Author: bugman Date: Tue Dec 3 17:09:43 2013 New Revision: 21751 URL: http://svn.gna.org/viewcvs/relax?rev=21751&view=rev Log: Fixes for the loop_parameters() dispersion function for the new 'NS MMQ 3-site' model parameters.
The new parameters were not being handled by this function. Modified: trunk/specific_analyses/relax_disp/parameters.py Modified: trunk/specific_analyses/relax_disp/parameters.py URL: http://svn.gna.org/viewcvs/relax/trunk/specific_analyses/relax_disp/parameters.py?rev=21751&r1=21750&r2=21751&view=diff ============================================================================== --- trunk/specific_analyses/relax_disp/parameters.py (original) +++ trunk/specific_analyses/relax_disp/parameters.py Tue Dec 3 17:09:43 2013 @@ -704,7 +704,7 @@ param_index += 1 yield 'r2b', param_index, spin_index, generate_r20_key(exp_type=exp_type, frq=frq) - # Then the chemical shift difference parameters 'phi_ex', 'phi_ex_B', 'phi_ex_C', 'padw2' and 'dw' (one per spin). + # Then the chemical shift difference parameters 'phi_ex', 'phi_ex_B', 'phi_ex_C', 'padw2', 'dw', 'dw_AB', 'dw_BC', 'dw_AB' (one per spin). for spin_index in range(len(spins)): # Yield the data. if 'phi_ex' in spins[spin_index].params: @@ -722,16 +722,34 @@ if 'dw' in spins[spin_index].params: param_index += 1 yield 'dw', param_index, spin_index, None + if 'dw_AB' in spins[spin_index].params: + param_index += 1 + yield 'dw_AB', param_index, spin_index, None + if 'dw_BC' in spins[spin_index].params: + param_index += 1 + yield 'dw_BC', param_index, spin_index, None + if 'dw_AC' in spins[spin_index].params: + param_index += 1 + yield 'dw_AC', param_index, spin_index, None # Then a separate block for the proton chemical shift difference parameters for the MQ models (one per spin). for spin_index in range(len(spins)): if 'dwH' in spins[spin_index].params: param_index += 1 yield 'dwH', param_index, spin_index, None + if 'dwH_AB' in spins[spin_index].params: + param_index += 1 + yield 'dwH_AB', param_index, spin_index, None + if 'dwH_BC' in spins[spin_index].params: + param_index += 1 + yield 'dwH_BC', param_index, spin_index, None + if 'dwH_AC' in spins[spin_index].params: + param_index += 1 + yield 'dwH_AC', param_index, spin_index, None # All other parameters (one per spin cluster). for param in spins[0].params: - if not param in ['r2', 'r2a', 'r2b', 'phi_ex', 'phi_ex_B', 'phi_ex_C', 'padw2', 'dw', 'dwH']: + if not param in ['r2', 'r2a', 'r2b', 'phi_ex', 'phi_ex_B', 'phi_ex_C', 'padw2', 'dw', 'dw_AB', 'dw_BC', 'dw_AB', 'dwH', 'dwH_AB', 'dwH_BC', 'dwH_AB']: param_index += 1 yield param, param_index, None, None _______________________________________________ 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