C++ (Cpp) tng_distance_unit_exponential_get Examples

Example #1

File: tngplugin.C Project: tmd-gpat/MOLding

static void *open_tng_read(const char *filename, const char*,
                           int *natoms)
{
    tngdata *tng;
    tng_function_status stat;
    int64_t n, exp;

    tng = new tngdata;

    stat = tng_util_trajectory_open(filename, 'r', &tng->tng_traj);
    if(stat != TNG_SUCCESS)
    {
        fprintf(stderr, "tngplugin) Cannot open file '%s'\n", filename);
        return NULL;
    }

    tng_num_particles_get(tng->tng_traj, &n);
    *natoms = (int)n;
    tng->natoms = (int)n;
    tng->step = 0;
    tng_num_frames_get(tng->tng_traj, &n);
    tng->n_frames = n;
    tng->has_velocities = 0;

    tng_distance_unit_exponential_get(tng->tng_traj, &exp);
    tng->coord_exponential = (int) exp;


    return tng;
}

Example #2

File: tngio_for_tools.cpp Project: MichalKononenko/gromacs

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;
}