Re: r8697 - /branches/relax_disp/test_suite/system_tests/scripts/relax_disp_cpmg_fast.py -- January 29, 2009

I don't know if it's worth the effort setting up a test for single
field data?  That's up to you.  Although maybe you could just
duplicate the multi-field test and delete half the data.

Regards,

Edward


On Wed, Jan 28, 2009 at 7:56 PM, Sébastien Morin
<sebastien.morin.1@xxxxxxxxx> wrote:

Hi Ed,

You're right. We should allow people to do what they want...

That means that we will have to test for single- and multiple-field
curve fitting...

Ciao !


Séb



Edward d'Auvergne wrote:

Hi,

I didn't think relaxation dispersion at 1 field strength was a good
idea.  But we shouldn't put any specific blocks to what people can do
with relax.  For normal model-free analysis, the user is allowed to do
what they like and screw up their analysis in an innumerable number of
ways!

As for identifying the field strength, all of this can be done through
the 'id' tags.  frq.set() uses this and so any id tag can be
associated with a frequency.  Then anything else that requires
frequency can be associated with one of these id labels.  For most of
the user functions you mention, this infrastructure is already in
place.

Regards,

Edward


On Wed, Jan 28, 2009 at 5:08 PM,  <sebastien.morin.1@xxxxxxxxx> wrote:

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)


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Re: r8697 - /branches/relax_disp/test_suite/system_tests/scripts/relax_disp_cpmg_fast.py

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