r8697 - /branches/relax_disp/test_suite/system_tests/scripts/relax_disp_cpmg_fast.py -- January 28, 2009 - 17:08

Author: semor
Date: Wed Jan 28 17:08:11 2009
New Revision: 8697

URL: http://svn.gna.org/viewcvs/relax?rev=8697&view=rev
Log:
Started to make changes for multiple field relaxation disperison analysis.

This seems necessary, so maybe we should not support single field analysis of 
relaxation dispersion
at all.

-> Kovrigin et al. (2006) JMagRes, 180: 93-104.

...

The changes made here are only a first draft and may not work. In particular, 
maybe the
spectrum.read_intensities(), relax_disp.cpmg_frq(), spectrum.replicated(),
spectrum.error_analysis(), and deselect.read() functions will need to know 
the magnetic field to
which the particular dataset is associated...

In fact, the different datasets should be input first and their R2eff 
calculated indepentantly. In
a second step, the actual relaxation dispersion curve fitting should be made 
with all data.


Modified:
    
branches/relax_disp/test_suite/system_tests/scripts/relax_disp_cpmg_fast.py

Modified: 
branches/relax_disp/test_suite/system_tests/scripts/relax_disp_cpmg_fast.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/relax_disp/test_suite/system_tests/scripts/relax_disp_cpmg_fast.py?rev=8697&r1=8696&r2=8697&view=diff
==============================================================================
--- 
branches/relax_disp/test_suite/system_tests/scripts/relax_disp_cpmg_fast.py 
(original)
+++ 
branches/relax_disp/test_suite/system_tests/scripts/relax_disp_cpmg_fast.py 
Wed Jan 28 17:08:11 2009
@@ -7,7 +7,8 @@
 pipe.create('rex', 'relax_disp')
 
 # The path to the data files.
-data_path = sys.path[-1] + 
'/test_suite/shared_data/curve_fitting_disp/Hansen/500_MHz'
+data_path_1 = sys.path[-1] + 
'/test_suite/shared_data/curve_fitting_disp/Hansen/500_MHz'
+data_path_2 = sys.path[-1] + 
'/test_suite/shared_data/curve_fitting_disp/Hansen/800_MHz'
 
 # Load the sequence.
 sequence.read('fake_sequence.in', dir=sys.path[-1] + 
'/test_suite/shared_data/curve_fitting_disp/Hansen')
@@ -23,6 +24,7 @@
 
 # Relaxation dispersion magnetic field (in Hz).
 frq.set(id='500', frq=500.0 * 1e6)
+frq.set(id='800', frq=800.0 * 1e6)
 
 # Spectrum names.
 names = [
@@ -49,6 +51,7 @@
 
 # Relaxation dispersion CPMG constant time delay T (in s).
 relax_disp.cpmg_delayT(id='500', delayT=0.030)
+relax_disp.cpmg_delayT(id='800', delayT=0.030)
 
 # Relaxation dispersion CPMG frequencies (in Hz).
 cpmg_frq = [
@@ -76,7 +79,8 @@
 # Loop over the spectra.
 for i in xrange(len(names)):
     # Load the peak intensities.
-    spectrum.read_intensities(file=names[i], dir=data_path, 
spectrum_id=names[i], int_method='height')
+    spectrum.read_intensities(file=names[i], dir=data_path_1, 
spectrum_id=names[i], int_method='height')
+    spectrum.read_intensities(file=names[i], dir=data_path_2, 
spectrum_id=names[i], int_method='height')
 
     # Set the relaxation dispersion CPMG frequencies.
     relax_disp.cpmg_frq(cpmg_frq=cpmg_frq[i], spectrum_id=names[i])
@@ -90,7 +94,8 @@
 spectrum.error_analysis()
 
 # Deselect unresolved spins.
-deselect.read(file='unresolved', dir=data_path)
+deselect.read(file='unresolved', dir=data_path_1)
+deselect.read(file='unresolved', dir=data_path_2)
 
 # Grid search.
 grid_search(inc=11)