Bumped TNG to latest version.

[gromacs.git] / src / gromacs / fileio / tngio_for_tools.cpp

/*
 * This file is part of the GROMACS molecular simulation package.
 *
 * 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.
 *
 * 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.
 *
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 *
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 */
#include "tngio_for_tools.h"

#ifdef HAVE_CONFIG_H
#include <config.h>
#endif

#include <math.h>

#include "tngio.h"
#include "trx.h"

#ifdef GMX_USE_TNG
#include "../../external/tng_io/include/tng_io.h"
#endif

#include "gromacs/utility/common.h"
#include "gromacs/legacyheaders/types/atoms.h"
#include "gromacs/legacyheaders/smalloc.h"
#include "gromacs/legacyheaders/physics.h"
#include "gromacs/legacyheaders/gmx_fatal.h"

void gmx_prepare_tng_writing(const char              *filename,
                             char                     mode,
                             tng_trajectory_t        *input,
                             tng_trajectory_t        *output,
                             int                      nAtoms,
                             const gmx_mtop_t        *mtop,
                             const atom_id           *index,
                             const char              *indexGroupName)
{
#ifdef GMX_USE_TNG
    /* FIXME after 5.0: Currently only standard block types are read */
    const int           defaultNumIds              = 5;
    static gmx_int64_t  fallbackIds[defaultNumIds] =
    {
        TNG_TRAJ_BOX_SHAPE, TNG_TRAJ_POSITIONS,
        TNG_TRAJ_VELOCITIES, TNG_TRAJ_FORCES,
        TNG_GMX_LAMBDA
    };
    static char         fallbackNames[defaultNumIds][32] =
    {
        "BOX SHAPE", "POSITIONS", "VELOCITIES",
        "FORCES", "LAMBDAS"
    };


    gmx_tng_open(filename, mode, output);

    /* Do we have an input file in TNG format? If so, then there's
       more data we can copy over, rather than having to improvise. */
    if (*input)
    {
        /* Set parameters (compression, time per frame, molecule
         * information, number of frames per frame set and writing
         * intervals of positions, box shape and lambdas) of the
         * output tng container based on their respective values int
         * the input tng container */
        double      time, compression_precision;
        gmx_int64_t n_frames_per_frame_set, interval = -1;

        tng_compression_precision_get(*input, &compression_precision);
        tng_compression_precision_set(*output, compression_precision);
        // TODO make this configurable in a future version
        char compression_type = TNG_TNG_COMPRESSION;

        tng_molecule_system_copy(*input, *output);

        tng_time_per_frame_get(*input, &time);
        tng_time_per_frame_set(*output, time);

        tng_num_frames_per_frame_set_get(*input, &n_frames_per_frame_set);
        tng_num_frames_per_frame_set_set(*output, n_frames_per_frame_set);

        for (int i = 0; i < defaultNumIds; i++)
        {
            if (tng_data_get_stride_length(*input, fallbackIds[i], -1, &interval)
                == TNG_SUCCESS)
            {
                switch (fallbackIds[i])
                {
                    case TNG_TRAJ_POSITIONS:
                    case TNG_TRAJ_VELOCITIES:
                        tng_util_generic_write_interval_set(*output, interval, 3, fallbackIds[i],
                                                            fallbackNames[i], TNG_PARTICLE_BLOCK_DATA,
                                                            compression_type);
                        break;
                    case TNG_TRAJ_FORCES:
                        tng_util_generic_write_interval_set(*output, interval, 3, fallbackIds[i],
                                                            fallbackNames[i], TNG_PARTICLE_BLOCK_DATA,
                                                            TNG_GZIP_COMPRESSION);
                        break;
                    case TNG_TRAJ_BOX_SHAPE:
                        tng_util_generic_write_interval_set(*output, interval, 9, fallbackIds[i],
                                                            fallbackNames[i], TNG_NON_PARTICLE_BLOCK_DATA,
                                                            TNG_GZIP_COMPRESSION);
                        break;
                    case TNG_GMX_LAMBDA:
                        tng_util_generic_write_interval_set(*output, interval, 1, fallbackIds[i],
                                                            fallbackNames[i], TNG_NON_PARTICLE_BLOCK_DATA,
                                                            TNG_GZIP_COMPRESSION);
                    default:
                        continue;
                }
            }
        }

