C++ (Cpp) mde_delta_h_reset 예제들

예제 #1

파일: mdebin_bar.c 프로젝트: martinhoefling/gromacs

/* initialize the delta_h list */
static void mde_delta_h_init(t_mde_delta_h *dh, int nbins,
                             double dx, unsigned int  ndhmax)
{
    int i;

    dh->ndhmax=ndhmax+2;
    for(i=0;i<2;i++)
    {
        dh->bin[i]=NULL;
    }

    snew(dh->dh, dh->ndhmax);
    snew(dh->dhf,dh->ndhmax);

    if ( nbins <= 0 || dx<GMX_REAL_EPS*10 )
    {
        dh->nhist=0;
    }
    else
    {
        int i;
        /* pre-allocate the histogram */
        dh->nhist=2; /* energies and derivatives histogram */
        dh->dx=dx;
        dh->nbins=nbins;
        for(i=0;i<dh->nhist;i++)
        {
            snew(dh->bin[i], dh->nbins);
        }
    }
    mde_delta_h_reset(dh);
}

예제 #2

파일: mdebin_bar.c 프로젝트: alwanderer/gromacs

/* reset the data for a new round */
void mde_delta_h_coll_reset(t_mde_delta_h_coll *dhc)
{
    int i;
    for (i = 0; i < dhc->ndh; i++)
    {
        if (dhc->dh[i].written)
        {
            /* we can now throw away the data */
            mde_delta_h_reset(dhc->dh + i);
        }
    }
    dhc->start_time_set = FALSE;
}

예제 #3

파일: mdebin_bar.c 프로젝트: alwanderer/gromacs

/* initialize the delta_h list */
static void mde_delta_h_init(t_mde_delta_h *dh, int nbins,
                             double dx, unsigned int  ndhmax,
                             int type, int derivative, int nlambda,
                             double *lambda)
{
    int i;

    dh->type       = type;
    dh->derivative = derivative;
    dh->lambda     = lambda;
    dh->nlambda    = nlambda;

    snew(dh->lambda, nlambda);
    for (i = 0; i < nlambda; i++)
    {
        dh->lambda[i] = lambda[i];
    }


    snew(dh->subblock_meta_d, dh->nlambda+1);

    dh->ndhmax = ndhmax+2;
    for (i = 0; i < 2; i++)
    {
        dh->bin[i] = NULL;
    }

    snew(dh->dh, dh->ndhmax);
    snew(dh->dhf, dh->ndhmax);

    if (nbins <= 0 || dx < GMX_REAL_EPS*10)
    {
        dh->nhist = 0;
    }
    else
    {
        int i;
        /* pre-allocate the histogram */
        dh->nhist = 2; /* energies and derivatives histogram */
        dh->dx    = dx;
        dh->nbins = nbins;
        for (i = 0; i < dh->nhist; i++)
        {
            snew(dh->bin[i], dh->nbins);
        }
    }
    mde_delta_h_reset(dh);
}