Author: bugman
Date: Wed Mar 27 14:16:22 2013
New Revision: 19202
URL: http://svn.gna.org/viewcvs/relax?rev=19202&view=rev
Log:
Ported r8362 from the old relax_disp branch into the new branch.
The command used was:
svn merge -r8361:8362
svn+ssh://bugman@xxxxxxxxxxx/svn/relax/branches/relax_disp@r18123 .
.....
r8362 | semor | 2009-01-10 21:09:49 +0100 (Sat, 10 Jan 2009) | 11 lines
Changed paths:
A /branches/relax_disp/test_suite/shared_data/curve_fitting_disp
A
/branches/relax_disp/test_suite/shared_data/curve_fitting_disp/dataset_1
A
/branches/relax_disp/test_suite/shared_data/curve_fitting_disp/dataset_1/1000.in
A
/branches/relax_disp/test_suite/shared_data/curve_fitting_disp/dataset_1/133.33.in
A
/branches/relax_disp/test_suite/shared_data/curve_fitting_disp/dataset_1/133.33.in.bis
A
/branches/relax_disp/test_suite/shared_data/curve_fitting_disp/dataset_1/200.in
A
/branches/relax_disp/test_suite/shared_data/curve_fitting_disp/dataset_1/266.67.in
A
/branches/relax_disp/test_suite/shared_data/curve_fitting_disp/dataset_1/333.33.in
A
/branches/relax_disp/test_suite/shared_data/curve_fitting_disp/dataset_1/400.in
A
/branches/relax_disp/test_suite/shared_data/curve_fitting_disp/dataset_1/466.67.in
A
/branches/relax_disp/test_suite/shared_data/curve_fitting_disp/dataset_1/533.33.in
A
/branches/relax_disp/test_suite/shared_data/curve_fitting_disp/dataset_1/533.33.in.bis
A
/branches/relax_disp/test_suite/shared_data/curve_fitting_disp/dataset_1/600.in
A
/branches/relax_disp/test_suite/shared_data/curve_fitting_disp/dataset_1/66.667.in
A
/branches/relax_disp/test_suite/shared_data/curve_fitting_disp/dataset_1/666.67.in
A
/branches/relax_disp/test_suite/shared_data/curve_fitting_disp/dataset_1/733.33.in
A
/branches/relax_disp/test_suite/shared_data/curve_fitting_disp/dataset_1/800.in
A
/branches/relax_disp/test_suite/shared_data/curve_fitting_disp/dataset_1/866.67.in
A
/branches/relax_disp/test_suite/shared_data/curve_fitting_disp/dataset_1/933.33.in
A
/branches/relax_disp/test_suite/shared_data/curve_fitting_disp/dataset_1/933.33.in.bis
A
/branches/relax_disp/test_suite/shared_data/curve_fitting_disp/dataset_1/fake_sequence.in
A
/branches/relax_disp/test_suite/shared_data/curve_fitting_disp/dataset_1/readme
A
/branches/relax_disp/test_suite/shared_data/curve_fitting_disp/dataset_1/reference.in
M
/branches/relax_disp/test_suite/system_tests/scripts/relax_disp_cpmg_fast.py
Added a relaxation dispersion dataset in the system-test.
This was kindly provided by Dr Flemming Hansen (flemming AT pound DOT med
DOT utoronto DOT ca) and
was previously published in: Hansen, Vallurupalli & Kay, 2008, JPhysChemB,
112: 5898-5904.
The original format was different and was modified to better suit the way
relax handles datasets.
Finally, the information contained here were written in a 'readme' file
placed in the same
directory as the dataset itself to allow referencing and acknowledgments.
.....
Added:
branches/relax_disp/test_suite/shared_data/curve_fitting_disp/
- copied from r8362,
branches/relax_disp/test_suite/shared_data/curve_fitting_disp/
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=19202&r1=19201&r2=19202&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 Mar 27 14:16:22 2013
@@ -7,28 +7,64 @@
pipe.create('rex', 'relax_disp')
# The path to the data files.
-data_path = sys.path[-1] + '/test_suite/shared_data/disp_curve_fitting'
+data_path = sys.path[-1] +
'/test_suite/shared_data/curve_fitting_disp/dataset_1'
# Load the sequence.
-sequence.read('Ap4Aase.seq', dir=sys.path[-1] + '/test_suite/shared_data')
+sequence.read('fake_sequence.in', dir=sys.path[-1] +
'/test_suite/shared_data/curve_fitting_disp/dataset_1')
# Name the spins so they can be matched to the assignments.
spin.name(name='N')
+# Relaxation dispersion magnetic field (in Hz).
+frq.set(id='500', frq=500.0 * 1e6)
+
# Spectrum names.
names = [
- 'T2_ncyc1_ave'
+ 'reference.in',
+ '66.667.in',
+ '1000.in',
+ '133.33.in',
+ '933.33.in',
+ '200.in',
+ '866.67.in',
+ '266.67.in',
+ '800.in',
+ '333.33.in',
+ '733.33.in',
+ '400.in',
+ '666.67.in',
+ '466.67.in',
+ '600.in',
+ '533.33.in',
+ '133.33.in.bis',
+ '933.33.in.bis',
+ '533.33.in.bis'
]
-# Relaxation dispersion magnetic field (in Hz).
-frq.set(id='600', frq=600.0 * 1e6)
-
# Relaxation dispersion CPMG constant time delay T (in s).
-relax_disp.cpmg_delayT(id='600', delayT=0.020)
+relax_disp.cpmg_delayT(id='500', delayT=0.030)
# Relaxation dispersion CPMG frequencies (in Hz).
cpmg_frq = [
- 0.1936
+ None,
+ 66.667,
+ 1000,
+ 133.33,
+ 933.33,
+ 200,
+ 866.67,
+ 266.67,
+ 800,
+ 333.33,
+ 733.33,
+ 400,
+ 666.67,
+ 466.67,
+ 600,
+ 533.33,
+ 133.33,
+ 933.33,
+ 533.33
]
# Set the relaxation dispersion experiment type.
@@ -40,13 +76,15 @@
# Loop over the spectra.
for i in xrange(len(names)):
# Load the peak intensities.
- spectrum.read_intensities(file=names[i]+'.list', dir=data_path,
spectrum_id=names[i], int_method='height')
+ spectrum.read_intensities(file=names[i], dir=data_path,
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])
# Specify the duplicated spectra.
-#spectrum.replicated(spectrum_ids=['T2_ncyc1_ave', 'T2_ncyc1b_ave'])
+spectrum.replicated(spectrum_ids=['133.33.in', '133.33.in.bis'])
+spectrum.replicated(spectrum_ids=['533.33.in', '533.33.in.bis'])
+spectrum.replicated(spectrum_ids=['933.33.in', '933.33.in.bis'])
# Peak intensity error analysis.
spectrum.error_analysis()
r19202 - in /branches/relax_disp/test_suite: shared_data/curve_fitting_disp/ system_tests/scripts/relax_disp_cpmg_fast.py