) != 1)
        return exdrINT;

    if (bRead)
    {
        if (xdrfile_read_int(&slen, 1, xd) != 1)
            return exdrINT;
        if (slen != strlen(version) + 1)
            return exdrSTRING;
        if (xdrfile_read_string(buf, BUFSIZE, xd) <= 0)
            return exdrSTRING;
    }
    else
    {
        slen = strlen(version) + 1;
        if (xdrfile_read_int(&slen, 1, xd) != 1)
            return exdrINT;
        if (xdrfile_write_string(version, xd) != (strlen(version) + 1))
            return exdrSTRING;
    }
    if (xdrfile_read_int(&sh->ir_size, 1, xd) != 1)
        return exdrINT;
    if (xdrfile_read_int(&sh->e_size, 1, xd) != 1)
        return exdrINT;
    if (xdrfile_read_int(&sh->box_size, 1, xd) != 1)
        return exdrINT;
    if (xdrfile_read_int(&sh->vir_size, 1, xd) != 1)
        return exdrINT;
    if (xdrfile_read_int(&sh->pres_size, 1, xd) != 1)
        return exdrINT;
    if (xdrfile_read_int(&sh->top_size, 1, xd) != 1)
        return exdrINT;
    if (xdrfile_read_int(&sh->sym_size, 1, xd) != 1)
        return exdrINT;
    if (xdrfile_read_uint(&sh->x_size, 1, xd) != 1)
        return exdrINT;
    if (xdrfile_read_uint(&sh->v_size, 1, xd) != 1)
        return exdrINT;
    if (xdrfile_read_uint(&sh->f_size, 1, xd) != 1)
        return exdrINT;
    if (xdrfile_read_int(&sh->natoms, 1, xd) != 1)
        return exdrINT;

    if ((result = nFloatSize(sh, &nflsz)) != exdrOK)
        return result;
    sh->bDouble = (nflsz == sizeof(double));

    if (xdrfile_read_int(&sh->step, 1, xd) != 1)
        return exdrINT;
    if (xdrfile_read_int(&sh->nre, 1, xd) != 1)
        return exdrINT;
    if (sh->bDouble)
    {
        if (xdrfile_read_double(&sh->td, 1, xd) != 1)
            return exdrDOUBLE;
        sh->tf = sh->td;
        if (xdrfile_read_double(&sh->lambdad, 1, xd) != 1)
            return exdrDOUBLE;
        sh->lambdaf = sh->lambdad;
    }
    else
    {
        if (xdrfile_read_float(&sh->tf, 1, xd) != 1)
            return exdrFLOAT;
        sh->td = sh->tf;
        if (xdrfile_read_float(&sh->lambdaf, 1, xd) != 1)
            return exdrFLOAT;
        sh->lambdad = sh->lambdaf;
    }

    return exdrOK;
}

static int do_htrn(XDRFILE *xd, mybool bRead, t_trnheader *sh,
                   matrix box, rvec *x, rvec *v, rvec *f)
{
    double pvd[DIM * DIM];
    double *dx = NULL;
    float pvf[DIM * DIM];
    float *fx = NULL;
    int i, j;

    if (sh->bDouble)
    {
        if (sh->box_size != 0)
        {
            if (!bRead)
            {
                for (i = 0; (i < DIM); i++)
                    for (j = 0; (j < DIM); j++)
                        if (NULL != box)
                        {
                            pvd[i * DIM + j] = box[i][j];
                        }
            }
            if (xdrfile_read_double(pvd, DIM * DIM, xd) == DIM * DIM)
            {
                for (i = 0; (i < DIM); i++)
                    for (j = 0; (j < DIM); j++)
                        if (NULL != box)
                        {
                            box[i][j] = pvd[i * DIM + j];
                        }
            }
            else
                return exdrDOUBLE;
        }

        if (sh->vir_size != 0)
        {
            if (xdrfile_read_double(pvd, DIM * DIM, xd) != DIM * DIM)
                return exdrDOUBLE;
        }

        if (sh->pres_size != 0)
        {
            if (xdrfile_read_double(pvd, DIM * DIM, xd) != DIM * DIM)
                return exdrDOUBLE;
        }

