Hi Tiago, I downloaded the file and ran the mf_multimodel.py script without modification and received the messages: ---------------------------------------------------------------------------------------------------- relax> pipe.create(pipe_name='m0', pipe_type='mf') relax> sequence.read(file='snase.seq', dir=None, spin_id_col=None, mol_name_col=None, res_num_col=None, res_name_col=None, spin_num_col=None, spin_name_col=None, sep=None, spin_id=None) Opening the file 'snase.seq' for reading. RelaxError: The selection string '' is invalid. Note that in the repository version (and all newer versions), you will need to specify all columns manually: sequence.read('snase.seq', res_num_col=1, res_name_col=2) Also for the relaxation data you will need: relax_data.read('R1', '500', 500.333 * 1e6, 'R1.500.out.txt', res_num_col=1, res_name_col=2, data_col=3, error_col=4) This will be useful to know if you get a repository version of relax for checking the bug fixes (released versions take a long time to come out). The reason for the change is that having default values for residue columns is deadly for small molecules! I'll start searching for this bug now. Regards, Edward 2009/12/4 anonymous <NO-REPLY.INVALID-ADDRESS@xxxxxxx>:
URL: <http://gna.org/bugs/?14885> Summary: mf_multimodel.py does not allow fixed tensor Project: relax Submitted by: None Submitted on: Friday 12/04/2009 at 21:43 CET Category: relax sample scripts Severity: 4 - Important Priority: 5 - Normal Status: None Privacy: Public Assigned to: None Originator Name: Tiago Pais Originator Email: tpais@xxxxxxxxxxx Open/Closed: Open Discussion Lock: Any Release: 1.3.4 Operating System: Other _______________________________________________________ Details: When running the mf_multimodel.py script using data at one field and defining a fully anysotropic diffusion, it is not possible to set the tensor to fixed=True (the "fixed mode" only works with isotropic tensor). I get the following error message: "relax> diffusion_tensor.init(params=(16510000.0, 18320000.0, 22970000.0, 0, 0, 0), time_scale=1.0, d_scale=1.0, angle_units='deg', param_types=2, spheroid_type=None, fixed=True) relax> diffusion_tensor.display() Type: Ellipsoidal diffusion Parameters {tm, Da, Dr, alpha, beta, gamma}. tm (s): 8.6505190311418691e-09 Da (1/s): 5555000.0 Dr: 0.16291629162916291 alpha (rad): 0.0 beta (rad): 0.0 gamma (rad): 0.0 Alternate parameters {Diso, Da, Dr, alpha, beta, gamma}. Diso (1/s): 19266666.666666664 Da (1/s): 5555000.0 Dr: 0.16291629162916291 alpha (rad): 0.0 beta (rad): 0.0 gamma (rad): 0.0 Alternate parameters {Dx, Dy, Dz, alpha, beta, gamma}. Dx (1/s): 16509999.999999998 Dy (1/s): 18319999.999999996 Dz (1/s): 22969999.999999996 alpha (rad): 0.0 beta (rad): 0.0 gamma (rad): 0.0 Fixed: True relax> value.set(val=1.0200000000000001e-10, param='bond_length', spin_id=None) relax> value.set(val=-0.00017199999999999998, param='csa', spin_id=None) relax> value.set(val='15N', param='heteronucleus', spin_id=None) relax> value.set(val='1H', param='proton', spin_id=None) relax> model_free.select_model(model='m0', spin_id=None) relax> grid_search(lower=None, upper=None, inc=5, constraints=True, verbosity=1) RelaxError: All parameters are fixed." I attach the files that allow the replication of this error, including the script _______________________________________________________ File Attachments: ------------------------------------------------------- Date: Friday 12/04/2009 at 21:43 CET Name: PHS.tar.gz Size: 45kB By: None <http://gna.org/bugs/download.php?file_id=7441> _______________________________________________________ Reply to this item at: <http://gna.org/bugs/?14885> _______________________________________________ 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