def test_optimization_score():
"""
Assert that *n* randomly drawn conformations score worse than an
optimization with *m* steps.
"""
N_RANDOM = 5000
N_STEPS = 100
np.random.seed(0)
matrix = SubstitutionMatrix.std_protein_matrix()
alphabet = ProteinSequence.alphabet
space = gecos.ColorSpace()
score_func = gecos.DefaultScoreFunction(matrix)
optimizer = gecos.ColorOptimizer(alphabet, score_func, space)
optimizer.optimize(N_STEPS, 1, 5)
optimized_score = optimizer.get_result().score
scores = []
for _ in range(N_RANDOM):
# Get score for random conformation
random_coord = _draw_random(len(alphabet), space)
scores.append(score_func(random_coord))
assert (np.array(scores) > optimized_score).all()
def test_scale_factor():
"""
The score for a random conformation of two symbols should be equal
for all conformations at a contrast factor of 0, due to the scale
factor.
Due to scaling, the distance should always be the
equilibrium distance of the harmonic potential -> score = 0.
"""
N_RANDOM = 1000
np.random.seed(0)
# Create alphabet with two symbols
# and a identity substution matrix for it
alph = Alphabet(["A", "B"])
matrix = SubstitutionMatrix(alph, alph, np.identity(len(alph)))
# Important: contrast factor must be 0
score_func = gecos.DefaultScoreFunction(matrix, contrast=0)
space = gecos.ColorSpace()
scores = []
for _ in range(N_RANDOM):
# Get score for random conformation
random_coord = _draw_random(len(alph), space)
scores.append(score_func(random_coord))
assert scores == pytest.approx([0] * len(scores))
def test_optimized_distances():
"""
Assert that three symbols have an almost optimal conformation after
the optimization.
Three symbols can always be arranged optimally, as long as no
distance is larger than the combined other two distances.
"""
N_STEPS = 20000
np.random.seed(0)
# Create alphabet with two symbols
# and a identity substution matrix for it
alph = Alphabet(["A", "B", "C"])
score_matrix = [
[10, 5, 3],
[ 5, 10, 2],
[ 3, 2, 10]
]
matrix = SubstitutionMatrix(alph, alph, np.array(score_matrix))
# Contrast factor is 0 to optimize only for pairwise distances
score_func = gecos.DefaultScoreFunction(matrix, contrast=0)
distance_matrix = score_func._matrix
a_to_b_ref = distance_matrix[1,0]
a_to_c_ref = distance_matrix[2,0]
b_to_c_ref = distance_matrix[2,1]
space = gecos.ColorSpace()
start_coord = _draw_random(len(alph), gecos.ColorSpace())
start_score = score_func(start_coord)
optimizer = gecos.ColorOptimizer(alph, score_func, space)
optimizer.set_coordinates(start_coord)
optimizer.optimize(N_STEPS, 0.001, 0.05)
result = optimizer.get_result()
optimized_coord = result.lab_colors
optimized_score = result.score
# Expect 0, since all three symbols can be arranged optimally,
# i.e. all distances can be the equilibrium distance
assert optimized_score < 0.01 * start_score
# In an optimal conformation the normed distance
# between each pair of symbols is equal to the respective distance
# in the distance matrix
a_to_b_test = _distance(optimized_coord[0], optimized_coord[1])
a_to_c_test = _distance(optimized_coord[0], optimized_coord[2])
b_to_c_test = _distance(optimized_coord[1], optimized_coord[2])
mean_dist = np.mean([a_to_b_test, a_to_c_test, b_to_c_test])
a_to_b_test /= mean_dist
a_to_c_test /= mean_dist
b_to_c_test /= mean_dist
assert a_to_b_test == pytest.approx(a_to_b_ref, rel=0.1)
assert a_to_c_test == pytest.approx(a_to_c_ref, rel=0.1)
assert b_to_c_test == pytest.approx(b_to_c_ref, rel=0.1)