URL: <http://gna.org/bugs/?21081> Summary: Deselected spins for a clustering analysis make model selecetion fail. Project: relax Submitted by: tlinnet Submitted on: Fri 30 Aug 2013 06:46:17 AM GMT Category: relax's source code Severity: 3 - Normal Priority: 5 - Normal Status: None Privacy: Public Assigned to: None Originator Name: Originator Email: Open/Closed: Open Discussion Lock: Any Release: Branches Operating System: GNU/Linux _______________________________________________________ Details: This bug is related to: http://article.gmane.org/gmane.science.nmr.relax.devel/4457 The bug was discovered while writing: http://wiki.nmr-relax.com/Tutorial_for_Relaxation_dispersion_analysis_cpmg_fixed_time_recorded_on_varian_as_fid_interleaved#Do_clustering_Analysis_in_script When doing a clustering of residues, and de-selection the other spins, the model selecetion will fail. It is trying to access a de-selected spin. Log file attached. ----------------------------- # Cluster residues f = open(cluster_file, 'r') for line in f: spinid = line.split()[0] spinmodel = line.split()[1] relax_disp.cluster('model_cluster', "%s"%spinid) f.close() # Check which are clustered print cdp.clustering # We now going to deselect spins, which are not clustered. # We use the same file before, and then reverse the selection. deselect.read('cluster_residues.txt', spin_id_col=1, change_all=True) deselect.reverse() # Check for Selected from pipe_control.mol_res_spin import spin_loop for spin, spin_id in spin_loop(return_id=True, skip_desel=False): print spin_id, spin.select ------------------------------ The error is --------------------LOG FILE ------------------- AIC model selection. The spin cluster [':4@N']. # Data pipe Num_params_(k) Num_data_sets_(n) Chi2 Criterion No Rex 1 15 2538.17136 2540.17136 CR72 4 15 43.49232 51.49232 The model from the data pipe 'CR72' has been selected. The spin cluster [':3@N']. Exception raised in thread. Traceback (most recent call last): File "/sbinlab2/software/NMR-relax/relax_disp/gui/analyses/execute.py", line 87, in run self.run_analysis() File "/sbinlab2/software/NMR-relax/relax_disp/gui/analyses/auto_relax_disp.py", line 601, in run_analysis Relax_disp(pipe_name=self.data.pipe_name, pipe_bundle=self.data.pipe_bundle, results_dir=self.data.save_dir, models=self.data.models, grid_inc=self.data.inc, mc_sim_num=self.data.mc_sim_num, pre_run_dir=self.data.pre_run_dir, mc_sim_all_models=self.data.mc_sim_all_models) File "/sbinlab2/software/NMR-relax/relax_disp/auto_analyses/relax_disp.py", line 107, in __init__ self.run() File "/sbinlab2/software/NMR-relax/relax_disp/auto_analyses/relax_disp.py", line 328, in run self.interpreter.model_selection(method=self.modsel, modsel_pipe='final', bundle=self.pipe_bundle, pipes=self.model_pipes) File "/sbinlab2/software/NMR-relax/relax_disp/prompt/uf_objects.py", line 221, in __call__ self._backend(*new_args, **uf_kargs) File "/sbinlab2/software/NMR-relax/relax_disp/pipe_control/model_selection.py", line 207, in select k, n, chi2 = model_statistics[pipe](model_info, global_stats=global_flag) File "/sbinlab2/software/NMR-relax/relax_disp/specific_analyses/relax_disp/api.py", line 1373, in model_statistics k = param_num(spins=spins) File "/sbinlab2/software/NMR-relax/relax_disp/specific_analyses/relax_disp/parameters.py", line 755, in param_num if len(spin.params) != len(spins[0].params): AttributeError: 'SpinContainer' object has no attribute 'params' _______________________________________________________ File Attachments: ------------------------------------------------------- Date: Fri 30 Aug 2013 06:46:18 AM GMT Name: log.log Size: 610kB By: tlinnet <http://gna.org/bugs/download.php?file_id=18798> _______________________________________________________ Reply to this item at: <http://gna.org/bugs/?21081> _______________________________________________ Message sent via/by Gna! http://gna.org/