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])): _______________________________________________ relax (http://www.nmr-relax.com) This is the relax-commits mailing list relax-commits@gna.org To unsubscribe from this list, get a password reminder, or change your subscription options, visit the list information page at https://mail.gna.org/listinfo/relax-commits