def get_pdb_writer(self):
return PDBWriter(
range(1,
len(self._atom_names) + 1),
self._atom_names,
self._residue_numbers,
self._residue_names,
)
def setUp(self):
self.atom_numbers = [1000, 1001]
self.atom_names = ["ABCD", "A2"]
self.residue_numbers = [999, 1000]
self.residue_names = ["XYZ", "R2"]
self.coords = np.zeros((2, 3))
self.coords[0, :] = 1.0
self.coords[1, :] = 2.0
self.writer = PDBWriter(self.atom_numbers, self.atom_names,
self.residue_numbers, self.residue_names)
def setUp(self):
self.atom_numbers = [1000, 1001]
self.atom_names = ['ABCD', 'A2']
self.residue_numbers = [999, 1000]
self.residue_names = ['XYZ', 'R2']
self.coords = np.zeros((2, 3))
self.coords[0, :] = 1.0
self.coords[1, :] = 2.0
self.writer = PDBWriter(self.atom_numbers, self.atom_names,
self.residue_numbers, self.residue_names)
def test_should_raise_with_wrong_number_of_residue_names(self):
with self.assertRaises(AssertionError):
PDBWriter(self.atom_numbers, self.atom_names, self.residue_numbers,
["R1"])