Author: tlinnet Date: Mon Oct 6 18:03:28 2014 New Revision: 26172 URL: http://svn.gna.org/viewcvs/relax?rev=26172&view=rev Log: Fix for references to "spin" in optimisation.back_calc_r2eff().
Bug #22754 (https://gna.org/bugs/index.php?22754): The minimise.calculate() does not calculate chi2 value for clustered residues. Modified: trunk/specific_analyses/relax_disp/optimisation.py Modified: trunk/specific_analyses/relax_disp/optimisation.py URL: http://svn.gna.org/viewcvs/relax/trunk/specific_analyses/relax_disp/optimisation.py?rev=26172&r1=26171&r2=26172&view=diff ============================================================================== --- trunk/specific_analyses/relax_disp/optimisation.py (original) +++ trunk/specific_analyses/relax_disp/optimisation.py Mon Oct 6 18:03:28 2014 @@ -150,7 +150,7 @@ r1_setup() offsets, spin_lock_fields_inter, chemical_shifts, tilt_angles, Delta_omega, w_eff = return_offset_data(spins=spins, spin_ids=spin_ids, field_count=field_count, spin_lock_offset=spin_lock_offset, fields=spin_lock_nu1) r1 = return_r1_data(spins=spins, spin_ids=spin_ids, field_count=field_count) - r1_fit = is_r1_optimised(spin.model) + r1_fit = is_r1_optimised(spins[0].model) # The relaxation times. if relax_times_new != None: @@ -218,7 +218,7 @@ missing[ei][si][mi].append(zeros(num, int32)) # Initialise the relaxation dispersion fit functions. - model = Dispersion(model=spin.model, num_params=param_num(spins=spins), num_spins=len(spins), num_frq=field_count, exp_types=exp_types, values=values, errors=errors, missing=missing, frqs=frqs, frqs_H=frqs_H, cpmg_frqs=cpmg_frqs, spin_lock_nu1=spin_lock_nu1, chemical_shifts=chemical_shifts, offset=offsets, tilt_angles=tilt_angles, r1=r1, relax_times=relax_times, recalc_tau=recalc_tau, r1_fit=r1_fit) + model = Dispersion(model=spins[0].model, num_params=param_num(spins=spins), num_spins=len(spins), num_frq=field_count, exp_types=exp_types, values=values, errors=errors, missing=missing, frqs=frqs, frqs_H=frqs_H, cpmg_frqs=cpmg_frqs, spin_lock_nu1=spin_lock_nu1, chemical_shifts=chemical_shifts, offset=offsets, tilt_angles=tilt_angles, r1=r1, relax_times=relax_times, recalc_tau=recalc_tau, r1_fit=r1_fit) # Make a single function call. This will cause back calculation and the data will be stored in the class instance. chi2 = model.func(param_vector) _______________________________________________ relax (http://www.nmr-relax.com) This is the relax-commits mailing list [email protected] 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
