Mercurial > repos > chemteam > mdanalysis_distance

diff dihedrals.py @ 3:489b25966bb9 draft

Find changesets by keywords (author, files, the commit message), revision number or hash, or revset expression.
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3ff06e3182c3a1546ea0a3b29e0d4383e12169e1
author chemteam
date Wed, 03 Apr 2019 15:46:56 -0400
parents 2b1434ec8c7e
children 312f912de69d
line wrap: on
line diff
--- a/dihedrals.py	Sun Jan 13 03:22:41 2019 -0500
+++ b/dihedrals.py	Wed Apr 03 15:46:56 2019 -0400
@@ -59,12 +59,13 @@
 u = mda.Universe(args.ipdb, args.idcd, topology_format="PDB", format="DCD")
 data = np.array([(u.trajectory.frame, psi(u)) for ts in u.trajectory])
 frame, psi = data.T
+PSI = np.concatenate(psi, axis=0)
 
-zip(frame, psi)
+zip(frame, PSI)
 
 with open(args.output, 'w') as f:
     writer = csv.writer(f, delimiter='\t')
-    writer.writerows(zip(frame, psi))
+    writer.writerows(zip(frame, PSI))
 
 with open(args.output) as f:
     g = [xtmp.strip() for xtmp in f]