def test_broken(self): lattice=CubicLattice() coords=[[0,0,0], [0,0,1], [0,5,1], [0,5,0]] structure=LatticeStructure(lattice,coords) self.assertTrue(structure.broken_chain())
def test_multidomain(self): lattice=CubicLattice() coords=[[0,0,0], [0,0,1], [0,0,2], [0,0,3], [0,1,3], [0,1,2], [0,1,1], [0,1,0]] structure=LatticeStructure(lattice,coords, chain_list=[4,4]) structure.make_contact_map() self.assertEqual(4,len(structure.contact_map)) self.assertEqual(0,len(structure.overlap_map)) self.assertFalse(structure.broken_chain()) self.assertEqual(2,structure.num_chains) self.assertEqual(1,structure.coordination_no[0]) self.assertEqual(1,structure.coordination_no[1])