URL:
<http://gna.org/bugs/?8187>
Summary: More problems with the 'heteronuc' attribute.
Project: relax
Submitted by: bugman
Submitted on: Saturday 01/06/2007 at 09:44
Category: relax's source code
Severity: 4 - Important
Priority: 7 - High
Status: In Progress
Privacy: Public
Assigned to: bugman
Originator Name:
Originator Email:
Open/Closed: Open
Discussion Lock: Any
Release: Repository: 1.3 line
Operating System: All systems
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Details:
This bug can be triggered using the test suite data. By being in the
directory
'test_suite/system_tests/data/model_free/S2_0.970_te_2048_Rex_0.149' and
running the 'model_free.py' sample script, the following error is printed:
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: array([ 9.67706522e-01, 8.23824508e+01,
2.55485037e-21]) fk: 2.2707760483874084
Parameter values: array([ 9.67706522e-01, 8.23824508e+01,
4.34362394e-22])
Function value: 2.2707760483874084
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: array([ 9.67706522e-01, 8.23824508e+01,
4.34362394e-22])
Function value: 2.2707760483874084
Iterations: 16
Function calls: 46
Gradient calls: 23
Hessian calls: 16
Warning: None
relax> results.write(run='m4', file='results', dir='m4', force=1,
format='columnar', compress_type=1)
Opening the file 'm4/results.bz2' for writing.
Traceback (most recent call last):
File "/mnt/removable/relax/relax-1.3/relax", line 454, in ?
Relax()
File "/mnt/removable/relax/relax-1.3/relax", line 166, in __init__
self.interpreter.run()
File "/mnt/removable/relax/relax-1.3/prompt/interpreter.py", line 216, in
run
run_script(intro=self.relax.intro_string, local=self.local,
script_file=self.relax.script_file, quit=1)
File "/mnt/removable/relax/relax-1.3/prompt/interpreter.py", line 391, in
run_script
console.interact(intro, local, script_file, quit)
File "/mnt/removable/relax/relax-1.3/prompt/interpreter.py", line 343, in
interact_script
execfile(script_file, local)
File "/mnt/removable/relax/relax-1.3/sample_scripts/model-free.py", line
60, in ?
results.write(run=name, file='results', force=1)
File "/mnt/removable/relax/relax-1.3/prompt/results.py", line 201, in
write
self.__relax__.generic.results.write(run=run, file=file, directory=dir,
force=force, format=format, compress_type=compress_type)
File "/mnt/removable/relax/relax-1.3/generic_fns/results.py", line 166, in
write
self.write_function(results_file, run)
File "/mnt/removable/relax/relax-1.3/specific_fns/model_free.py", line
4854, in write_columnar_results
self.write_columnar_line(file=file, num=data.num, name=data.name,
select=data.select, data_set='value', nucleus=nucleus, model=model,
equation=equation, params=params, param_set=self.param_set, s2=s2, s2f=s2f,
s2s=s2s, local_tm=local_tm, te=te, tf=tf, ts=ts, rex=rex, r=r, csa=csa,
chi2=chi2, i=iter, f=f, g=g, h=h, warn=warn, diff_type=diff_type,
diff_params=diff_params, pdb=pdb, pdb_model=pdb_model,
pdb_heteronuc=data.heteronuc, pdb_proton=data.proton, xh_vect=xh_vect,
ri_labels=ri_labels, remap_table=remap_table, frq_labels=frq_labels, frq=frq,
ri=ri, ri_error=ri_error)
AttributeError: Element instance has no attribute 'heteronuc'
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[bug #8187] More problems with the 'heteronuc' attribute.