    }
    else
    {
        /* TODO after trjconv is modularized: fix this so the user can
           change precision when they are doing an operation where
           this makes sense, and not otherwise.

           char compression = bUseLossyCompression ? TNG_TNG_COMPRESSION : TNG_GZIP_COMPRESSION;
           gmx_tng_set_compression_precision(*output, ndec2prec(nDecimalsOfPrecision));
         */
        gmx_tng_add_mtop(*output, mtop);
        tng_num_frames_per_frame_set_set(*output, 1);
    }

    if (index && nAtoms > 0)
    {
        gmx_tng_setup_atom_subgroup(*output, nAtoms, index, indexGroupName);
    }

    /* If for some reason there are more requested atoms than there are atoms in the
     * molecular system create a number of implicit atoms (without atom data) to
     * compensate for that. */
    if (nAtoms >= 0)
    {
        tng_implicit_num_particles_set(*output, nAtoms);
    }
#else
    GMX_UNUSED_VALUE(filename);
    GMX_UNUSED_VALUE(mode);
    GMX_UNUSED_VALUE(input);
    GMX_UNUSED_VALUE(output);
    GMX_UNUSED_VALUE(nAtoms);
#endif
}

void gmx_write_tng_from_trxframe(tng_trajectory_t        output,
                                 t_trxframe             *frame,
                                 int                     natoms)
{
#ifdef GMX_USE_TNG
    if (frame->step > 0)
    {
        double timePerFrame = frame->time * PICO / frame->step;
        tng_time_per_frame_set(output, timePerFrame);
    }
    if (natoms < 0)
    {
        natoms = frame->natoms;
    }
    gmx_fwrite_tng(output,
                   TRUE,
                   frame->step,
                   frame->time,
                   0,
                   (const rvec *) frame->box,
                   natoms,
                   (const rvec *) frame->x,
                   (const rvec *) frame->v,
                   (const rvec *) frame->f);
#else
    GMX_UNUSED_VALUE(output);
    GMX_UNUSED_VALUE(frame);
#endif
}

#ifdef GMX_USE_TNG
static void
convert_array_to_real_array(void       *from,
                            real       *to,
                            const float fact,
                            const int   nAtoms,
                            const int   nValues,
                            const char  datatype)
{
    int i, j;

    switch (datatype)
    {
        case TNG_FLOAT_DATA:
            if (sizeof(real) == sizeof(float))
            {
                if (fact == 1)
                {
                    memcpy(to, from, nValues * sizeof(real) * nAtoms);
                }
                else
                {
                    for (i = 0; i < nAtoms; i++)
                    {
                        for (j = 0; j < nValues; j++)
                        {
                            to[i*nValues+j] = (real)((float *)from)[i*nValues+j] * fact;
                        }
                    }
                }
            }
            else
            {
                for (i = 0; i < nAtoms; i++)
                {
                    for (j = 0; j < nValues; j++)
                    {
                        to[i*nValues+j] = (real)((float *)from)[i*nValues+j] * fact;
                    }
                }
            }
            break;
        case TNG_INT_DATA:
            for (i = 0; i < nAtoms; i++)
            {
                for (j = 0; j < nValues; j++)
                {
                    to[i*nValues+j] = (real)((gmx_int64_t *)from)[i*nValues+j] * fact;
                }
            }
            break;
        case TNG_DOUBLE_DATA:
            if (sizeof(real) == sizeof(double))
            {
                if (fact == 1)
                {
                    memcpy(to, from, nValues * sizeof(real) * nAtoms);
                }
                else
                {
                    for (i = 0; i < nAtoms; i++)
                    {
                        for (j = 0; j < nValues; j++)
                        {
                            to[i*nValues+j] = (real)((double *)from)[i*nValues+j] * fact;
                        }
                    }
                }
            }
            else
            {
                for (i = 0; i < nAtoms; i++)
                {
                    for (j = 0; j < nValues; j++)
                    {
                        to[i*nValues+j] = (real)((double *)from)[i*nValues+j] * fact;
                    }
                }
            }
            break;
        default:
            gmx_incons("Illegal datatype when converting values to a real array!");
            return;
    }
    return;
}

