r6306 - /1.3/sample_scripts/full_analysis.py -- June 02, 2008 - 13:50

Author: bugman
Date: Mon Jun  2 13:49:57 2008
New Revision: 6306

URL: http://svn.gna.org/viewcvs/relax?rev=6306&view=rev
Log:
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:
    1.3/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=6306&r1=6305&r2=6306&view=diff
==============================================================================
--- 1.3/sample_scripts/full_analysis.py (original)
+++ 1.3/sample_scripts/full_analysis.py Mon Jun  2 13:49:57 2008
@@ -153,6 +153,9 @@
 # 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
@@ -221,6 +224,10 @@
 
                     # Remove the tm parameter.
                     model_free.remove_tm()
+
+                    # Deselect the spins in the EXCLUDE list.
+                    if EXCLUDE:
+                        deselect.read(file=EXCLUDE)
 
                     # Load the PDB file and calculate the unit vectors 
parallel to the XH bond.
                     if PDB_FILE:
@@ -600,9 +607,11 @@
             for data in RELAX_DATA:
                 relax_data.read(data[0], data[1], data[2], data[3])
 
-            # Deselect unresolved residues.
+            # Deselect spins to be excluded (including unresolved and 
specifically excluded spins).
             if UNRES:
                 deselect.read(file=UNRES)
+            if EXCLUDE:
+                deselect.read(file=EXCLUDE)
 
             # Copy the diffusion tensor from the 'opt' data pipe and prevent 
it from being minimised.
             if not local_tm: