r2914 - /1.3/sample_scripts/diff_tensor_pdb.py -- December 07, 2006 - 01:18

Author: bugman
Date: Thu Dec  7 01:18:22 2006
New Revision: 2914

URL: http://svn.gna.org/viewcvs/relax?rev=2914&view=rev
Log:
Added a sample script for the creation of the PDB representation of the 
diffusion tensor.


Added:
    1.3/sample_scripts/diff_tensor_pdb.py

Added: 1.3/sample_scripts/diff_tensor_pdb.py
URL: 
http://svn.gna.org/viewcvs/relax/1.3/sample_scripts/diff_tensor_pdb.py?rev=2914&view=auto
==============================================================================
--- 1.3/sample_scripts/diff_tensor_pdb.py (added)
+++ 1.3/sample_scripts/diff_tensor_pdb.py Thu Dec  7 01:18:22 2006
@@ -1,0 +1,18 @@
+# Create the run.
+name = 'sims'
+run.create(name, 'mf')
+
+# Read the results.
+results.read(name, dir=None)
+
+# Display the diffusion tensor.
+diffusion_tensor.display(name)
+
+# Create the tensor PDB file.
+tensor_file = 'tensor.pdb'
+pdb.create_tensor_pdb(name, file='tensor.pdb', force=1)
+
+# PyMOL.
+pymol.view(name)
+pymol.cartoon(name)
+pymol.tensor_pdb(name, file=tensor_file)