Hi Troels, This logic could actually go into the model_loop() API method. Or even better in the specific_analyses.relax_disp.data.loop_cluster() function which is called by the model_loop() to loop over the spin clusters. Note that loop_cluster() also does not return spin containers, as the multi-processor code (that includes the uni-processor and mpi4py-processor) will guarantee that we have data corruption.
Cheers, Edward On 6 October 2014 05:19, <[email protected]> wrote: > Author: tlinnet > Date: Mon Oct 6 05:19:15 2014 > New Revision: 26162 > > URL: http://svn.gna.org/viewcvs/relax?rev=26162&view=rev > Log: > Moved teh skipping of protons away from looping function. > > 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/api.py > > Modified: trunk/specific_analyses/relax_disp/api.py > URL: > http://svn.gna.org/viewcvs/relax/trunk/specific_analyses/relax_disp/api.py?rev=26162&r1=26161&r2=26162&view=diff > ============================================================================== > --- trunk/specific_analyses/relax_disp/api.py (original) > +++ trunk/specific_analyses/relax_disp/api.py Mon Oct 6 05:19:15 2014 > @@ -287,6 +287,10 @@ > for si, spin in enumerate(cluster_spins): > cur_spin_id = cluster_spin_ids[si] > > + # Skip protons for MMQ data. > + if spin.model in MODEL_LIST_MMQ and spin.isotope > == '1H': > + continue > + > # Get the attached proton. > proton = None > if proton_mmq_flag: > @@ -305,6 +309,11 @@ > # Pack the data. > for si, spin in enumerate(cluster_spins): > cur_spin_id = cluster_spin_ids[si] > + > + # Skip protons for MMQ data. > + if spin.model in MODEL_LIST_MMQ and spin.isotope > == '1H': > + continue > + > pack_back_calc_r2eff(spin=spin, > spin_id=cur_spin_id, si=si, back_calc=back_calc, > proton_mmq_flag=proton_mmq_flag) > > > @@ -674,10 +683,6 @@ > if not clust_spin.select: > continue > > - # Skip protons for MMQ data. > - if clust_spin.model in MODEL_LIST_MMQ and > clust_spin.isotope == '1H': > - continue > - > # Add to list. > cluster_id_spin_list.append(clust_spin) > cluster_id_spin_id_list.append(clust_spin_id) > @@ -711,10 +716,6 @@ > free_spin_list = [] > free_spin_id_list = [] > for cur_spin, cur_spin_id in spin_loop(selection=spin_id, > return_id=True, skip_desel=True): > - # Skip protons for MMQ data. > - if cur_spin.model in MODEL_LIST_MMQ and cur_spin.isotope == > '1H': > - continue > - > free_spin_list.append(cur_spin) > free_spin_id_list.append(cur_spin_id) > > > > _______________________________________________ > 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 _______________________________________________ relax (http://www.nmr-relax.com) This is the relax-devel 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-devel
