Hi Edward, Not at all offended by the "invalid" marking. ;) Meanwhile been trying the new script, still with relax version 1.3.4 I had to change the vector lines because I was getting some error messages about spin.name (it would tell me that name would have to be a string and then that 'N' was an invalid string) so now it looks like this: # Set the spin name and then load the NH vectors. spin.name('@N', name='N') structure.vectors(spin_id='@N', attached='H', ave=False) However, I have now an error message that I don't understand saying that "No vectors could be extracted. This is what I get: "relax> structure.read_pdb(file='snPHSinDiffFrame2.pdb', dir=None, read_mol=None, set_mol_name=None, read_model=None, set_model_num=None, parser='internal') Internal relax PDB parser. Opening the file 'snPHSinDiffFrame2.pdb' for reading. Adding molecule 'snPHSinDiffFrame2_mol1' to model None (from the original molecule number 1 of model None) relax> spin.name(spin_id='@N', name='N', force=False) relax> structure.vectors(attached='H', spin_id='@N', model=None, verbosity=1, ave=False, unit=True) Extracting vectors from the single model. Calculating the unit vectors. The attached atom is a proton. RelaxError: No vectors could be extracted." Perhaps it is a problem with this version or with my PDB file? -----Original Message----- From: edward.dauvergne@xxxxxxxxx [mailto:edward.dauvergne@xxxxxxxxx] On Behalf Of Edward d'Auvergne Sent: segunda-feira, 14 de Dezembro de 2009 12:18 Cc: Tiago Pais; relax-devel@xxxxxxx Subject: Re: [bug #14886] mf_multimodel does not plot out any s2 values Hi Tiago, Please don't be offended by the 'invalid' marking, this is just the only technical category this fits into. The fix for bug #14885 (https://gna.org/bugs/index.php?14885) should help as that solution will remove the need for you to run mf_multimodel.py without model-free optimisation. Note that the results are meaningless as no NH bond vectors have been loaded into the program. Regards, Edward 2009/12/14 Edward d Auvergne <NO-REPLY.INVALID-ADDRESS@xxxxxxx>:
Update of bug #14886 (project relax): Status: None => Invalid Assigned to: None => bugman Open/Closed: Open => Closed _______________________________________________________ Follow-up Comment #1: This bug has been marked as invalid because the behaviour is what should happen. No model-free parameters have been optimised or set, so the file
of
S2 values just looks like: # mol_name res_num res_name spin_num spin_name value error None 1 A None None
None
None None 2 T None None
None
None None 3 S None None
None
None None 4 T None None
None
None ... The final save state contains the optimised diffusion tensor but no model-free results. This again is the expected program behaviour. _______________________________________________________ Reply to this item at: <http://gna.org/bugs/?14886> _______________________________________________ Message sent via/by Gna! http://gna.org/ _______________________________________________ relax (http://nmr-relax.com) This is the relax-devel mailing list relax-devel@xxxxxxx To unsubscribe from this list, get a password reminder, or change your subscription options, visit the list information page at https://mail.gna.org/listinfo/relax-devel