Author: tlinnet Date: Mon Oct 6 05:19:11 2014 New Revision: 26160 URL: http://svn.gna.org/viewcvs/relax?rev=26160&view=rev Log: Added the selection string for all the cluster ids to be parsed back as well.
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=26160&r1=26159&r2=26160&view=diff ============================================================================== --- trunk/specific_analyses/relax_disp/api.py (original) +++ trunk/specific_analyses/relax_disp/api.py Mon Oct 6 05:19:11 2014 @@ -262,7 +262,7 @@ check_model_type() # Get the looping list over cluster ids. - cluster_ids, cluster_spin_list, cluster_spin_id_list, clust_contain_spin_id_list = self.loop_cluster_ids(spin_id=spin_id) + cluster_ids, cluster_spin_list, cluster_spin_id_list, cluster_spin_sel_list, clust_contain_spin_id_list = self.loop_cluster_ids(spin_id=spin_id) # Special exponential curve-fitting for the R2eff model. if cdp.model_type == MODEL_R2EFF: @@ -635,12 +635,12 @@ def loop_cluster_ids(self, spin_id=None): - """Create list of cluster ids, and its associated list of spin containers and spin_ids. + """Create list of cluster ids, its associated list of spin containers, its associated list of spin_ids, the selection string for the cluster id and bool to determine if spin of interest is in the cluster. @param spin_id: The spin identification string. @type spin_id: None - @return: The list of cluster ids, the nested list of spin container instances, the nested list of spin ids and list of boolean if spin_id is contained in cluster_id. - @rtype: list of str, list of list of spin container, list of list of spin ids, list of bool + @return: The list of cluster ids, the nested list of spin container instances, the nested list of spin ids, the selection string for the cluster and list of boolean if spin_id is contained in cluster_id. + @rtype: list of str, list of list of spin container, list of list of spin ids, list of str, list of bool """ # Initialise cluster ids. @@ -655,6 +655,7 @@ # Now collect spins and spin_id per cluster ids. cluster_spin_list = [] cluster_spin_id_list = [] + cluster_spin_sel_list = [] clust_contain_spin_id_list = [] # Loop over the cluster ids @@ -701,6 +702,7 @@ cluster_spin_list.append(cluster_id_spin_list) cluster_spin_id_list.append(cluster_id_spin_id_list) + cluster_spin_sel_list.append(col_sel_str) clust_contain_spin_id_list.append(clust_contain_spin_id) # If clustering has not been specified, then collect for free spins, according to selection. @@ -720,8 +722,7 @@ cluster_spin_id_list.append(free_spin_id_list) clust_contain_spin_id_list.append(True) - - return cluster_ids, cluster_spin_list, cluster_spin_id_list, clust_contain_spin_id_list + return cluster_ids, cluster_spin_list, cluster_spin_id_list, cluster_spin_sel_list, clust_contain_spin_id_list def map_bounds(self, param, spin_id=None): _______________________________________________ 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
