r4618 - /1.3/sample_scripts/full_analysis.py -- January 10, 2008 - 21:40

Author: bugman
Date: Thu Jan 10 21:40:40 2008
New Revision: 4618

URL: http://svn.gna.org/viewcvs/relax?rev=4618&view=rev
Log:
Ported r4617 from the 1.2 line.

The command used was:
svn merge -r4616:4617 svn+ssh://bugman@xxxxxxxxxxx/svn/relax/1.2

.....
  r4617 | bugman | 2008-01-10 21:37:22 +0100 (Thu, 10 Jan 2008) | 6 lines
  Changed paths:
     M /1.2/sample_scripts/full_analysis.py

  Modified the full_analysis.py script to be usable when no structure is 
available.

  This is in response to Sebastien's post at
  https://mail.gna.org/public/relax-users/2008-01/msg00006.html.
.....


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=4618&r1=4617&r2=4618&view=diff
==============================================================================
--- 1.3/sample_scripts/full_analysis.py (original)
+++ 1.3/sample_scripts/full_analysis.py Thu Jan 10 21:40:40 2008
@@ -104,7 +104,7 @@
 # The type of heteronucleus.
 HETNUC = 'N'
 
-# The PDB file.
+# The PDB file (set this to None if no structure is available).
 PDB_FILE = '1f3y.pdb'
 
 # The file containing the sequence.
@@ -193,8 +193,9 @@
                     model_free.remove_tm(run=name)
 
                     # Load the PDB file and calculate the unit vectors 
parallel to the XH bond.
-                    structure.read_pdb(name, PDB_FILE)
-                    structure.vectors(name, heteronuc='N', proton='H')
+                    if PDB_FILE:
+                        structure.read_pdb(name, PDB_FILE)
+                        structure.vectors(name, heteronuc='N', proton='H')
 
                     # Add an arbitrary diffusion tensor which will be 
optimised.
                     if DIFF_MODEL == 'sphere':
@@ -553,7 +554,7 @@
             sequence.read(name, SEQUENCE)
 
             # Load the PDB file and calculate the unit vectors parallel to 
the XH bond.
-            if not local_tm:
+            if not local_tm and PDB_FILE:
                 structure.read_pdb(name, PDB_FILE)
                 structure.vectors(name, heteronuc='N', proton='H')