diff pca_cosine.py @ 0:78aa3659fcd1 draft

"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 1b23e024af45cc0999d9142d07de6897d4189ec2"

--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/pca_cosine.py	Mon Aug 24 16:47:23 2020 -0400
@@ -0,0 +1,49 @@
+#!/usr/bin/env python
+
+import argparse
+import csv
+import sys
+
+import MDAnalysis as mda
+import MDAnalysis.analysis.pca as pca
+
+import numpy as np
+
+
+def parse_command_line(argv):
+    parser = argparse.ArgumentParser()
+    parser.add_argument('--itraj', help='input traj')
+    parser.add_argument('--istr', help='input str')
+    parser.add_argument('--itrajext', help='input traj ext')
+    parser.add_argument('--istrext', help='input str ext')
+    parser.add_argument('--icomponents', help='number of principle components')
+    parser.add_argument('--iindex', help='index of the PC')
+    parser.add_argument('--output', help='output')
+    parser.add_argument('--cosout', help='cosine output')
+    return parser.parse_args()
+
+
+args = parse_command_line(sys.argv)
+
+u = mda.Universe(args.istr, args.itraj,
+                 topology_format=args.istrext, format=args.itrajext)
+
+components = int(args.icomponents)
+pca_index = int(args.iindex)
+
+PSF_pca = pca.PCA(u, select='backbone')
+PSF_pca.run()
+n_pcs = np.where(PSF_pca.cumulated_variance > 0.95)[0][0]
+atomgroup = u.select_atoms('backbone')
+
+pca_space = PSF_pca.transform(atomgroup, n_components=components)
+cosine = mda.analysis.pca.cosine_content(pca_space, pca_index)
+
+PCA = list(pca_space)
+
+with open(args.output, 'w') as f:
+    writer = csv.writer(f, delimiter='\t')
+    writer.writerows(PCA)
+
+with open(args.cosout, 'w') as f1:
+    f1.write(str(cosine))