def test_q_4():
atoms, boxdims = pcs.make_crystal('bcc', repetitions = [4, 4, 4])
sys = pc.System()
sys.assign_atoms(atoms, boxdims)
#sys.get_neighbors(method = 'voronoi')
sys.get_neighbors(method = 'cutoff', cutoff=0.9)
sys.calculate_q([4, 6], averaged=True)
q = sys.get_qvals([4, 6], averaged=True)
assert np.round(np.mean(np.array(q[0])), decimals=2) == 0.51 , "Calculated q4 value is wrong!"
assert np.round(np.mean(np.array(q[1])), decimals=2) == 0.63 , "Calculated q4 value is wrong!"
q = sys.get_qvals([4, 6])
assert np.round(np.mean(np.array(q[0])), decimals=2) == 0.51 , "Calculated q4 value is wrong!"
assert np.round(np.mean(np.array(q[1])), decimals=2) == 0.63 , "Calculated q4 value is wrong!"
def test_q_list():
#this might take a while, it will find all qs
atoms, boxdims = pcs.make_crystal('bcc', repetitions=[4, 4, 4])
sys = pc.System()
sys.assign_atoms(atoms, boxdims)
sys.get_neighbors(method='voronoi')
sys.calculate_q([2, 4], averaged=True)
q = sys.get_qvals([2, 4], averaged=True)
def test_q_8():
atoms, boxdims = pcs.make_crystal('bcc', repetitions = [4, 4, 4])
sys = pc.System()
sys.assign_atoms(atoms, boxdims)
sys.get_neighbors(method = 'voronoi')
sys.calculate_q(8, averaged=True)
q = sys.get_qvals(8, averaged=True)
assert np.round(np.mean(np.array(q)), decimals=2) == 0.33
def test_q_2():
#this might take a while, it will find all qs
atoms, boxdims = pcs.make_crystal('bcc', repetitions = [6, 6, 6])
sys = pc.System()
sys.assign_atoms(atoms, boxdims)
#sys.read_inputfile("tests/bcc.dat")
sys.get_neighbors(method = 'voronoi')
#sys.get_neighbors(method = 'cutoff', cutoff=0.9)
sys.calculate_q(2)
q = sys.get_qvals(2)
assert np.round(np.mean(np.array(q)), decimals=2) == 0.00
