Author: bugman Date: Fri Dec 6 09:07:56 2013 New Revision: 21803 URL: http://svn.gna.org/viewcvs/relax?rev=21803&view=rev Log: Neutralised the negative sign of the 15N gyromagnetic ratio in the return_offset_data() method. This is to match the behaviour of Dmitry Korzhnev's cpmg_fit software. 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=21803&r1=21802&r2=21803&view=diff ============================================================================== --- trunk/specific_analyses/relax_disp/disp_data.py (original) +++ trunk/specific_analyses/relax_disp/disp_data.py Fri Dec 6 09:07:56 2013 @@ -2581,6 +2581,11 @@ spin = spins[si] spin_id = spin_ids[si] + # The sign to multiply shifts and offsets by. + sign = 1.0 + if spin.isotope == '15N': + sign = -1.0 + # No data. shift = 0.0 if hasattr(spin, 'chemical_shift'): @@ -2613,7 +2618,7 @@ fields = return_spin_lock_nu1_single(exp_type=exp_type, frq=frq, ref_flag=False) # Convert the shift from ppm to rad/s and store it. - shifts[ei][si][mi] = frequency_to_rad_per_s(frq=shift, B0=frq, isotope=spin.isotope) + shifts[ei][si][mi] = sign * frequency_to_rad_per_s(frq=shift, B0=frq, isotope=spin.isotope) # Find a matching experiment ID. found = False @@ -2641,7 +2646,7 @@ # Store the offset in rad/s. Only once and using the first key. if offsets[ei][si][mi][oi] == None: if r1rho_flag and hasattr(cdp, 'spin_lock_offset'): - offsets[ei][si][mi][oi] = frequency_to_rad_per_s(frq=cdp.spin_lock_offset[id], B0=frq, isotope=spin.isotope) + offsets[ei][si][mi][oi] = sign * frequency_to_rad_per_s(frq=cdp.spin_lock_offset[id], B0=frq, isotope=spin.isotope) else: offsets[ei][si][mi][oi] = 0.0