C++ (Cpp) gmx_mtop_atomloop_all_destroy示例

示例#1

文件： mtop_util.c 项目： BioinformaticsArchive/GromPy

bool gmx_mtop_atomloop_all_next(gmx_mtop_atomloop_all_t aloop,
                                int *at_global,t_atom **atom)
{
    if (aloop == NULL)
    {
        gmx_incons("gmx_mtop_atomloop_all_next called without calling gmx_mtop_atomloop_all_init");
    }

    aloop->at_local++;
    aloop->at_global++;

    if (aloop->at_local >= aloop->atoms->nr)
    {
        aloop->resnr_offset += aloop->atoms->nres;
        aloop->mol++;
        aloop->at_local = 0;
        if (aloop->mol >= aloop->mtop->molblock[aloop->mblock].nmol)
        {
            aloop->mblock++;
            if (aloop->mblock >= aloop->mtop->nmolblock)
            {
                gmx_mtop_atomloop_all_destroy(aloop);
                return FALSE;
            }
            aloop->atoms = &aloop->mtop->moltype[aloop->mtop->molblock[aloop->mblock].type].atoms;
            aloop->mol = 0;
        }
    }

    *at_global = aloop->at_global;
    *atom      = &aloop->atoms->atom[aloop->at_local];

    return TRUE;
}

示例#2

文件： mtop_util.c 项目： TTarenzi/MMCG-HAdResS

gmx_bool gmx_mtop_atomloop_all_next(gmx_mtop_atomloop_all_t aloop,
                                int *at_global,t_atom **atom)
{
    if (aloop == NULL)
    {
        gmx_incons("gmx_mtop_atomloop_all_next called without calling gmx_mtop_atomloop_all_init");
    }

    aloop->at_local++;
    aloop->at_global++;

    if (aloop->at_local >= aloop->atoms->nr)
    {
        if (aloop->atoms->nres <= aloop->mtop->maxres_renum)
        {
            /* Single residue molecule, increase the count with one */
            aloop->maxresnr += aloop->atoms->nres;
        }
        aloop->mol++;
        aloop->at_local = 0;
        if (aloop->mol >= aloop->mtop->molblock[aloop->mblock].nmol)
        {
            aloop->mblock++;
            if (aloop->mblock >= aloop->mtop->nmolblock)
            {
                gmx_mtop_atomloop_all_destroy(aloop);
                return FALSE;
            }
            aloop->atoms = &aloop->mtop->moltype[aloop->mtop->molblock[aloop->mblock].type].atoms;
            aloop->mol = 0;
        }
    }

    *at_global = aloop->at_global;
    *atom      = &aloop->atoms->atom[aloop->at_local];

    return TRUE;
}