def test_port_init_shift(self, ethane):
mb.translate_to(ethane, np.ones(3))
separation = [1, 2, 3]
port = mb.Port(anchor=ethane, separation=separation)
assert [
ethane.center[i] + separation[i] == coord
for i, (coord, sep) in enumerate(zip(port.center, separation))
]
def __init__(self):
super(Ester, self).__init__()
mb.load('ester.pdb', compound=self, relative_to_module=self.__module__)
mb.translate(self, -self[0].pos)
self.add(mb.Port(anchor=self[2]), 'up')
mb.rotate_around_z(self['up'], np.pi / 2)
mb.translate_to(self['up'], self[2].pos + np.array([0.07, 0, 0]))
self.add(mb.Port(anchor=self[0]), 'down')
mb.rotate_around_z(self['down'], np.pi / 2)
mb.translate(self['down'], np.array([-0.07, 0, 0]))
def __init__(self):
super(Ester, self).__init__()
mb.load('ester.pdb', compound=self, relative_to_module=self.__module__)
mb.translate(self, -self[0].pos)
self.add(mb.Port(anchor=self[2]), 'up')
mb.spin_z(self['up'], np.pi / 2)
mb.translate_to(self['up'], np.array([0.07, 0, 0]))
self.add(mb.Port(anchor=self[0]), 'down')
mb.spin_z(self['down'], np.pi / 2)
mb.translate(self['down'], np.array([-0.07, 0, 0]))
def test_port_init_shift_0(self, ethane):
mb.translate_to(ethane, np.ones(3))
port = mb.Port(anchor=ethane, separation=0)
assert [
ethane.center[i] == coord for i, coord in enumerate(port.center)
]
def test_port_init_shift(self, ethane):
mb.translate_to(ethane, np.ones(3))
separation = [1, 2, 3]
port = mb.Port(anchor=ethane, separation=separation)
assert [ethane.center[i]+separation[i]==coord
for i, (coord, sep) in enumerate(zip(port.center, separation))]
def test_port_init_shift_0(self, ethane):
mb.translate_to(ethane, np.ones(3))
port = mb.Port(anchor=ethane, separation=0)
assert [ethane.center[i]==coord for i,coord in enumerate(port.center)]