        if ((sh->x_size != 0) || (sh->v_size != 0) || (sh->f_size != 0))
        {
            dx = (double *)calloc(sh->natoms * DIM, sizeof(dx[0]));
            if (NULL == dx)
                return exdrNOMEM;
        }
        if (sh->x_size != 0)
        {
            if (!bRead)
            {
                for (i = 0; (i < sh->natoms); i++)
                    for (j = 0; (j < DIM); j++)
                        if (NULL != x)
                        {
                            dx[i * DIM + j] = x[i][j];
                        }
            }
            if (xdrfile_read_double(dx, sh->natoms * DIM, xd) == sh->natoms * DIM)
            {
                if (bRead)
                {
                    for (i = 0; (i < sh->natoms); i++)
                        for (j = 0; (j < DIM); j++)
                            if (NULL != x)
                            {
                                x[i][j] = dx[i * DIM + j];
                            }
                }
            }
            else
                return exdrDOUBLE;
        }
        if (sh->v_size != 0)
        {
            if (!bRead)
            {
                for (i = 0; (i < sh->natoms); i++)
                    for (j = 0; (j < DIM); j++)
                        if (NULL != x)
                        {
                            dx[i * DIM + j] = v[i][j];
                        }
            }
            if (xdrfile_read_double(dx, sh->natoms * DIM, xd) == sh->natoms * DIM)
            {
                for (i = 0; (i < sh->natoms); i++)
                    for (j = 0; (j < DIM); j++)
                        if (NULL != v)
                        {
                            v[i][j] = dx[i * DIM + j];
                        }
            }
            else
                return exdrDOUBLE;
        }
        if (sh->f_size != 0)
        {
            if (!bRead)
            {
                for (i = 0; (i < sh->natoms); i++)
                    for (j = 0; (j < DIM); j++)
                        if (NULL != x)
                        {
                            dx[i * DIM + j] = f[i][j];
                        }
            }
            if (xdrfile_read_double(dx, sh->natoms * DIM, xd) == sh->natoms * DIM)
            {
                for (i = 0; (i < sh->natoms); i++)
                {
                    for (j = 0; (j < DIM); j++)
                    {
                        if (NULL != f)
                        {
                            f[i][j] = dx[i * DIM + j];
                        }
                    }
                }
            }
            else
                return exdrDOUBLE;
        }
        if ((sh->x_size != 0) || (sh->v_size != 0) || (sh->f_size != 0))
        {
            free(dx);
        }
    }
    else
    /* Float */
    {
        if (sh->box_size != 0)
        {
            if (!bRead)
            {
                for (i = 0; (i < DIM); i++)
                    for (j = 0; (j < DIM); j++)
                        if (NULL != box)
                        {
                            pvf[i * DIM + j] = box[i][j];
                        }
            }
            if (xdrfile_read_float(pvf, DIM * DIM, xd) == DIM * DIM)
            {
                for (i = 0; (i < DIM); i++)
                {
                    for (j = 0; (j < DIM); j++)
                    {
                        if (NULL != box)
                        {
                            box[i][j] = pvf[i * DIM + j];
                        }
                    }
                }
            }
            else
                return exdrFLOAT;
        }

        if (sh->vir_size != 0)
        {
            if (xdrfile_read_float(pvf, DIM * DIM, xd) != DIM * DIM)
                return exdrFLOAT;
        }

        if (sh->pres_size != 0)
        {
            if (xdrfile_read_float(pvf, DIM * DIM, xd) != DIM * DIM)
                return exdrFLOAT;
        }

