Exemplos de structure_factor em Python

Exemplo n.º 1

def test_invalid_form_style():
    trj = md.load(get_fn("spce.xtc"), top=get_fn("spce.gro"))[:100]

    with pytest.raises(ValueError):
        structure_factor(trj,
                         Q_range=(0.5, 200),
                         framewise_rdf=False,
                         form="random")

Exemplo n.º 2

def test_structure_factor():
    trj = md.load(get_fn('spce.xtc'), top=get_fn('spce.gro'))[:100]

    Q, S = structure_factor(trj,
                            Q_range=(0.5, 200),
                            framewise_rdf=False,
                            method='fz')

Exemplo n.º 3

def test_sq_form(form):
    trj = md.load(get_fn("spce.xtc"), top=get_fn("spce.gro"))[:100]

    Q, S = structure_factor(trj,
                            Q_range=(0.5, 200),
                            framewise_rdf=False,
                            form=form)

Exemplo n.º 4

def test_structure_factor(weighting_factor):
    trj = md.load(get_fn("spce.xtc"), top=get_fn("spce.gro"))[:100]

    Q, S = structure_factor(trj,
                            Q_range=(0.5, 200),
                            framewise_rdf=False,
                            weighting_factor=weighting_factor)

Exemplo n.º 5

def test_invalid_sq_weigting_factor():
    trj = md.load(get_fn("spce.xtc"), top=get_fn("spce.gro"))[:100]

    with pytest.raises(ValueError):
        Q, S = structure_factor(trj,
                                Q_range=(0.5, 200),
                                framewise_rdf=False,
                                weighting_factor="invalid")