r6307 - in /1.2: ./ sample_scripts/full_analysis.py -- June 02, 2008 - 14:00

Author: bugman
Date: Mon Jun  2 14:00:36 2008
New Revision: 6307

URL: http://svn.gna.org/viewcvs/relax?rev=6307&view=rev
Log:
Merged revisions 6306 via svnmerge from 
svn+ssh://bugman@xxxxxxxxxxx/svn/relax/1.3

........
  r6306 | bugman | 2008-06-02 13:49:57 +0200 (Mon, 02 Jun 2008) | 9 lines
  
  Added the EXCLUDE variable in full_analysis.py for excluding spins in a 
file from the analysis.
  
  This doesn't interfere with the UNRES variable.  The idea was proposed by 
Seb in the thread starting
  at https://mail.gna.org/public/relax-users/2008-05/msg00007.html 
(Message-id:
  <48275822.3070209@xxxxxxxxx>).  The implementation was discussed in
  https://mail.gna.org/public/relax-users/2008-05/msg00011.html (Message-id:
  <7f080ed10805280653g4d7c6730ic5afa5f08ebcc4aa@xxxxxxxxxxxxxx>).
........

Modified:
    1.2/   (props changed)
    1.2/sample_scripts/full_analysis.py

Propchange: 1.2/
------------------------------------------------------------------------------
--- svnmerge-integrated (original)
+++ svnmerge-integrated Mon Jun  2 14:00:36 2008
@@ -1,1 +1,1 @@
-/1.3:1-2505,2941,2947,2950,2974,2976,2979,2984,2988,3076,3083-3084,3087,3117,3299,3309,3312,3314,3318,3345,3372,4145,4473,4476,4939,5117,5255,5396-5398,5462-5465,5611-5612,5622,5663,5971,6020-6023,6025,6033,6041,6044,6104,6106
+/1.3:1-2505,2941,2947,2950,2974,2976,2979,2984,2988,3076,3083-3084,3087,3117,3299,3309,3312,3314,3318,3345,3372,4145,4473,4476,4939,5117,5255,5396-5398,5462-5465,5611-5612,5622,5663,5971,6020-6023,6025,6033,6041,6044,6104,6106,6306

Modified: 1.2/sample_scripts/full_analysis.py
URL: 
http://svn.gna.org/viewcvs/relax/1.2/sample_scripts/full_analysis.py?rev=6307&r1=6306&r2=6307&view=diff
==============================================================================
--- 1.2/sample_scripts/full_analysis.py (original)
+++ 1.2/sample_scripts/full_analysis.py Mon Jun  2 14:00:36 2008
@@ -148,6 +148,9 @@
 # The file containing the list of unresolved residues to exclude from the 
analysis (set this to None if no residue is to be excluded).
 UNRES = 'unresolved'
 
+# A file containing a list of spins which can be dynamically excluded at any 
point within the analysis (when set to None, this variable is not used).
+EXCLUDE = None
+
 # The bond length and CSA values.
 BOND_LENGTH = 1.02 * 1e-10
 CSA = -172 * 1e-6
@@ -217,7 +220,10 @@
                     # Remove the tm parameter.
                     model_free.remove_tm(run=name)
 
-                    # Load the PDB file.
+                    # Deselect the spins in the EXCLUDE list.
+                    if EXCLUDE:
+                        unselect.read(file=EXCLUDE)
+
                     if PDB_FILE:
                         pdb(name, PDB_FILE)
 
@@ -585,9 +591,11 @@
             for data in RELAX_DATA:
                 relax_data.read(name, data[0], data[1], data[2], data[3])
 
-            # Unselect unresolved residues.
+            # Deselect spins to be excluded (including unresolved and 
specifically excluded spins).
             if UNRES:
                 unselect.read(name, file=UNRES)
+            if EXCLUDE:
+                unselect.read(file=EXCLUDE)
 
             # Copy the diffusion tensor from the run 'opt' and prevent it 
from being minimised.
             if not local_tm: