r2858 - /1.2/sample_scripts/full_analysis.py -- November 20, 2006 - 04:39

Author: bugman
Date: Mon Nov 20 04:38:58 2006
New Revision: 2858

URL: http://svn.gna.org/viewcvs/relax?rev=2858&view=rev
Log:
Ported r2856 and r2857 from the 1.3 line to fix bug #7787 
(https://gna.org/bugs/?7787).

The command used was:
svn merge -r2855:2857 svn+ssh://bugman@xxxxxxxxxxx/svn/relax/1.3

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


Modified:
    1.2/sample_scripts/full_analysis.py

Modified: 1.2/sample_scripts/full_analysis.py
URL: 
http://svn.gna.org/viewcvs/relax/1.2/sample_scripts/full_analysis.py?rev=2858&r1=2857&r2=2858&view=diff
==============================================================================
--- 1.2/sample_scripts/full_analysis.py (original)
+++ 1.2/sample_scripts/full_analysis.py Mon Nov 20 04:38:58 2006
@@ -12,7 +12,7 @@
 
 
 class Main:
-    def __init__(self):
+    def __init__(self, relax):
         """Script for black-box model-free analysis.
 
         The value of the variable self.diff_model will determine the 
behaviour of this script.  The
@@ -123,6 +123,9 @@
 
         The final black-box model-free results will be placed in the file 
'final/results'.
         """
+
+        # Setup.
+        self.relax = relax
 
         # The diffusion model (this is the variable which should be changed).
         self.diff_model = 'local_tm'
@@ -246,9 +249,15 @@
                 # 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')
@@ -266,8 +275,9 @@
             # Monte Carlo simulations.
             ##########################
 
-            # Fix the diffusion tensor.
-            fix('final', 'diff')
+            # Fix the diffusion tensor (if it exists!).
+            if self.relax.data.diff.has_key('final'):
+                fix('final', 'diff')
 
             # Simulations.
             monte_carlo.setup('final', number=200)
@@ -412,4 +422,4 @@
 
 
 # The main class.
-Main()
+Main(self.relax)