[bug #14885] mf_multimodel.py does not allow fixed tensor -- December 04, 2009 - 21:43

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

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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




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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>

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