static real getDistanceScaleFactor(tng_trajectory_t in)
{
    gmx_int64_t exp = -1;
    real        distanceScaleFactor;

    // TODO Hopefully, TNG 2.0 will do this kind of thing for us
    tng_distance_unit_exponential_get(in, &exp);

    // GROMACS expects distances in nm
    switch (exp)
    {
        case 9:
            distanceScaleFactor = NANO/NANO;
            break;
        case 10:
            distanceScaleFactor = NANO/ANGSTROM;
            break;
        default:
            distanceScaleFactor = pow(10.0, exp + 9.0);
    }

    return distanceScaleFactor;
}
#endif

void gmx_tng_setup_atom_subgroup(tng_trajectory_t tng,
                                 const int        nind,
                                 const atom_id   *ind,
                                 const char      *name)
{
#ifdef GMX_USE_TNG
    gmx_int64_t              nAtoms, cnt, nMols;
    tng_molecule_t           mol, iterMol;
    tng_chain_t              chain;
    tng_residue_t            res;
    tng_atom_t               atom;
    tng_function_status      stat;

    tng_num_particles_get(tng, &nAtoms);

    if (nAtoms == nind)
    {
        return;
    }

    stat = tng_molecule_find(tng, name, -1, &mol);
    if (stat == TNG_SUCCESS)
    {
        tng_molecule_num_atoms_get(tng, mol, &nAtoms);
        tng_molecule_cnt_get(tng, mol, &cnt);
        if (nAtoms == nind)
        {
            stat = TNG_SUCCESS;
        }
        else
        {
            stat = TNG_FAILURE;
        }
    }
    if (stat == TNG_FAILURE)
    {
        /* The indexed atoms are added to one separate molecule. */
        tng_molecule_alloc(tng, &mol);
        tng_molecule_name_set(tng, mol, name);
        tng_molecule_chain_add(tng, mol, "", &chain);

        for (int i = 0; i < nind; i++)
        {
            char        temp_name[256], temp_type[256];

            /* Try to retrieve the residue name of the atom */
            stat = tng_residue_name_of_particle_nr_get(tng, ind[i], temp_name, 256);
            if (stat != TNG_SUCCESS)
            {
                temp_name[0] = '\0';
            }
            /* Check if the molecule of the selection already contains this residue */
            if (tng_chain_residue_find(tng, chain, temp_name, -1, &res)
                != TNG_SUCCESS)
            {
                tng_chain_residue_add(tng, chain, temp_name, &res);
            }
            /* Try to find the original name and type of the atom */
            stat = tng_atom_name_of_particle_nr_get(tng, ind[i], temp_name, 256);
            if (stat != TNG_SUCCESS)
            {
                temp_name[0] = '\0';
            }
            stat = tng_atom_type_of_particle_nr_get(tng, ind[i], temp_type, 256);
            if (stat != TNG_SUCCESS)
            {
                temp_type[0] = '\0';
            }
            tng_residue_atom_w_id_add(tng, res, temp_name, temp_type, ind[i], &atom);
        }
        tng_molecule_existing_add(tng, &mol);
    }
    /* Set the count of the molecule containing the selected atoms to 1 and all
     * other molecules to 0 */
    tng_molecule_cnt_set(tng, mol, 1);
    tng_num_molecule_types_get(tng, &nMols);
    for (gmx_int64_t k = 0; k < nMols; k++)
    {
        tng_molecule_of_index_get(tng, k, &iterMol);
        if (iterMol == mol)
        {
            continue;
        }
        tng_molecule_cnt_set(tng, iterMol, 0);
    }
#else
    GMX_UNUSED_VALUE(tng);
    GMX_UNUSED_VALUE(nind);
    GMX_UNUSED_VALUE(ind);
    GMX_UNUSED_VALUE(name);
#endif
}

