Exemplos de array_to_cpptraj_range em Python

Exemplo n.º 1

Arquivo: test_array_to_resrange.py Projeto: sridharkumarkannam/pytraj

    def test_0(self):
        traj = pt.iterload(fn('Tc5b.x'), fn('Tc5b.top'))
        from pytraj.utils import convert as cv
        cv.array_to_cpptraj_range(range(7))

        a0 = pt.multidihedral(traj, resrange='1-7').values
        a1 = pt.multidihedral(traj, resrange=range(7)).values
        aa_eq(a0.flatten(), a1.flatten())

Exemplo n.º 2

Arquivo: get_common_objects.py Projeto: recherHE/pytraj

def get_resrange(resrange):
    '''return resrange as a string

    Examples
    --------
    >>> get_resrange('1-3')
    'resrange 1-3'
    >>> get_resrange(0)
    'resrange 1'
    >>> get_resrange(range(3))
    'resrange 1,2,3'
    >>> get_resrange([2, 5, 7])
    'resrange 3,6,8'
    >>> get_resrange(None)
    ''
    '''
    from pytraj.utils import convert, is_int

    if resrange is not None:
        if is_int(resrange):
            resrange = [
                resrange,
            ]
        if isinstance(resrange, string_types):
            _resrange = "resrange " + resrange
        else:
            _resrange = convert.array_to_cpptraj_range(resrange)
            _resrange = "resrange " + str(_resrange)
    else:
        _resrange = ""
    return _resrange

Exemplo n.º 3

Arquivo: test_array_to_resrange.py Projeto: josejames00/pytraj

    def test_0(self):
        traj = pt.iterload("./data/Tc5b.x", "./data/Tc5b.top")
        from pytraj.utils import convert as cv
        arange = cv.array_to_cpptraj_range(range(7))

        a0 = pt.multidihedral(traj, resrange='1-7').values
        a1 = pt.multidihedral(traj, resrange=range(7)).values
        aa_eq(a0.flatten(), a1.flatten())