r18603 - /branches/frame_order_testing/test_suite/shared_data/frame_order/cam/displacements.py -- March 03, 2013 - 14:36

Author: bugman
Date: Sun Mar  3 14:36:36 2013
New Revision: 18603

URL: http://svn.gna.org/viewcvs/relax?rev=18603&view=rev
Log:
Added a small script to determine the combined rotations and translations of 
1J7P_1st_NH_rot_trans.pdb.

This is compared to the original 1J7P_1st_NH.pdb file.


Added:
    
branches/frame_order_testing/test_suite/shared_data/frame_order/cam/displacements.py

Added: 
branches/frame_order_testing/test_suite/shared_data/frame_order/cam/displacements.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/frame_order_testing/test_suite/shared_data/frame_order/cam/displacements.py?rev=18603&view=auto
==============================================================================
--- 
branches/frame_order_testing/test_suite/shared_data/frame_order/cam/displacements.py
 (added)
+++ 
branches/frame_order_testing/test_suite/shared_data/frame_order/cam/displacements.py
 Sun Mar  3 14:36:36 2013
@@ -1,0 +1,11 @@
+"""Script to determine the displacements of 1J7P_1st_NH_rot_trans to the 
original structure."""
+
+# Create a data pipe.
+pipe.create('displacements', 'N-state')
+
+# Load the structures as models.
+structure.read_pdb('1J7P_1st_NH_rot_trans.pdb', set_mol_name='N-dom', 
set_model_num=1)
+structure.read_pdb('1J7P_1st_NH.pdb', set_mol_name='N-dom', set_model_num=2)
+
+# Calculate the displacements.
+structure.superimpose(method='fit to first')