diff --git a/pyinteraph/motion_correlation.py b/pyinteraph/motion_correlation.py index d078a89..6fdf28b 100644 --- a/pyinteraph/motion_correlation.py +++ b/pyinteraph/motion_correlation.py @@ -7,7 +7,10 @@ import sys def calculate_dccm(fluct): - """ Generates n*n matrix showing the paired movement of the n residues """ + """ + Generates n*n matrix showing the paired movement of the n residues + according to dynamical cross-correlation + """ n_frames, n_res, _ = fluct.shape # making the columns into frames and then flattening so that each row is a time series of the motion of each residue @@ -19,6 +22,49 @@ def calculate_dccm(fluct): dccm = cov / denom return dccm +def calculate_lmi(fluct): + """ + Generates n*n matrix showing the paired movement of the n residues + according to linear mutual information + """ + n_frames, n_res, _ = fluct.shape + epsilon = 1e-6 + + # computing per residue covariance and log-determinants + Ci_list = [] + logdet_list = [] + + for i in range(n_res): + Xi = fluct[:,i,:] + Ci = Xi.T @ Xi / (n_frames - 1) # calculating 3*3 covariance matrix for each residue + Ci_list.append(Ci) + _, logdet = np.linalg.slogdet(Ci + epsilon * np.eye(3)) # log(det(Ci)) and small regularization term added to avoid det(Ci) = 0 + logdet_list.append(logdet) + + # pairwise calculations + lmi_norm = np.eye(n_res) + + for i in range(n_res): + Xi = fluct[:,i,:] + + for j in range(i+1, n_res): + Xj = fluct[:,j,:] + + C_cross = Xi.T @ Xj / (n_frames - 1) # 3*3 cross-covariance matrix between pairs of residues + + Cij = np.block([ # 6*6 joint covariance matrix where diagonals are covariance matrices of the 2 residues + [Ci_list[i], C_cross ], # and non-diagonals are the cross-covariance matrices + [C_cross.T, Ci_list[j]] + ]) + epsilon * np.eye(6) + + _, logdet_Cij = np.linalg.slogdet(Cij) + + raw = max(0.0, 0.5 * (logdet_list[i] + logdet_list[j] - logdet_Cij)) + norm = np.sqrt(1.0 - np.exp(-2.0 * raw/3.0)) # Normalizing + + lmi_norm[i,j] = lmi_norm[j,i] = norm + return lmi_norm + def main(): parser = argparse.ArgumentParser(description="Compute correlation metrics from MD trajectory") @@ -60,7 +106,7 @@ def main(): ) parser.add_argument( - "-c", "--dccm-csv", + "-c", "--csv", default = "dccm.csv", help = "Output file name for CSV format (default: dccm.csv)" ) @@ -91,18 +137,17 @@ def main(): mean_pos = coords.mean(axis=0) fluct = coords - mean_pos - # Calculate correlation matrices if args.method == "dccm": # lmi to be added result = calculate_dccm(fluct) elif args.method == "lmi": - raise NotImplementedError("The calculation of LMI is not implemented yet") + result = calculate_lmi(fluct) np.savetxt(args.output, result, delimiter=" ") # writing to a .dat file # Writing a CSV file with residue pairs - with open(args.dccm_csv, "w") as outfile: + with open(args.csv, "w") as outfile: outfile.write("chain1,residue_number1,residue_name1,atom1," "chain2,residue_number2,residue_name2,atom2,correlation\n" ) diff --git 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first column which contains just row number return np.loadtxt(os.path.join(ref_dir, 'dccm_ca_aligned_to_ref.csv'), delimiter=',')[:,1:] +@pytest.fixture +def reference_lmi(ref_dir): + # load and remove first column which contains just row number + return np.loadtxt(os.path.join(ref_dir, 'lmi_ca_aligned_to_ref.csv'), delimiter=',')[:,1:] + # Testing dccm_calc def test_dccm_diagonal_one(fluct): """ Tests that all the diagonal values of the matrix are one """ @@ -71,3 +77,18 @@ def test_reference_system(traj_flucts, reference_dccm): dccm = calculate_dccm(traj_flucts) print(reference_dccm) np.testing.assert_allclose(dccm, reference_dccm, atol=1e-04, rtol=1) + +# Testing lmi_calc +def test_lmi_diagonal_one(fluct): + """ Tests that all the diagonal values of the matrix are one """ + lmi = calculate_lmi(fluct) + np.testing.assert_allclose(np.diag(lmi), np.ones(lmi.shape[0])) + +def test_lmi_symmetry(fluct): + """ Tests that the matrix is symmetric """ + lmi = calculate_lmi(fluct) + np.testing.assert_allclose(lmi, lmi.T) + +def test_lmi_reference_system(traj_flucts, reference_lmi): + lmi = calculate_lmi(traj_flucts) + np.testing.assert_allclose(lmi, reference_lmi, atol=1e-04, rtol=1)