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