[bug #12572] FAIL: Constrained BFGS opt on powerpc-apple-darwin9 and i686-apple-darwin9 -- November 06, 2008 - 02:39

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}
----------------------------------------------------------------------






    _______________________________________________________

Reply to this item at:

  <http://gna.org/bugs/?12572>

_______________________________________________
  Message sent via/by Gna!
  http://gna.org/