r2856 - /1.3/sample_scripts/full_analysis.py -- November 20, 2006 - 04:19

Author: bugman
Date: Mon Nov 20 04:19:04 2006
New Revision: 2856

URL: http://svn.gna.org/viewcvs/relax?rev=2856&view=rev
Log:
Partial fix for bug #7787 (https://gna.org/bugs/?7787).

This bug was reported by Stephen Headey (https://gna.org/users/sjheadey).

The issue is that if the 'full_analysis.py' script is improperly used, the 
error messages don't tell
you what the real issue is.  In the bug report, the problem was that only a 
single round of
optimisation of the sphere, spheroids, and ellipsoid was being run.  The 
'full_analysis.py' script
has therefore been modified to catch this and throw a RelaxError describing 
the issue.


Modified:
    1.3/sample_scripts/full_analysis.py

Modified: 1.3/sample_scripts/full_analysis.py
URL: 
http://svn.gna.org/viewcvs/relax/1.3/sample_scripts/full_analysis.py?rev=2856&r1=2855&r2=2856&view=diff
==============================================================================
--- 1.3/sample_scripts/full_analysis.py (original)
+++ 1.3/sample_scripts/full_analysis.py Mon Nov 20 04:19:04 2006
@@ -246,9 +246,15 @@
                 # Determine which was the last round of optimisation for 
each of the models.
                 self.round = self.determine_rnd(model=model) - 1
 
-                # Skip the diffusion model if no directories begining with 
'round_' exist.
+                # If no directories begining with 'round_' exist, the script 
has not been properly utilised! 
                 if self.round < 1:
-                    continue
+                    # Construct the name of the diffusion tensor.
+                    name = model
+                    if model == 'prolate' or model == 'oblate':
+                        name = name + ' spheroid'
+
+                    # Throw an error to prevent misuse of the script.
+                    raise RelaxError, "Multiple rounds of optimisation of 
the " + name + " (between 8 to 15) are required for the proper execution of 
this script."
 
                 # Create the run.
                 run.create(model, 'mf')