/* TODO: If/when TNG acquires the ability to copy data blocks without
 * uncompressing them, then this implemenation should be reconsidered.
 * Ideally, gmx trjconv -f a.tng -o b.tng -b 10 -e 20 would be fast
 * and lose no information. */
gmx_bool gmx_read_next_tng_frame(tng_trajectory_t            input,
                                 t_trxframe                 *fr,
                                 gmx_int64_t                *requestedIds,
                                 int                         numRequestedIds)
{
#ifdef GMX_USE_TNG
    gmx_bool                bOK = TRUE;
    tng_function_status     stat;
    gmx_int64_t             numberOfAtoms = -1, frameNumber = -1;
    gmx_int64_t             nBlocks, blockId, *blockIds = NULL, codecId;
    char                    datatype      = -1;
    void                   *values        = NULL;
    double                  frameTime     = -1.0;
    int                     size, blockDependency;
    float                   prec;
    const int               defaultNumIds = 5;
    static gmx_int64_t      fallbackRequestedIds[defaultNumIds] =
    {
        TNG_TRAJ_BOX_SHAPE, TNG_TRAJ_POSITIONS,
        TNG_TRAJ_VELOCITIES, TNG_TRAJ_FORCES,
        TNG_GMX_LAMBDA
    };


    fr->bStep     = FALSE;
    fr->bTime     = FALSE;
    fr->bLambda   = FALSE;
    fr->bAtoms    = FALSE;
    fr->bPrec     = FALSE;
    fr->bX        = FALSE;
    fr->bV        = FALSE;
    fr->bF        = FALSE;
    fr->bBox      = FALSE;

    /* If no specific IDs were requested read all block types that can
     * currently be interpreted */
    if (!requestedIds || numRequestedIds == 0)
    {
        numRequestedIds = defaultNumIds;
        requestedIds    = fallbackRequestedIds;
    }

    stat = tng_num_particles_get(input, &numberOfAtoms);
    if (stat != TNG_SUCCESS)
    {
        gmx_file("Cannot determine number of atoms from TNG file.");
    }
    fr->natoms = numberOfAtoms;

    if (!gmx_get_tng_data_block_types_of_next_frame(input,
                                                    fr->step,
                                                    numRequestedIds,
                                                    requestedIds,
                                                    &frameNumber,
                                                    &nBlocks,
                                                    &blockIds))
    {
        return FALSE;
    }

