Hi, But not everything is still well. After sucessufully running the mf_multimodel.py with multiple spins, now I am having problems with model selection using the modsel.py script. I get the following error message: " Model-free model of spin '#snPHSinDiffFrame2CHnoHs_mol1:7&:l...@7&@CD1'. Data pipe Num_params_(k) Num_data_sets_(n) Chi2 Criterion m5 3 3 0.00000 6.00000 m4 3 3 2.21592 8.21592 m1 1 3 9953.65035 9955.65035 m0 0 3 146143.15112 146143.15112 m3 2 3 9953.65035 9957.65035 m2 2 3 2.21592 6.21592 m9 1 3 146143.15112 146145.15112 The model from the data pipe 'm5' has been selected. RelaxError: The selection string u's' is invalid."
Does anyone have an idea what the problem can be? I'll make a bug report just to save time if it is the case. Cheers Tiago Pais -----Original Message----- From: [email protected] [mailto:[email protected]] On Behalf Of Tiago Pais Sent: segunda-feira, 18 de Janeiro de 2010 12:38 To: 'Edward d'Auvergne' Cc: [email protected] Subject: RE: Extracting vectors from multiple spins Hello all, Just to tell you that I seem to have solved issue related to multiple spins vector extraction. I have used the following expressions: "# Load spins structure.load_spins(spin_id='@CA', combine_models=False, ave_pos=False) structure.load_spins(spin_id='@CB1', combine_models=False, ave_pos=False) # Set the spin name and then load the NH vectors. spin.name(spin_id='@CA', name='CA') structure.vectors(spin_id='@CA', attached='H*', ave=False) spin.name(spin_id='@CB1', name='CB1') structure.vectors(spin_id='@CB1', attached='H*', ave=False) ....." I get information that the spins are all extracted and get S2 values for all of them. Cheers TiagoP -----Original Message----- From: [email protected] [mailto:[email protected]] On Behalf Of Edward d'Auvergne Sent: quarta-feira, 6 de Janeiro de 2010 16:42 To: Tiago Pais Cc: [email protected] Subject: Re: Extracting vectors from multiple spins Hi, If you load the PDB file, you need to then need to execute structure.load_spins() for 'CA' and 'CB' separately. Not all atoms of the PDB file are treated as spin systems, you must manually specify these. There should be in the save file spin containers, i.e. XML elements starting and ending with spin desc="Spin container" name="CA" num="???"> and </spin> respectively. Only then will you be able to say that protons are attached to these spins. Regards, Edward 2010/1/6 Tiago Pais <[email protected]>: > Well, the spins of interest are also present in the pdb file previously > loaded. > > -----Original Message----- > From: [email protected] [mailto:[email protected]] On > Behalf Of Edward d'Auvergne > Sent: quarta-feira, 6 de Janeiro de 2010 16:17 > To: Tiago Pais > Cc: [email protected] > Subject: Re: Extracting vectors from multiple spins > > Hi, > > This is strange, it should work! Could you file a bug report for > this? If you include data for one or two spins that can reproduce > this, and the script that was used, I should be able to sort out what > is happening very quickly. Though maybe it's just in the script. If > you have the 'CA' and 'CB' spins loaded, the structure.vectors() call > should work. Are these spins loaded into the program before calling > structure.vectors()? > > Cheers, > > Edward > > > > 2010/1/4 Tiago Pais <[email protected]>: >> I have tried that before but it doesn't work - there's the spin.name > issue. >> When it is running the second spin there is a warning message: >>>RelaxWarning: The spin ':140&:w...@cd1' is already named. Set the force flag >> to rename >> It goes like this for all the residues and then it stops: >>>The attached atom is not a proton. >>> >>>RelaxError: No vectors could be extracted. >> >> Cheers >> TiagoP >> >> >> -----Original Message----- >> From: Edward d'Auvergne [mailto:[email protected]] >> Sent: segunda-feira, 4 de Janeiro de 2010 10:46 >> To: Tiago Pais >> Cc: [email protected] >> Subject: Re: Extracting vectors from multiple spins >> >> Hi, >> >> You could try something such as: >> >> relax> structure.vectors(spin_id='@CA', attached='H1', ave=False) >> >> and: >> >> relax> structure.vectors(spin_id='@CB', attached='H2', ave=False) >> >> if that is how the atoms are named. Hope this helps. >> >> Regards, >> >> Edward >> >> >> >> 2009/12/17 Tiago Pais <[email protected]>: >>> Hello guys, >>> >>> Does anyone know if it is possible to extract vectors for multiple spins >> in >>> the same run? >>> >>> Lets say I would like to extract vectors for example from Ca to H1 and Cb >> to >>> H2. For the proton attached I imagine one can use the * character but >> for >>> the spin itself I dont see how it can be done. >>> >>> If anyone has any idea, please reply. >>> >>> Cheers >>> >>> Tiago P >>> >>> >>> >>> ************************************** >>> >>> Tiago Pais, PhD. student >>> >>> Cell Physiology & NMR >>> >>> Instituto de Tecnologia Química e Biológica-Oeiras >>> >>> >>> >>> _______________________________________________ >>> relax (http://nmr-relax.com) >>> >>> This is the relax-users mailing list >>> [email protected] >>> >>> 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-users >>> >>> >> >> > > > _______________________________________________ > relax (http://nmr-relax.com) > > This is the relax-users mailing list > [email protected] > > 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-users > _______________________________________________ relax (http://nmr-relax.com) This is the relax-users mailing list [email protected] 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-users _______________________________________________ relax (http://nmr-relax.com) This is the relax-users mailing list [email protected] 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-users
