def test_proc_struct_e(): ''' Test that proc_structs(filename) counts structs/atoms ''' filename = '../data/test_structs_e.txt' structs = tsp.read_structs(filename) struct_info = tsp.proc_structs(structs) num_structs = 3 num_atoms = [2, 4, 6] assert struct_info[0] == num_structs assert struct_info[1] == num_atoms
def test_proc_struct_e2(): ''' Test that proc_structs(filename) identifies invalids ''' filename = '../data/test_structs_e.txt' structs = tsp.read_structs(filename) struct_info = tsp.proc_structs(structs) num_inv = 1 list_inv = [1] assert struct_info[2][0] == num_inv assert struct_info[2][1] == list_inv
def test_proc_ts_coords(): ''' Test that proc_structs(filename) counts structs/atoms ''' filename = '../data/ts_coords.txt' structs = tsp.read_structs(filename) struct_info = tsp.proc_structs(structs) num_structs = 38 num_atoms = [ 35, 44, 38, 44, 50, 38, 50, 32, 41, 35, 41, 38, 41, 47, 47, 41, 35, 41, 41, 41, 41, 32, 50, 41, 47, 32, 47, 44, 38, 41, 47, 41, 44, 44, 38, 44, 38, 44 ] assert struct_info[0] == num_structs assert struct_info[1] == num_atoms