r23205 - /branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/superimpose.py -- May 16, 2014 - 15:55

Author: bugman
Date: Fri May 16 15:55:40 2014
New Revision: 23205

URL: http://svn.gna.org/viewcvs/relax?rev=23205&view=rev
Log:
Created a script for the CaM frame order test models for finding the average 
domain position.

As the rotation about a fixed pivot has been eliminated, the shift from 
1J7P_1st_NH_rot.pdb to
1J7P_1st_NH.pdb has to be converted into a translation and rotation about the 
CoM.  This script will
be used to replace the pivot rotation Euler angles with the translation 
vector and CoM rotation
Euler angles.  However the structure.superimpose user function will need to 
be modified to handle
both the standard centroid superimposition as well as a CoM superimposition.


Added:
    
branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/superimpose.py

Added: 
branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/superimpose.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/superimpose.py?rev=23205&view=auto
==============================================================================
--- 
branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/superimpose.py
  (added)
+++ 
branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/superimpose.py
  Fri May 16 15:55:40 2014
@@ -0,0 +1,14 @@
+# Script for superimposing the C-domain structures to convert the pivoted 
rotation to a translation + CoM rotation.
+
+# Create a data pipe.
+pipe.create('superimpose', 'N-state')
+
+# Load the two structures.
+structure.read_pdb('1J7P_1st_NH.pdb', set_mol_name='C-dom', set_model_num=1)
+structure.read_pdb('1J7P_1st_NH_rot.pdb', set_mol_name='C-dom', 
set_model_num=2)
+
+# Superimpose.
+structure.superimpose(method='fit to first', centre='CoM')
+
+# Save the result.
+structure.write_pdb('superimpose.pdb', force=True)