C++ (Cpp) gmx_ana_pos_append_finish 예제들

예제 #1

파일: sm_permute.cpp 프로젝트: daniellandau/gromacs

static void
evaluate_permute(t_topology * /* top */, t_trxframe * /* fr */, t_pbc * /* pbc */,
                 gmx_ana_pos_t *p, gmx_ana_selvalue_t *out, void *data)
{
    t_methoddata_permute *d = (t_methoddata_permute *)data;
    int                   i, j, b;
    int                   refid;

    if (d->p.count() % d->n != 0)
    {
        GMX_THROW(gmx::InconsistentInputError(
                          gmx::formatString("The number of positions to be permuted is not divisible by %d", d->n)));
    }
    gmx_ana_pos_empty(out->u.p);
    for (i = 0; i < d->p.count(); i += d->n)
    {
        for (j = 0; j < d->n; ++j)
        {
            b     = i + d->rperm[j];
            refid = d->p.m.refid[b];
            if (refid != -1)
            {
                /* De-permute the reference ID */
                refid = refid - (refid % d->n) + d->perm[refid % d->n];
            }
            gmx_ana_pos_append(out->u.p, p, b, refid);
        }
    }
    gmx_ana_pos_append_finish(out->u.p);
}

예제 #2

파일: sm_merge.cpp 프로젝트: Marcello-Sega/gromacs

static void
evaluate_merge(t_topology * /* top */, t_trxframe * /* fr */, t_pbc * /* pbc */,
               gmx_ana_pos_t * /* p */, gmx_ana_selvalue_t *out, void *data)
{
    t_methoddata_merge *d = (t_methoddata_merge *)data;
    int                 i, j;
    int                 refid;

    if (d->p1.count() != d->stride*d->p2.count())
    {
        GMX_THROW(gmx::InconsistentInputError("The number of positions to be merged are not compatible"));
    }
    gmx_ana_pos_empty(out->u.p);
    for (i = 0; i < d->p2.count(); ++i)
    {
        for (j = 0; j < d->stride; ++j)
        {
            refid = d->p1.m.refid[d->stride*i+j];
            if (refid != -1)
            {
                refid = (d->stride+1) * (refid / d->stride) + (refid % d->stride);
            }
            gmx_ana_pos_append(out->u.p, &d->p1, d->stride*i+j, refid);
        }
        refid = (d->stride+1)*d->p2.m.refid[i] + d->stride;
        gmx_ana_pos_append(out->u.p, &d->p2, i, refid);
    }
    gmx_ana_pos_append_finish(out->u.p);
}

예제 #3

파일: sm_merge.cpp 프로젝트: Marcello-Sega/gromacs

static void
evaluate_plus(t_topology * /* top */, t_trxframe * /* fr */, t_pbc * /* pbc */,
              gmx_ana_pos_t * /* p */, gmx_ana_selvalue_t *out, void *data)
{
    t_methoddata_merge *d = (t_methoddata_merge *)data;
    int                 i;
    int                 refid;

    gmx_ana_pos_empty(out->u.p);
    for (i = 0; i < d->p1.count(); ++i)
    {
        refid = d->p1.m.refid[i];
        gmx_ana_pos_append(out->u.p, &d->p1, i, refid);
    }
    for (i = 0; i < d->p2.count(); ++i)
    {
        refid = d->p2.m.refid[i];
        if (refid != -1)
        {
            refid += d->p1.m.b.nr;
        }
        gmx_ana_pos_append(out->u.p, &d->p2, i, refid);
    }
    gmx_ana_pos_append_finish(out->u.p);
}

예제 #4

파일: sm_permute.cpp 프로젝트: aeszter/gromacs

/*!
 * \param[in]  top   Not used.
 * \param[in]  fr    Not used.
 * \param[in]  pbc   Not used.
 * \param[in]  p     Positions to permute (should point to \p data->p).
 * \param[out] out   Output data structure (\p out->u.p is used).
 * \param[in]  data  Should point to a \p t_methoddata_permute.
 * \returns    0 if \p p could be permuted, -1 on error.
 *
 * Returns -1 if the size of \p p is not divisible by the number of
 * elements in the permutation.
 */
static int
evaluate_permute(t_topology *top, t_trxframe *fr, t_pbc *pbc,
                 gmx_ana_pos_t *p, gmx_ana_selvalue_t *out, void *data)
{
    t_methoddata_permute *d = (t_methoddata_permute *)data;
    int                   i, j, b, k;
    int                   refid;

    if (d->p.nr % d->n != 0)
    {
        fprintf(stderr, "error: the number of positions to be permuted is not divisible by %d\n",
                d->n);
        return -1;
    }
    d->g.isize = 0;
    gmx_ana_pos_empty(out->u.p);
    for (i = 0; i < d->p.nr; i += d->n)
    {
        for (j = 0; j < d->n; ++j)
        {
            b = i + d->rperm[j];
            refid = d->p.m.refid[b];
            if (refid != -1)
            {
                /* De-permute the reference ID */
                refid = refid - (refid % d->n) + d->perm[refid % d->n];
            }
            gmx_ana_pos_append(out->u.p, &d->g, p, b, refid);
        }
    }
    gmx_ana_pos_append_finish(out->u.p);
    return 0;
}