    if (nBlocks == 0)
    {
        return FALSE;
    }

    for (gmx_int64_t i = 0; i < nBlocks; i++)
    {
        blockId = blockIds[i];
        tng_data_block_dependency_get(input, blockId, &blockDependency);
        if (blockDependency & TNG_PARTICLE_DEPENDENT)
        {
            stat = tng_util_particle_data_next_frame_read(input,
                                                          blockId,
                                                          &values,
                                                          &datatype,
                                                          &frameNumber,
                                                          &frameTime);
        }
        else
        {
            stat = tng_util_non_particle_data_next_frame_read(input,
                                                              blockId,
                                                              &values,
                                                              &datatype,
                                                              &frameNumber,
                                                              &frameTime);
        }
        if (stat == TNG_CRITICAL)
        {
            gmx_file("Cannot read positions from TNG file.");
            return FALSE;
        }
        else if (stat == TNG_FAILURE)
        {
            continue;
        }
        switch (blockId)
        {
            case TNG_TRAJ_BOX_SHAPE:
                switch (datatype)
                {
                    case TNG_INT_DATA:
                        size = sizeof(gmx_int64_t);
                        break;
                    case TNG_FLOAT_DATA:
                        size = sizeof(float);
                        break;
                    case TNG_DOUBLE_DATA:
                        size = sizeof(double);
                        break;
                    default:
                        size = 0; /* Just to make the compiler happy. */
                        gmx_incons("Illegal datatype of box shape values!");
                }
                for (int i = 0; i < DIM; i++)
                {
                    convert_array_to_real_array((char *)(values) + size * i * DIM,
                                                (real *) fr->box[i],
                                                getDistanceScaleFactor(input),
                                                1,
                                                DIM,
                                                datatype);
                }
                fr->bBox = TRUE;
                break;
            case TNG_TRAJ_POSITIONS:
                srenew(fr->x, fr->natoms);
                convert_array_to_real_array(values,
                                            (real *) fr->x,
                                            getDistanceScaleFactor(input),
                                            fr->natoms,
                                            DIM,
                                            datatype);
                fr->bX = TRUE;
                tng_util_frame_current_compression_get(input, blockId, &codecId, &prec);
                /* This must be updated if/when more lossy compression methods are added */
                if (codecId == TNG_TNG_COMPRESSION)
                {
                    fr->prec  = prec;
                    fr->bPrec = TRUE;
                }
                break;
            case TNG_TRAJ_VELOCITIES:
                srenew(fr->v, fr->natoms);
                convert_array_to_real_array(values,
                                            (real *) fr->v,
                                            getDistanceScaleFactor(input),
                                            fr->natoms,
                                            DIM,
                                            datatype);
                fr->bV = TRUE;
                tng_util_frame_current_compression_get(input, blockId, &codecId, &prec);
                /* This must be updated if/when more lossy compression methods are added */
                if (codecId == TNG_TNG_COMPRESSION)
                {
                    fr->prec  = prec;
                    fr->bPrec = TRUE;
                }
                break;
            case TNG_TRAJ_FORCES:
                srenew(fr->f, fr->natoms);
                convert_array_to_real_array(values,
                                            (real *) fr->f,
                                            getDistanceScaleFactor(input),
                                            fr->natoms,
                                            DIM,
                                            datatype);
                fr->bF = TRUE;
                break;
            case TNG_GMX_LAMBDA:
                switch (datatype)
                {
                    case TNG_FLOAT_DATA:
                        fr->lambda = (*(float *)values);
                        break;
                    case TNG_DOUBLE_DATA:
                        fr->lambda = (*(double *)values);
                        break;
                    default:
                        gmx_incons("Illegal datatype lambda value!");
                }
                fr->bLambda = TRUE;
                break;
            default:
                gmx_warning("Illegal block type! Currently GROMACS tools can only handle certain data types. Skipping block.");
        }
        /* values does not have to be freed before reading next frame. It will
         * be reallocated if it is not NULL. */
    }

    fr->step  = (int) frameNumber;
    fr->bStep = TRUE;
    // Convert the time to ps
    fr->time  = frameTime / PICO;
    fr->bTime = TRUE;

    /* values must be freed before leaving this function */
    sfree(values);

    return bOK;
#else
    GMX_UNUSED_VALUE(input);
    GMX_UNUSED_VALUE(fr);
    GMX_UNUSED_VALUE(requestedIds);
    return FALSE;
#endif
}

void gmx_print_tng_molecule_system(tng_trajectory_t input,
                                   FILE            *stream)
{
#ifdef GMX_USE_TNG
    gmx_int64_t        nMolecules, nChains, nResidues, nAtoms, *molCntList;
    tng_molecule_t     molecule;
    tng_chain_t        chain;
    tng_residue_t      residue;
    tng_atom_t         atom;
    char               str[256], varNAtoms;

    tng_num_molecule_types_get(input, &nMolecules);
    tng_molecule_cnt_list_get(input, &molCntList);
    /* Can the number of particles change in the trajectory or is it constant? */
    tng_num_particles_variable_get(input, &varNAtoms);

