r18015 - /branches/frame_order_testing/test_suite/shared_data/frame_order/cam/full_analysis.py -- November 21, 2012 - 08:45

Author: bugman
Date: Wed Nov 21 08:45:11 2012
New Revision: 18015

URL: http://svn.gna.org/viewcvs/relax?rev=18015&view=rev
Log:
Updates for the CaM frame order test data full_analysis.py script.

The domains are now linked to the PDB files for visualisation and the Monte 
Carlo simulations are
now much less precise to speed up the calculations.


Modified:
    
branches/frame_order_testing/test_suite/shared_data/frame_order/cam/full_analysis.py

Modified: 
branches/frame_order_testing/test_suite/shared_data/frame_order/cam/full_analysis.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/frame_order_testing/test_suite/shared_data/frame_order/cam/full_analysis.py?rev=18015&r1=18014&r2=18015&view=diff
==============================================================================
--- 
branches/frame_order_testing/test_suite/shared_data/frame_order/cam/full_analysis.py
 (original)
+++ 
branches/frame_order_testing/test_suite/shared_data/frame_order/cam/full_analysis.py
 Wed Nov 21 08:45:11 2012
@@ -67,10 +67,10 @@
 MC_NUM = 100
 
 # The number of Sobol' points for the PCS numerical integration during Monte 
Carlo simulations.
-MC_INT_PTS = 1000
+MC_INT_PTS = 100
 
 # The minimisation function tolerance cutoff to terminate optimisation 
during Monte Carlo simulations.
-MC_FUNC_TOL = 1e-3
+MC_FUNC_TOL = 1e-2
 
 
 # Set up the base data pipes.
@@ -136,6 +136,10 @@
 # Set the reference domain.
 frame_order.ref_domain('N')
 
+# Link the domains to the PDB files.
+frame_order.domain_to_pdb(domain='N', pdb='1J7O_1st_NH.pdb')
+frame_order.domain_to_pdb(domain='C', pdb='1J7P_1st_NH_rot.pdb')
+
 # Set the initial pivot point.
 pivot = array([ 37.254, 0.5, 16.7465])
 frame_order.pivot(pivot, fix=True)