r18905 - /trunk/auto_analyses/dauvergne_protocol.py -- March 20, 2013 - 11:56

Author: bugman
Date: Wed Mar 20 11:56:23 2013
New Revision: 18905

URL: http://svn.gna.org/viewcvs/relax?rev=18905&view=rev
Log:
The model-free auto-analysis (the dauvergne_protocol) now generates field 
strength dependent Rex files.

The idea comes from a suggestion by Angelo Figueiredo <am dott figueiredo att 
fct dott unl dott pt>
and was discussed at 
http://thread.gmane.org/gmane.science.nmr.relax.user/1428/focus=1430.

One file per field strength is generated and named 'rex_600' for 600 MHz, for 
example.  The new
scaling argument of the value.write user function is being used to scale the 
tiny field strength
independent value used internally in relax to the Rex value in rad.s^-1 that 
you would see in an R2
data set.


Modified:
    trunk/auto_analyses/dauvergne_protocol.py

Modified: trunk/auto_analyses/dauvergne_protocol.py
URL: 
http://svn.gna.org/viewcvs/relax/trunk/auto_analyses/dauvergne_protocol.py?rev=18905&r1=18904&r2=18905&view=diff
==============================================================================
--- trunk/auto_analyses/dauvergne_protocol.py (original)
+++ trunk/auto_analyses/dauvergne_protocol.py Wed Mar 20 11:56:23 2013
@@ -20,6 +20,7 @@
 
###############################################################################
 
 # Python module imports.
+from math import pi
 from os import F_OK, access, getcwd, listdir, sep
 from re import search
 from time import sleep
@@ -30,7 +31,7 @@
 from generic_fns.interatomic import interatomic_loop
 from generic_fns.mol_res_spin import exists_mol_res_spin_data, 
generate_spin_id, return_spin, spin_index_loop, spin_loop
 from generic_fns.pipes import cdp_name, get_pipe, has_pipe, pipe_names, 
switch
-from generic_fns import selection
+from generic_fns import frq, selection
 from prompt.interpreter import Interpreter
 from relax_errors import RelaxError, RelaxNoSequenceError, RelaxNoValueError
 from relax_io import DummyFileObject
@@ -908,6 +909,9 @@
         self.interpreter.value.write(param='ts',       file='ts.txt',       
dir=dir, force=True)
         self.interpreter.value.write(param='rex',      file='rex.txt',      
dir=dir, force=True)
         self.interpreter.value.write(param='local_tm', file='local_tm.txt', 
dir=dir, force=True)
+        frqs = frq.get_values()
+        for i in range(len(frqs)):
+            self.interpreter.value.write(param='rex', 
file='rex_%s.txt'%int(frqs[i]/1e6), dir=dir, scaling=(2.0*pi*frqs[i])**2, 
force=True)
 
         # Create the PyMOL macros.
         dir = self.write_results_dir + 'final' + sep + 'pymol'