URL:
<http://gna.org/bugs/?12572>
Summary: FAIL: Constrained BFGS opt on powerpc-apple-darwin9
and i686-apple-darwin9
Project: relax
Submitted by: jhowarth
Submitted on: Thursday 11/06/2008 at 01:39
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: 1.3.2
Operating System: Mac OS X
_______________________________________________________
Details:
Running the relax testsute from the fink relax-py25-1.3.2 package, the
constrained BFGS opt fails for both powerpc and intel Darwin9 with the
following error...
relax> pipe.create(pipe_name='mf', pipe_type='mf')
relax> residue.create(res_num=70, res_name=None, mol_id=None)
relax> residue.create(res_num=72, res_name=None, mol_id=None)
relax> spin.name(spin_id=None, name='N')
relax> relax_fit.read(file='cNTnC.xpk',
dir='/sw/lib/relax-py25/test_suite/shared_data/peak_lists',
relax_time=0.017600000000000001, format='sparky', heteronuc='N', proton='HN',
int_col=None)
Sparky formatted data file.
Opening the file
'/sw/lib/relax-py25/test_suite/shared_data/peak_lists/cNTnC.xpk' for
reading.
Number of header lines found: 2
Traceback (most recent call last):
File "/sw/lib/relax-py25/test_suite/system_tests/nmrview.py", line 60, in
test_read_peak_list
self.relax.interpreter._Relax_fit.read(file="cNTnC.xpk", dir=sys.path[-1]
+ "/test_suite/shared_data/peak_lists", relax_time=0.0176)
File "/sw/lib/relax-py25/prompt/relax_fit.py", line 193, in read
relax_fit_obj.read(file=file, dir=dir, relax_time=relax_time,
format=format, heteronuc=heteronuc, proton=proton, int_col=int_col)
File "/sw/lib/relax-py25/specific_fns/relax_fit.py", line 1034, in read
intensity.read(file=file, dir=dir, format=format, heteronuc=heteronuc,
proton=proton, int_col=int_col, assign_func=self.assign_function)
File "/sw/lib/relax-py25/generic_fns/intensity.py", line 284, in read
res_num, H_name, X_name, intensity = intensity_fn(file_data[i])
File "/sw/lib/relax-py25/generic_fns/intensity.py", line 95, in
intensity_sparky
raise RelaxError, "Improperly formatted Sparky file."
RelaxError: RelaxError: Improperly formatted Sparky file.
======================================================================
FAIL: Constrained BFGS opt, backtracking line search {S2=0.970, te=2048,
Rex=0.149}
----------------------------------------------------------------------
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