bugrelax - Bugs: bug #20417, Rare bug in the loading of old...

 
 
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bug #20417: Rare bug in the loading of old relax saved states containing both heteronuclear and proton spins.

Submitted by:  Edward d Auvergne <bugman>
Submitted on:  Thu 10 Jan 2013 08:20:52 AM UTC  
 
Category: relax's source codeSpecific analysis category: None
Priority: 3 - LowSeverity: 2 - Minor
Status: FixedAssigned to: Edward d Auvergne <bugman>
Originator Name: Open/Closed: Closed
Release: 2.1.2Operating System: All systems

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Thu 10 Jan 2013 10:18:57 AM UTC, SVN revision 18183:

Merged revisions 18182 via svnmerge from
svn+ssh://bugman@svn.gna.org/svn/relax/trunk

........
r18182 | bugman | 2013-01-10 11:18:44 +0100 (Thu, 10 Jan 2013) | 7 lines

Fix for bug #20417 (https://gna.org/bugs/?20417).

The backwards compatibility hook for the loading of old relax state and results files can now handle
the presence of proton spins. The data structures are now correctly converted to the current data
pipe design. This is only the case for old files containing PCS data.
........

(Browse SVN revision 18183)

Edward d Auvergne <bugman>
Project AdministratorIn charge of this item.
Thu 10 Jan 2013 10:18:44 AM UTC, SVN revision 18182:

Fix for bug #20417 (https://gna.org/bugs/?20417).

The backwards compatibility hook for the loading of old relax state and results files can now handle
the presence of proton spins. The data structures are now correctly converted to the current data
pipe design. This is only the case for old files containing PCS data.

(Browse SVN revision 18182)

Edward d Auvergne <bugman>
Project AdministratorIn charge of this item.
Thu 10 Jan 2013 09:04:03 AM UTC, comment #1:

The problem is for old states containing both heteronuclear and proton spins. The proton spins were only used when an analysis with PCS data was performed, and the backwards compatibility hook was not handling these proton spins.

Edward d Auvergne <bugman>
Project AdministratorIn charge of this item.
Thu 10 Jan 2013 08:20:52 AM UTC, original submission:

It appears that the backwards compatibility hooks for loading old state files fails for the combination of a state with alignment data, spin data, and Monte Carlo simulations. This is now caught by the State.test_align_tensor_with_mc_sims system test. The error message from the test (or running relax with the debug flag) is:

relax> state.load(state='/data/edau/relax/relax-trunk/test_suite/shared_data/saved_states/align_tensor_mc.bz2', dir=None, force=False)
Opening the file '/data/edau/relax/relax-trunk/test_suite/shared_data/saved_states/align_tensor_mc.bz2' for reading.

Traceback (most recent call last):
File "test_suite/system_tests/state.py", line 70, in test_align_tensor_with_mc_sims
self.interpreter.state.load(path)
File "prompt/uf_objects.py", line 219, in _call_
self._backend(*new_args, **uf_kargs)
File "generic_fns/state.py", line 101, in load_state
ds.from_xml(file)
File "data/__init__.py", line 489, in from_xml
self._back_compat_hook(file_version, pipes=pipes)
File "data/__init__.py", line 240, in _back_compat_hook
h_spin = generic_fns.mol_res_spin.create_spin(mol_name=mol.name, res_num=res.num, res_name=res.name, spin_name=proton_name, pipe=pipe_name)
File "generic_fns/mol_res_spin.py", line 1224, in create_spin
res_cont.spin.add_item(spin_num=spin_num, spin_name=spin_name)
File "data/mol_res_spin.py", line 258, in add_item
raise RelaxError("The unnumbered spin name '%s' already exists." % spin_name)
RelaxError: RelaxError: The unnumbered spin name 'H' already exists.

Edward d Auvergne <bugman>
Project AdministratorIn charge of this item.

 

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    Follow 5 latest changes.

    Date Changed By Updated Field Previous Value => Replaced By
    Thu 10 Jan 2013 10:26:41 AM UTCbugmanSeverity3 - Normal=>2 - Minor
      Priority5 - Normal=>3 - Low
    Thu 10 Jan 2013 10:26:07 AM UTCbugmanStatusIn Progress=>Fixed
      Open/ClosedOpen=>Closed
    Thu 10 Jan 2013 09:04:03 AM UTCbugmanSummaryRare bug in the loading of old relax saved states containing alignment data, spin data, and Monte Carlo simulations.=>Rare bug in the loading of old relax saved states containing both heteronuclear and proton spins.
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