r21786 - /trunk/specific_analyses/relax_disp/disp_data.py -- December 04, 2013 - 19:21

Author: bugman
Date: Wed Dec  4 19:21:24 2013
New Revision: 21786

URL: http://svn.gna.org/viewcvs/relax?rev=21786&view=rev
Log:
The relax_disp.spin_lock_offset user function now uses the lib.nmr module.

This is for converting between ppm and rad/s units.


Modified:
    trunk/specific_analyses/relax_disp/disp_data.py

Modified: trunk/specific_analyses/relax_disp/disp_data.py
URL: 
http://svn.gna.org/viewcvs/relax/trunk/specific_analyses/relax_disp/disp_data.py?rev=21786&r1=21785&r2=21786&view=diff
==============================================================================
--- trunk/specific_analyses/relax_disp/disp_data.py (original)
+++ trunk/specific_analyses/relax_disp/disp_data.py Wed Dec  4 19:21:24 2013
@@ -44,6 +44,7 @@
 from lib.errors import RelaxError, RelaxNoSpectraError, RelaxNoSpinError, 
RelaxSpinTypeError
 from lib.float import isNaN
 from lib.io import extract_data, get_file_path, open_write_file, 
read_spin_data, strip, write_data, write_spin_data
+from lib.nmr import frequency_to_rad_per_s
 from lib.physical_constants import g1H, return_gyromagnetic_ratio
 from lib.software.grace import write_xy_data, write_xy_header, 
script_grace2images
 from lib.warnings import RelaxWarning, RelaxNoSpinWarning
@@ -2308,7 +2309,7 @@
         # Loop over the experiments and spectrometer frequencies.
         for exp_type, frq, exp_index, frq_index in 
loop_exp_frq(return_indices=True):
             # Convert the shift from ppm to rad/s and store it.
-            shifts[exp_index][spin_index][frq_index] = spin.chemical_shift * 
2.0 * pi * frq / g1H * return_gyromagnetic_ratio(spin.isotope) * 1e-6
+            shifts[exp_index][spin_index][frq_index] = 
frequency_to_rad_per_s(frq=spin.chemical_shift, B0=frq, isotope=spin.isotope)
 
             # Fetch all of the matching intensity keys.
             keys = find_intensity_keys(exp_type=exp_type, frq=frq, 
raise_error=False)
@@ -2319,7 +2320,7 @@
 
             # Store the offset in rad/s.  Only once and using the first key.
             if offsets[exp_index][spin_index][frq_index] == None:
-                offsets[exp_index][spin_index][frq_index] = 
cdp.spin_lock_offset[keys[0]] * 2.0 * pi * frq / g1H * 
return_gyromagnetic_ratio(spin.isotope) * 1e-6
+                offsets[exp_index][spin_index][frq_index] = 
frequency_to_rad_per_s(frq=cdp.spin_lock_offset[keys[0]], B0=frq, 
isotope=spin.isotope)
 
             # Loop over the dispersion points.
             for point_index in 
range(len(spin_lock_nu1[exp_index][frq_index])):