    for (gmx_int64_t i = 0; i < nMolecules; i++)
    {
        tng_molecule_of_index_get(input, i, &molecule);
        tng_molecule_name_get(input, molecule, str, 256);
        if (varNAtoms == TNG_CONSTANT_N_ATOMS)
        {
            if ((int)molCntList[i] == 0)
            {
                continue;
            }
            fprintf(stream, "Molecule: %s, count: %d\n", str, (int)molCntList[i]);
        }
        else
        {
            fprintf(stream, "Molecule: %s\n", str);
        }
        tng_molecule_num_chains_get(input, molecule, &nChains);
        if (nChains > 0)
        {
            for (gmx_int64_t j = 0; j < nChains; j++)
            {
                tng_molecule_chain_of_index_get(input, molecule, j, &chain);
                tng_chain_name_get(input, chain, str, 256);
                fprintf(stream, "\tChain: %s\n", str);
                tng_chain_num_residues_get(input, chain, &nResidues);
                for (gmx_int64_t k = 0; k < nResidues; k++)
                {
                    tng_chain_residue_of_index_get(input, chain, k, &residue);
                    tng_residue_name_get(input, residue, str, 256);
                    fprintf(stream, "\t\tResidue: %s\n", str);
                    tng_residue_num_atoms_get(input, residue, &nAtoms);
                    for (gmx_int64_t l = 0; l < nAtoms; l++)
                    {
                        tng_residue_atom_of_index_get(input, residue, l, &atom);
                        tng_atom_name_get(input, atom, str, 256);
                        fprintf(stream, "\t\t\tAtom: %s", str);
                        tng_atom_type_get(input, atom, str, 256);
                        fprintf(stream, " (%s)\n", str);
                    }
                }
            }
        }
        /* It is possible to have a molecule without chains, in which case
         * residues in the molecule can be iterated through without going
         * through chains. */
        else
        {
            tng_molecule_num_residues_get(input, molecule, &nResidues);
            if (nResidues > 0)
            {
                for (gmx_int64_t k = 0; k < nResidues; k++)
                {
                    tng_molecule_residue_of_index_get(input, molecule, k, &residue);
                    tng_residue_name_get(input, residue, str, 256);
                    fprintf(stream, "\t\tResidue: %s\n", str);
                    tng_residue_num_atoms_get(input, residue, &nAtoms);
                    for (gmx_int64_t l = 0; l < nAtoms; l++)
                    {
                        tng_residue_atom_of_index_get(input, residue, l, &atom);
                        tng_atom_name_get(input, atom, str, 256);
                        fprintf(stream, "\t\t\tAtom: %s", str);
                        tng_atom_type_get(input, atom, str, 256);
                        fprintf(stream, " (%s)\n", str);
                    }
                }
            }
            else
            {
                tng_molecule_num_atoms_get(input, molecule, &nAtoms);
                for (gmx_int64_t l = 0; l < nAtoms; l++)
                {
                    tng_molecule_atom_of_index_get(input, molecule, l, &atom);
                    tng_atom_name_get(input, atom, str, 256);
                    fprintf(stream, "\t\t\tAtom: %s", str);
                    tng_atom_type_get(input, atom, str, 256);
                    fprintf(stream, " (%s)\n", str);
                }
            }
        }
    }
#else
    GMX_UNUSED_VALUE(input);
    GMX_UNUSED_VALUE(stream);
#endif
}

gmx_bool gmx_get_tng_data_block_types_of_next_frame(tng_trajectory_t     input,
                                                    int                  frame,
                                                    int                  nRequestedIds,
                                                    gmx_int64_t         *requestedIds,
                                                    gmx_int64_t         *nextFrame,
                                                    gmx_int64_t         *nBlocks,
                                                    gmx_int64_t        **blockIds)
{
#ifdef GMX_USE_TNG
    tng_function_status stat;

    stat = tng_util_trajectory_next_frame_present_data_blocks_find(input, frame,
                                                                   nRequestedIds, requestedIds,
                                                                   nextFrame,
                                                                   nBlocks, blockIds);

