r8770 - /1.3/sample_scripts/full_analysis.py -- February 10, 2009 - 17:27

Author: bugman
Date: Tue Feb 10 17:27:04 2009
New Revision: 8770

URL: http://svn.gna.org/viewcvs/relax?rev=8770&view=rev
Log:
Modified the full_analysis.py script to name spins if the sequence data 
contains no spin name info.

This is in response to the post by Pierre-Yves Savard <Pierre-Yves dot Savard 
att bcm dot ulaval dot
ca> at https://mail.gna.org/public/relax-users/2009-02/msg00001.html 
(Message-id:
<4991A4A6.5070309@xxxxxxxxxxxxx>).


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=8770&r1=8769&r2=8770&view=diff
==============================================================================
--- 1.3/sample_scripts/full_analysis.py (original)
+++ 1.3/sample_scripts/full_analysis.py Tue Feb 10 17:27:04 2009
@@ -159,14 +159,14 @@
 MF_MODELS = ['m0', 'm1', 'm2', 'm3', 'm4', 'm5', 'm6', 'm7', 'm8', 'm9']
 LOCAL_TM_MODELS = ['tm0', 'tm1', 'tm2', 'tm3', 'tm4', 'tm5', 'tm6', 'tm7', 
'tm8', 'tm9']
 
-# The type of heteronucleus.
-HETNUC = 'N'
-
 # The PDB file (set this to None if no structure is available).
 PDB_FILE = '1f3y.pdb'
 
 # The sequence data (file name, dir, mol_name_col, res_num_col, 
res_name_col, spin_num_col, spin_name_col, sep).  These are the arguments to 
the  sequence.read() user function, for more information please see the 
documentation for that function.
 SEQ_ARGS = ['noe.600.out', None, None, 0, 1, None, None, None]
+
+# The heteronucleus atom name corresponding to that of the PDB file (used if 
the spin name is not in the sequence data).
+HET_NAME = 'N'
 
 # The relaxation data (data type, frequency label, frequency, file name, 
dir, mol_name_col, res_num_col, res_name_col, spin_num_col, spin_name_col, 
sep).  These are the arguments to the relax_data.read() user function, please 
see the documentation for that function for more information.
 RELAX_DATA = [['R1',  '600', 599.719 * 1e6, 'r1.600.out',  None, None, 0, 1, 
None, None, 2, 3, None],
@@ -626,6 +626,10 @@
             # Load the sequence.
             sequence.read(SEQ_ARGS[0], SEQ_ARGS[1], SEQ_ARGS[2], 
SEQ_ARGS[3], SEQ_ARGS[4], SEQ_ARGS[5], SEQ_ARGS[6], SEQ_ARGS[7])
 
+            # Name the spins if necessary.
+            if SEQ_ARGS[6] == None:
+                spin.name(HET_NAME)
+
             # Load the PDB file and calculate the unit vectors parallel to 
the XH bond.
             if not local_tm and PDB_FILE:
                 structure.read_pdb(PDB_FILE)