r25954 - /branches/frame_order_cleanup/specific_analyses/frame_order/uf.py -- September 22, 2014 - 13:50

Author: bugman
Date: Mon Sep 22 13:50:37 2014
New Revision: 25954

URL: http://svn.gna.org/viewcvs/relax?rev=25954&view=rev
Log:
Improvements for the frame_order.simulate user function.

The rigid model is now skipped, the PDB file closed, and some printouts for 
better user feedback
have been added.


Modified:
    branches/frame_order_cleanup/specific_analyses/frame_order/uf.py

Modified: branches/frame_order_cleanup/specific_analyses/frame_order/uf.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/frame_order_cleanup/specific_analyses/frame_order/uf.py?rev=25954&r1=25953&r2=25954&view=diff
==============================================================================
--- branches/frame_order_cleanup/specific_analyses/frame_order/uf.py    
(original)
+++ branches/frame_order_cleanup/specific_analyses/frame_order/uf.py    Mon 
Sep 22 13:50:37 2014
@@ -385,12 +385,20 @@
     @type force:        bool
     """
 
+    # Printout.
+    print("Pseudo-Brownian dynamics simulation of the frame order motions.")
+
     # Checks.
     pipes.test()
     check_model()
     check_domain()
     check_parameters()
     check_pivot()
+
+    # Skip the rigid model.
+    if cdp.model == MODEL_RIGID:
+        print("Skipping the rigid model.")
+        return
 
     # Open the output file.
     file = open_write_file(file_name=file, dir=dir, force=force)
@@ -417,6 +425,9 @@
     # Create the distribution.
     brownian(file=file, model=cdp.model, structure=structure, 
parameters=params, pivot=pivot, step_size=step_size, snapshot=snapshot, 
total=total)
 
+    # Close the file.
+    file.close()
+
 
 def sobol_setup(max_num=200, oversample=100):
     """Oversampling setup for the quasi-random Sobol' sequence used for 
numerical PCS integration.