URL:
<http://gna.org/bugs/?22963>
Summary: Using '@N*' to define the interatomic interactions
for a model-free analysis fails when using non-backbone 15N spins.
Project: relax
Submitted by: bugman
Submitted on: Mon 17 Nov 2014 10:08:56 AM UTC
Category: relax's source code
Specific analysis category: Model-free analysis
Priority: 5 - Normal
Severity: 3 - Normal
Status: None
Assigned to: bugman
Originator Name:
Originator Email:
Open/Closed: Open
Release: 3.3.2
Discussion Lock: Any
Operating System: All systems
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Details:
During the dauvergne_protocol model-free auto-analysis, the error seen is:
"""
Traceback (most recent call last):
File "/data/relax/relax-trunk/test_suite/system_tests/model_free.py", line
810, in test_dauvergne_protocol_sphere
dAuvergne_protocol(pipe_name='sphere test', pipe_bundle='sphere test',
results_dir=ds.tmpdir, diff_model=['local_tm', 'sphere'], mf_models=['m1',
'm2'], local_tm_models=['tm0', 'tm1'], grid_inc=3,
diff_tensor_grid_inc={'sphere': 5, 'prolate': 5, 'oblate': 5, 'ellipsoid': 3},
min_algor='newton', mc_sim_num=2, max_iter=1, conv_loop=True)
File "/data/relax/relax-trunk/auto_analyses/dauvergne_protocol.py", line
246, in __init__
self.execute()
File "/data/relax/relax-trunk/auto_analyses/dauvergne_protocol.py", line
600, in execute
self.multi_model(local_tm=True)
File "/data/relax/relax-trunk/auto_analyses/dauvergne_protocol.py", line
888, in multi_model
self.interpreter.minimise.grid_search(inc=self.grid_inc)
File "/data/relax/relax-trunk/prompt/uf_objects.py", line 225, in __call__
self._backend(*new_args, **uf_kargs)
File "/data/relax/relax-trunk/pipe_control/minimise.py", line 213, in
grid_search
api.grid_search(lower=model_lower, upper=model_upper, inc=model_inc,
scaling_matrix=scaling_matrix, constraints=constraints, verbosity=verbosity)
File "/data/relax/relax-trunk/specific_analyses/model_free/api.py", line
1028, in grid_search
self.minimise(min_algor='grid', lower=lower, upper=upper, inc=inc,
scaling_matrix=scaling_matrix, constraints=constraints, verbosity=verbosity,
sim_index=sim_index)
File "/data/relax/relax-trunk/specific_analyses/model_free/api.py", line
1233, in minimise
raise RelaxError("The spin '%s' has %s dipolar relaxation interactions
defined, but only a maximum of one is currently supported." % (spin_id,
count))
RelaxError: RelaxError: The spin '#sphere_mol1:9@NE1' has 10 dipolar
relaxation interactions defined, but only a maximum of one is currently
supported.
"""
The problem occurred earlier during the set up stage when defining the
interatomic interactions:
"""
relax> interatom.define(spin_id1='@N*', spin_id2='@H*', direct_bond=True,
spin_selection=True, pipe=None)
Interatomic interactions are now defined for the following spins:
# Spin_ID_1 Spin_ID_2
'#sphere_mol1:9@NE1' '#sphere_mol1:1@H'
'#sphere_mol1:9@NE1' '#sphere_mol1:2@H'
'#sphere_mol1:9@NE1' '#sphere_mol1:3@H'
'#sphere_mol1:9@NE1' '#sphere_mol1:4@H'
'#sphere_mol1:9@NE1' '#sphere_mol1:5@H'
'#sphere_mol1:9@NE1' '#sphere_mol1:6@H'
'#sphere_mol1:9@NE1' '#sphere_mol1:7@H'
'#sphere_mol1:9@NE1' '#sphere_mol1:8@H'
'#sphere_mol1:9@NE1' '#sphere_mol1:9@H'
'#sphere_mol1:9@NE1' '#sphere_mol1:9@HE1'
"""
Obviously the NE1 Trp indole spin of residue 9 should not be defined to have a
dipole-dipole interaction with all protons in the system, as is happening
here.
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[bug #22963] Using '@N*' to define the interatomic interactions for a model-free analysis fails when using non-backbone 15N spins.