def test_hes_custom_weights(self, ens1, ens2): results, details = encore.hes([ens1, ens2], weights='mass') results_custom, details_custom = encore.hes([ens1, ens2], weights=(ens1.select_atoms('name CA').masses, ens2.select_atoms('name CA').masses)) result_value = results[0, 1] result_value_custom = results_custom[0, 1] assert_almost_equal(result_value, result_value_custom)
def test_hes_custom_weights(self): results, details = encore.hes([self.ens1, self.ens2], weights='mass') results_custom, details_custom = encore.hes( [self.ens1, self.ens2], weights=(self.ens1.atoms.CA.masses, self.ens2.atoms.CA.masses)) result_value = results[0, 1] result_value_custom = results_custom[0, 1] assert_almost_equal(result_value, result_value_custom)
def test_hes_custom_weights(self, ens1, ens2): results, details = encore.hes([ens1, ens2], weights='mass') results_custom, details_custom = encore.hes( [ens1, ens2], weights=(ens1.select_atoms('name CA').masses, ens2.select_atoms('name CA').masses)) result_value = results[0, 1] result_value_custom = results_custom[0, 1] assert_almost_equal(result_value, result_value_custom)
def test_hes_align(self, ens1, ens2): # This test is massively sensitive! # Get 5260 when masses were float32? results, details = encore.hes([ens1, ens2], align=True) result_value = results[0,1] expected_value = 2047.05 assert_almost_equal(result_value, expected_value, decimal=-3, err_msg="Unexpected value for Harmonic Ensemble Similarity: {0:f}. Expected {1:f}.".format(result_value, expected_value))
def test_hes_to_self(self, ens1): results, details = encore.hes([ens1, ens1]) result_value = results[0, 1] expected_value = 0. assert_almost_equal( result_value, expected_value, err_msg="Harmonic Ensemble Similarity to itself not zero: {0:f}". format(result_value))
def test_hes(self): results, details = encore.hes([self.ens1, self.ens2], weights='mass') result_value = results[0, 1] min_bound = 1E5 self.assertGreater( result_value, min_bound, msg= "Unexpected value for Harmonic Ensemble Similarity: {0:f}. Expected {1:f}." .format(result_value, min_bound))
def test_hes_error_estimation(self, ens1): expected_average = 10 expected_stdev = 12 averages, stdevs = encore.hes([ens1, ens1], estimate_error = True, bootstrapping_samples=10, selection="name CA and resnum 1-10") average = averages[0,1] stdev = stdevs[0,1] assert_almost_equal(average, expected_average, decimal=-2, err_msg="Unexpected average value for bootstrapped samples in Harmonic Ensemble imilarity") assert_almost_equal(stdev, expected_stdev, decimal=-2, err_msg="Unexpected standard daviation for bootstrapped samples in Harmonic Ensemble imilarity")
def test_hes_align(self, ens1, ens2): # This test is massively sensitive! # Get 5260 when masses were float32? results, details = encore.hes([ens1, ens2], align=True) result_value = results[0, 1] expected_value = 2047.05 assert_almost_equal( result_value, expected_value, decimal=-3, err_msg= "Unexpected value for Harmonic Ensemble Similarity: {0:f}. Expected {1:f}." .format(result_value, expected_value))
def test_hes_error_estimation(self, ens1): expected_average = 10 expected_stdev = 12 averages, stdevs = encore.hes([ens1, ens1], estimate_error=True, bootstrapping_samples=10, selection="name CA and resnum 1-10") average = averages[0, 1] stdev = stdevs[0, 1] assert_almost_equal( average, expected_average, decimal=-2, err_msg= "Unexpected average value for bootstrapped samples in Harmonic Ensemble imilarity" ) assert_almost_equal( stdev, expected_stdev, decimal=-2, err_msg= "Unexpected standard daviation for bootstrapped samples in Harmonic Ensemble imilarity" )
def test_hes(self, ens1, ens2): results, details = encore.hes([ens1, ens2], weights='mass') result_value = results[0, 1] min_bound = 1E5 assert result_value > min_bound, "Unexpected value for Harmonic " \ "Ensemble Similarity: {0:f}. Expected {1:f}.".format(result_value, min_bound)
def test_hes(self, ens1, ens2): results, details = encore.hes([ens1, ens2], weights='mass') result_value = results[0, 1] min_bound = 1E5 assert result_value > min_bound, "Unexpected value for Harmonic " \ "Ensemble Similarity: {0:f}. Expected {1:f}.".format(result_value, min_bound)
def test_hes_to_self(self, ens1): results, details = encore.hes([ens1, ens1]) result_value = results[0, 1] expected_value = 0. assert_almost_equal(result_value, expected_value, err_msg="Harmonic Ensemble Similarity to itself not zero: {0:f}".format(result_value))