Python make_wall_lj_paramsの例

コード例 #1

    def process_coeff(self, coeff):
        epsilon = coeff['epsilon'];
        sigma = coeff['sigma'];
        alpha = coeff['alpha'];

        lj1 = 4.0 * epsilon * math.pow(sigma, 12.0);
        lj2 = alpha * 4.0 * epsilon * math.pow(sigma, 6.0);
        return _md.make_wall_lj_params(_hoomd.make_scalar2(lj1, lj2), coeff['r_cut']*coeff['r_cut'], coeff['r_extrap']);

コード例 #2

ファイル: wall.py プロジェクト: joaander/hoomd-blue

    def process_coeff(self, coeff):
        epsilon = coeff['epsilon'];
        sigma = coeff['sigma'];
        alpha = coeff['alpha'];

        lj1 = 4.0 * epsilon * math.pow(sigma, 12.0);
        lj2 = alpha * 4.0 * epsilon * math.pow(sigma, 6.0);
        return _md.make_wall_lj_params(_hoomd.make_scalar2(lj1, lj2), coeff['r_cut']*coeff['r_cut'], coeff['r_extrap']);