Esempi in C++ (Cpp) per gmx_stats_compute

Esempio n. 1

File: gmx_statistics.c Progetto: alwanderer/gromacs

int gmx_stats_get_ase(gmx_stats_t gstats, real *aver, real *sigma, real *error)
{
    gmx_stats *stats = (gmx_stats *) gstats;
    int        ok;

    if ((ok = gmx_stats_compute(stats, elsqWEIGHT_NONE)) != estatsOK)
    {
        return ok;
    }

    if (NULL != aver)
    {
        *aver  = stats->aver;
    }
    if (NULL != sigma)
    {
        *sigma = stats->sigma_aver;
    }
    if (NULL != error)
    {
        *error = stats->error;
    }

    return estatsOK;
}

Esempio n. 2

File: gmx_statistics.c Progetto: alwanderer/gromacs

int gmx_stats_get_a(gmx_stats_t gstats, int weight, real *a, real *da,
                    real *chi2, real *Rfit)
{
    gmx_stats *stats = (gmx_stats *) gstats;
    int        ok;

    if ((ok = gmx_stats_compute(stats, weight)) != estatsOK)
    {
        return ok;
    }
    if (NULL != a)
    {
        *a    = stats->aa;
    }
    if (NULL != da)
    {
        *da   = stats->sigma_aa;
    }
    if (NULL != chi2)
    {
        *chi2 = stats->chi2aa;
    }
    if (NULL != Rfit)
    {
        *Rfit = stats->Rfitaa;
    }

    return estatsOK;
}

Esempio n. 3

File: gmx_statistics.c Progetto: alwanderer/gromacs

int gmx_stats_get_rmsd(gmx_stats_t gstats, real *rmsd)
{
    gmx_stats *stats = (gmx_stats *) gstats;
    int        ok;

    if ((ok = gmx_stats_compute(stats, elsqWEIGHT_NONE)) != estatsOK)
    {
        return ok;
    }

    *rmsd = stats->rmsd;

    return estatsOK;
}

Esempio n. 4

File: gmx_statistics.c Progetto: alwanderer/gromacs

int gmx_stats_get_corr_coeff(gmx_stats_t gstats, real *R)
{
    gmx_stats *stats = (gmx_stats *) gstats;
    int        ok;

    if ((ok = gmx_stats_compute(stats, elsqWEIGHT_NONE)) != estatsOK)
    {
        return ok;
    }

    *R = stats->Rdata;

    return estatsOK;
}

Esempio n. 5

File: gmx_statistics.c Progetto: alwanderer/gromacs

int gmx_stats_get_error(gmx_stats_t gstats, real *error)
{
    gmx_stats *stats = (gmx_stats *) gstats;
    int        ok;

    if ((ok = gmx_stats_compute(stats, elsqWEIGHT_NONE)) != estatsOK)
    {
        return ok;
    }

    *error = stats->error;

    return estatsOK;
}

Esempio n. 6

File: gmx_statistics.c Progetto: alwanderer/gromacs

int gmx_stats_get_sigma(gmx_stats_t gstats, real *sigma)
{
    gmx_stats *stats = (gmx_stats *) gstats;
    int        ok;

    if ((ok = gmx_stats_compute(stats, elsqWEIGHT_NONE)) != estatsOK)
    {
        return ok;
    }

    *sigma = stats->sigma_aver;

    return estatsOK;
}

Esempio n. 7

File: gmx_statistics.c Progetto: alwanderer/gromacs

int gmx_stats_get_average(gmx_stats_t gstats, real *aver)
{
    gmx_stats *stats = (gmx_stats *) gstats;
    int        ok;

    if ((ok = gmx_stats_compute(stats, elsqWEIGHT_NONE)) != estatsOK)
    {
        return ok;
    }

    *aver = stats->aver;

    return estatsOK;
}

Esempio n. 8

File: statistics.cpp Progetto: MelroLeandro/gromacs

int gmx_stats_get_ab(gmx_stats_t gstats, int weight,
                     real *a, real *b, real *da, real *db,
                     real *chi2, real *Rfit)
{
    gmx_stats *stats = gstats;
    int        ok;

    if ((ok = gmx_stats_compute(stats, weight)) != estatsOK)
    {
        return ok;
    }
    if (NULL != a)
    {
        *a    = stats->a;
    }
    if (NULL != b)
    {
        *b    = stats->b;
    }
    if (NULL != da)
    {
        *da   = stats->sigma_a;
    }
    if (NULL != db)
    {
        *db   = stats->sigma_b;
    }
    if (NULL != chi2)
    {
        *chi2 = stats->chi2;
    }
    if (NULL != Rfit)
    {
        *Rfit = stats->Rfit;
    }

    return estatsOK;
}