r20717 - /branches/relax_disp/test_suite/system_tests/scripts/relax_disp/r1rho_on_res_dpl94.py -- August 29, 2013 - 18:48

Author: bugman
Date: Thu Aug 29 18:48:11 2013
New Revision: 20717

URL: http://svn.gna.org/viewcvs/relax?rev=20717&view=rev
Log:
Updated the Relax_disp.test_r1rho_on_res_fixed_time_dpl94 system test for 
off-resonance data.

The offsets, R1 data, and chemical shifts are now setup or read by the script.


Modified:
    
branches/relax_disp/test_suite/system_tests/scripts/relax_disp/r1rho_on_res_dpl94.py

Modified: 
branches/relax_disp/test_suite/system_tests/scripts/relax_disp/r1rho_on_res_dpl94.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/relax_disp/test_suite/system_tests/scripts/relax_disp/r1rho_on_res_dpl94.py?rev=20717&r1=20716&r2=20717&view=diff
==============================================================================
--- 
branches/relax_disp/test_suite/system_tests/scripts/relax_disp/r1rho_on_res_dpl94.py
 (original)
+++ 
branches/relax_disp/test_suite/system_tests/scripts/relax_disp/r1rho_on_res_dpl94.py
 Thu Aug 29 18:48:11 2013
@@ -40,7 +40,7 @@
 
 # Create the sequence data.
 spin.create(res_name='Trp', res_num=1, spin_name='N')
-spin.create(res_name='Trp', res_num=1, spin_name='NE1')
+spin.create(res_name='Trp', res_num=2, spin_name='N')
 
 # Set the isotope information.
 spin.isotope(isotope='15N')
@@ -63,9 +63,13 @@
 
 # Set as the reference.
 relax_disp.spin_lock_field(spectrum_id='ref', field=None)
+relax_disp.spin_lock_offset(spectrum_id='ref', offset=115.0)
 
 # Set the spectrometer frequency.
 spectrometer.frequency(id='ref', frq=800, units='MHz')
+
+# Load the R1 data.
+relax_data.read(ri_id='R1', ri_type='R1', frq=800*1e6, file='R1.out', 
dir=data_path, mol_name_col=1, res_num_col=2, res_name_col=3, spin_num_col=4, 
spin_name_col=5, data_col=6, error_col=7)
 
 # Loop over the spectral data, loading it and setting the metadata.
 for i in range(len(data)):
@@ -76,6 +80,9 @@
     # Set the relaxation dispersion spin-lock field strength (nu1).
     relax_disp.spin_lock_field(spectrum_id=data[i][0], field=data[i][2])
 
+    # Set the spin-lock offset.
+    relax_disp.spin_lock_offset(spectrum_id=data[i][0], offset=115.0)
+
     # Set the relaxation times.
     relax_disp.relax_time(spectrum_id=data[i][0], time=data[i][3])
 
@@ -83,7 +90,10 @@
     spectrometer.frequency(id=data[i][0], frq=800, units='MHz')
 
 # Clustering.
-relax_disp.cluster(cluster_id='cluster', spin_id='@N,NE1')
+relax_disp.cluster(cluster_id='cluster', spin_id=':1,2')
+
+# Read the chemical shift data.
+chemical_shift.read(file="nu_%s_ncyc1.list" % spin_lock[0], dir=data_path)