C++ (Cpp) max_pull_distance2 Beispiele

Beispiel #1

Datei: pull.c Projekt: exianshine/gromacs

static void get_pull_coord_dr(const t_pull *pull,
                              int coord_ind,
                              const t_pbc *pbc, double t,
                              dvec dr)
{
    double              md2;
    const t_pull_coord *pcrd;

    if (pull->eGeom == epullgDIRPBC)
    {
        md2 = -1;
    }
    else
    {
        md2 = max_pull_distance2(pull, pbc);
    }

    pcrd = &pull->coord[coord_ind];

    low_get_pull_coord_dr(pull, pcrd, pbc, t,
                          pull->group[pcrd->group[1]].x,
                          PULL_CYL(pull) ? pull->dyna[coord_ind].x : pull->group[pcrd->group[0]].x,
                          md2,
                          dr);
}

Beispiel #2

Datei: pull.c Projekt: martinhoefling/gromacs

static void get_pullgrp_dr(const t_pull *pull,const t_pbc *pbc,int g,double t,
                           dvec dr)
{
    double md2;

    if (pull->eGeom == epullgDIRPBC)
    {
        md2 = -1;
    }
    else
    {
        md2 = max_pull_distance2(pull,pbc);
    }

    get_pullgrps_dr(pull,pbc,g,t,
                    pull->grp[g].x,
                    PULL_CYL(pull) ? pull->dyna[g].x : pull->grp[0].x,
                    md2,
                    dr);
}