URL:
<http://gna.org/bugs/?20421>
Summary: The loading of certain old relax state files
containing multiple data pipes fails.
Project: relax
Submitted by: bugman
Submitted on: Thu 10 Jan 2013 03:13:21 PM GMT
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: 2.1.2
Operating System: All systems
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Details:
It appears as if the spin ID metadata structures are not properly updated when
loading the state. This is being caught by the
State.test_align_tensor_with_mc_sims system test with the error:
======================================================================
ERROR: Test the loading of a relax state with an alignment tensor with MC
simulation structures.
----------------------------------------------------------------------
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 509, in from_xml
self._back_compat_hook(file_version, pipes=pipes)
File "data/__init__.py", line 257, 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 1226, in create_spin
res_cont.spin.add_item(spin_num=spin_num, spin_name=spin_name)
File "data/mol_res_spin.py", line 256, in add_item
raise RelaxError("The unnumbered spin name '%s' already exists." %
spin_name)
RelaxError: RelaxError: The unnumbered spin name 'H' already exists.
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