    if (stat == TNG_CRITICAL)
    {
        gmx_file("Cannot read TNG file. Cannot find data blocks of next frame.");
    }
    else if (stat == TNG_FAILURE)
    {
        return FALSE;
    }
    return TRUE;
#else
    GMX_UNUSED_VALUE(input);
    GMX_UNUSED_VALUE(frame);
    GMX_UNUSED_VALUE(nRequestedIds);
    GMX_UNUSED_VALUE(requestedIds);
    GMX_UNUSED_VALUE(nextFrame);
    GMX_UNUSED_VALUE(nBlocks);
    GMX_UNUSED_VALUE(blockIds);
    return FALSE;
#endif
}

gmx_bool gmx_get_tng_data_next_frame_of_block_type(tng_trajectory_t     input,
                                                   gmx_int64_t          blockId,
                                                   real               **values,
                                                   gmx_int64_t         *frameNumber,
                                                   double              *frameTime,
                                                   gmx_int64_t         *nValuesPerFrame,
                                                   gmx_int64_t         *nAtoms,
                                                   real                *prec,
                                                   char                *name,
                                                   int                  maxLen,
                                                   gmx_bool            *bOK)
{
#ifdef GMX_USE_TNG
    tng_function_status stat;
    char                datatype = -1;
    gmx_int64_t         codecId;
    int                 blockDependency;
    void               *data = 0;
    float               localPrec;

    stat = tng_data_block_name_get(input, blockId, name, maxLen);
    if (stat != TNG_SUCCESS)
    {
        gmx_file("Cannot read next frame of TNG file");
    }
    stat = tng_data_block_dependency_get(input, blockId, &blockDependency);
    if (stat != TNG_SUCCESS)
    {
        gmx_file("Cannot read next frame of TNG file");
    }
    if (blockDependency & TNG_PARTICLE_DEPENDENT)
    {
        tng_num_particles_get(input, nAtoms);
        stat = tng_util_particle_data_next_frame_read(input,
                                                      blockId,
                                                      &data,
                                                      &datatype,
                                                      frameNumber,
                                                      frameTime);
    }
    else
    {
        *nAtoms = 1; /* There are not actually any atoms, but it is used for
                        allocating memory */
        stat    = tng_util_non_particle_data_next_frame_read(input,
                                                             blockId,
                                                             &data,
                                                             &datatype,
                                                             frameNumber,
                                                             frameTime);
    }
    if (stat == TNG_CRITICAL)
    {
        gmx_file("Cannot read next frame of TNG file");
    }
    if (stat == TNG_FAILURE)
    {
        *bOK = TRUE;
        return FALSE;
    }

    stat = tng_data_block_num_values_per_frame_get(input, blockId, nValuesPerFrame);
    if (stat != TNG_SUCCESS)
    {
        gmx_file("Cannot read next frame of TNG file");
    }
    snew(*values, sizeof(real) * *nValuesPerFrame * *nAtoms);
    convert_array_to_real_array(data,
                                *values,
                                getDistanceScaleFactor(input),
                                *nAtoms,
                                *nValuesPerFrame,
                                datatype);

    tng_util_frame_current_compression_get(input, blockId, &codecId, &localPrec);

    /* This must be updated if/when more lossy compression methods are added */
    if (codecId != TNG_TNG_COMPRESSION)
    {
        *prec = -1.0;
    }
    else
    {
        *prec = localPrec;
    }

    *bOK = TRUE;
    return TRUE;
#else
    GMX_UNUSED_VALUE(input);
    GMX_UNUSED_VALUE(blockId);
    GMX_UNUSED_VALUE(values);
    GMX_UNUSED_VALUE(frameNumber);
    GMX_UNUSED_VALUE(frameTime);
    GMX_UNUSED_VALUE(nValuesPerFrame);
    GMX_UNUSED_VALUE(nAtoms);
    GMX_UNUSED_VALUE(prec);
    GMX_UNUSED_VALUE(name);
    GMX_UNUSED_VALUE(maxLen);
    GMX_UNUSED_VALUE(bOK);
    return FALSE;
#endif
}