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| 1 | import click | |
| 2 | ||
| 3 | from sklearn.cluster import KMeans | |
| 4 | from sklearn import metrics | |
| 5 | ||
| 6 | from scipy.linalg import svd | |
| 7 | ||
| 8 | import numpy as np | |
| 9 | import pandas as pd | |
| 10 | ||
| 11 | ||
| 12 | @click.command() | |
| 13 | @click.argument('input-file', help='Name of the input file. Should be stored as a Tab Separated File')
| |
| 14 | @click.option('--output-file', default=None, help='Output results to a file instead of printing results')
| |
| 15 | @click.option('--n-clusters', default=3, type=int, help='The number of KMeans clusters')
| |
| 16 | @click.option('--pca', is_flag=True, help='Should we use PCA precprocessing of the data?')
| |
| 17 | @click.option('--pca-min-variance', default=1.0, type=float,
| |
| 18 | help='The amount of variance to perserve if using PCA. Ignored if not used with --pca flag') | |
| 19 | @click.option('--evaluate-clusters', is_flag=True, help='Should we evaluate cluster quality after clustering?')
| |
| 20 | @click.option('--verbose', is_flag=True, help='Print progress')
| |
| 21 | def run_clustering(input_file, output_file, n_clusters, pca, pca_min_variance, evaluate_clusters, verbose): | |
| 22 | """Run KMeans Clustering on an input TSV File with Optional PCA""" | |
| 23 | input_data = pd.read_table(input_file) | |
| 24 | ||
| 25 | X = np.array(input_data) | |
| 26 | if pca: | |
| 27 | if verbose: | |
| 28 | print 'Fitting PCA' | |
| 29 | ||
| 30 | X = pca(X, pca_min_variance, verbose) | |
| 31 | ||
| 32 | if verbose: | |
| 33 | print 'Fitting K-Means with %s clusters' % n_clusters | |
| 34 | ||
| 35 | kmeans = KMeans(n_clusters=n_clusters).fit(X) | |
| 36 | ||
| 37 | clusters = kmeans.labels_ | |
| 38 | ||
| 39 | if evaluate_clusters: | |
| 40 | if verbose: | |
| 41 | print 'Calculating Calinski-Harabaz Index' | |
| 42 | ||
| 43 | print 'Calinski-Harabaz Index: %s' % metrics.calinski_harabaz_score(X, clusters) | |
| 44 | ||
| 45 | if output_file is not None: | |
| 46 | input_data['clusters'] = clusters | |
| 47 | input_data.to_csv(output_file, index=False, columns='clusters', sep='\t') | |
| 48 | ||
| 49 | else: | |
| 50 | print 'clusters' | |
| 51 | for i in clusters: | |
| 52 | print i | |
| 53 | ||
| 54 | ||
| 55 | def pca(X, variance_explained=1., verbose=True): | |
| 56 | """Compute PCA on data matrix X""" | |
| 57 | X = np.array(X) | |
| 58 | m, n = X.shape | |
| 59 | mu = X.mean(0) | |
| 60 | ||
| 61 | Xn = X - mu | |
| 62 | ||
| 63 | if verbose: | |
| 64 | print 'Fitting covariance matrix' | |
| 65 | ||
| 66 | XtX = Xn.T.dot(Xn) / m | |
| 67 | ||
| 68 | if verbose: | |
| 69 | print 'Computing SVD' | |
| 70 | ||
| 71 | U, s, V = svd(XtX) | |
| 72 | ||
| 73 | variance_explained_ratio = (s / s.sum()).cumsum() | |
| 74 | n_comp = (variance_explained_ratio < variance_explained).sum() | |
| 75 | ||
| 76 | if verbose: | |
| 77 | print 'Selecting %s components with an explained variance of %s' % (n_comp, variance_explained_ratio[n_comp]) | |
| 78 | ||
| 79 | return Xn.dot(U[:, :n_comp]) | |
| 80 | ||
| 81 | ||
| 82 | if __name__ == '__main__': | |
| 83 | run_clustering() |