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
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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>
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