        if ((sh->x_size != 0) || (sh->v_size != 0) || (sh->f_size != 0))
        {
            fx = (float *)calloc(sh->natoms * DIM, sizeof(fx[0]));
            if (NULL == fx)
                return exdrNOMEM;
        }
        if (sh->x_size != 0)
        {
            if (!bRead)
            {
                for (i = 0; (i < sh->natoms); i++)
                    for (j = 0; (j < DIM); j++)
                        if (NULL != x)
                        {
                            fx[i * DIM + j] = x[i][j];
                        }
            }
            if (xdrfile_read_float(fx, sh->natoms * DIM, xd) == sh->natoms * DIM)
            {
                if (bRead)
                {
                    for (i = 0; (i < sh->natoms); i++)
                        for (j = 0; (j < DIM); j++)
                            if (NULL != x)
                                x[i][j] = fx[i * DIM + j];
                }
            }
            else
                return exdrFLOAT;
        }
        if (sh->v_size != 0)
        {
            if (!bRead)
            {
                for (i = 0; (i < sh->natoms); i++)
                    for (j = 0; (j < DIM); j++)
                        if (NULL != x)
                        {
                            fx[i * DIM + j] = v[i][j];
                        }
            }
            if (xdrfile_read_float(fx, sh->natoms * DIM, xd) == sh->natoms * DIM)
            {
                for (i = 0; (i < sh->natoms); i++)
                    for (j = 0; (j < DIM); j++)
                        if (NULL != v)
                            v[i][j] = fx[i * DIM + j];
            }
            else
                return exdrFLOAT;
        }
        if (sh->f_size != 0)
        {
            if (!bRead)
            {
                for (i = 0; (i < sh->natoms); i++)
                    for (j = 0; (j < DIM); j++)
                        if (NULL != x)
                        {
                            fx[i * DIM + j] = f[i][j];
                        }
            }
            if (xdrfile_read_float(fx, sh->natoms * DIM, xd) == sh->natoms * DIM)
            {
                for (i = 0; (i < sh->natoms); i++)
                    for (j = 0; (j < DIM); j++)
                        if (NULL != f)
                            f[i][j] = fx[i * DIM + j];
            }
            else
                return exdrFLOAT;
        }
        if ((sh->x_size != 0) || (sh->v_size != 0) || (sh->f_size != 0))
        {
            free(fx);
        }
    }
    return exdrOK;
}

static int do_trn(XDRFILE *xd, mybool bRead, int *step, float *t, float *lambda,
                  matrix box, int *natoms, rvec *x, rvec *v, rvec *f)
{
    t_trnheader *sh;
    int result;

    sh = (t_trnheader *)calloc(1, sizeof(*sh));

    if (!bRead)
    {
        sh->box_size = (NULL != box) ? sizeof(matrix) : 0;
        sh->x_size = ((NULL != x) ? ((unsigned int)*natoms * sizeof(x[0])) : 0);
        sh->v_size = ((NULL != v) ? ((unsigned int)*natoms * sizeof(v[0])) : 0);
        sh->f_size = ((NULL != f) ? ((unsigned int)*natoms * sizeof(f[0])) : 0);
        sh->natoms = *natoms;
        sh->step = *step;
        sh->nre = 0;
        sh->td = *t;
        sh->lambdad = *lambda;
        sh->tf = *t;
        sh->lambdaf = *lambda;
    }
    if ((result = do_trnheader(xd, bRead, sh)) != exdrOK)
    {
        free(sh);
        return result;
    }

    if (bRead)
    {
        *natoms = sh->natoms;
        *step = sh->step;
        *t = sh->td;
        *lambda = sh->lambdad;
    }
    if ((result = do_htrn(xd, bRead, sh, box, x, v, f)) != exdrOK)
    {
        free(sh);
        return result;
    }

    free(sh);

    return exdrOK;
}

/************************************************************
 *
 *  The following routines are the exported ones
 *
 ************************************************************/

int read_trr_natoms(const char *fn, int *natoms)
{
    XDRFILE *xd;
    t_trnheader sh;
    int result;

    xd = xdrfile_open(fn, "r");
    if (NULL == xd)
        return exdrFILENOTFOUND;
    if ((result = do_trnheader(xd, 1, &sh)) != exdrOK)
        return result;
    xdrfile_close(xd);
    *natoms = sh.natoms;

    return exdrOK;
}

int write_trr(XDRFILE *xd, int natoms, int step, float t, float lambda,
              matrix box, rvec *x, rvec *v, rvec *f)
{
    return do_trn(xd, 0, &step, &t, &lambda, box, &natoms, x, v, f);
}

int read_trr(XDRFILE *xd, int natoms, int *step, float *t, float *lambda,
             matrix box, rvec *x, rvec *v, rvec *f)
{
    return do_trn(xd, 1, step, t, lambda, box, &natoms, x, v, f);
}
