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 _______________________________________________________ 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. _______________________________________________________ Reply to this item at: <http://gna.org/bugs/?22963> _______________________________________________ Message sent via/by Gna! http://gna.org/