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
Re: [bug #14885] mf_multimodel.py does not allow fixed tensor