def test_select_one_atom(self):
traj_handler = TrajectoryHandlerStub([("one atom",[[[1,2,3]]]),
("another atom", [[[4,5,6]]]),
("two atoms", [[[4,5,6],[7,8,9]]]),
("no atoms", [[]])])
self.assertItemsEqual([1,2,3], RMSDMatrixBuilder.select_one_atom(traj_handler, "one atom"))
with self.assertRaises(SystemExit):
RMSDMatrixBuilder.select_one_atom(traj_handler, "two atoms")
with self.assertRaises(SystemExit):
RMSDMatrixBuilder.select_one_atom(traj_handler, "no atoms")
def test_select_one_atom(self):
traj_handler = TrajectoryHandlerStub([("one atom", [[[1, 2, 3]]]),
("another atom", [[[4, 5, 6]]]),
("two atoms", [[[4, 5, 6],
[7, 8, 9]]]),
("no atoms", [[]])])
self.assertItemsEqual([1, 2, 3],
RMSDMatrixBuilder.select_one_atom(
traj_handler, "one atom"))
with self.assertRaises(SystemExit):
RMSDMatrixBuilder.select_one_atom(traj_handler, "two atoms")
with self.assertRaises(SystemExit):
RMSDMatrixBuilder.select_one_atom(traj_handler, "no atoms")
