Re: r24921 - /branches/R1_fitting/specific_analyses/relax_disp/parameter_object.py -- August 18, 2014

Hi Edward.

I had some thoughts about naming this parameter.

I wanted to have it possible to clearly distinguish this parameter.
When producing .out files, and filenames.

And also in the general code, I think it is more clear that this
parameter is fitted.

We can discuss this later, when you have finished reading the changes.

Best
Troels

2014-08-18 10:03 GMT+02:00 Edward d'Auvergne <edward@xxxxxxxxxxxxx>:

Hi Troels,

Here the "_fit" part of the variable "r1_fit" is not needed.  If there
is a R1 parameter in the model, then it is optimised.  If it is not a
model parameter, then it will be fixed and the currently set value
used.  The description "The fitted longitudinal relaxation rate"
should also be changed to "The longitudinal relaxation rate".  In
reality, this parameter will apply to both the fitted value and the
fixed value.  There may be bizarre cases of relax users wanting to use
a mix of both fixed and fitted R1 values, for example if R1 was
measured but some values are not reliable or if R1 optimisation is
skipped for spins that are on-resonance.  Therefore "r1_fit" should be
generalised to just "r1".

Cheers,

Edward

On 4 August 2014 16:27,  <tlinnet@xxxxxxxxxxxxx> wrote:

Author: tlinnet
Date: Mon Aug  4 16:27:28 2014
New Revision: 24921

URL: http://svn.gna.org/viewcvs/relax?rev=24921&view=rev
Log:
Added "r1_fit" as a parameter object.

sr #3135(https://gna.org/support/?3135): Optimisation of the R1 relaxation 
rate for the off-resonance R1rho relaxation dispersion models.

Modified:
    branches/R1_fitting/specific_analyses/relax_disp/parameter_object.py

Modified: 
branches/R1_fitting/specific_analyses/relax_disp/parameter_object.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/R1_fitting/specific_analyses/relax_disp/parameter_object.py?rev=24921&r1=24920&r2=24921&view=diff
==============================================================================
--- branches/R1_fitting/specific_analyses/relax_disp/parameter_object.py   
     (original)
+++ branches/R1_fitting/specific_analyses/relax_disp/parameter_object.py   
     Mon Aug  4 16:27:28 2014
@@ -198,6 +198,20 @@

         # Add the parameters of all dispersion models.
         self._add(
+            'r1_fit',
+            scope = 'spin',
+            default = 10.0,
+            desc = 'The fitted longitudinal relaxation rate',
+            py_type = dict,
+            set = 'params',
+            scaling = 10,
+            grid_lower = 0.1,
+            grid_upper = 20.0,
+            grace_string = '\\qR\\s1,fit\\N\\Q (rad.s\\S-1\\N)',
+            err = True,
+            sim = True
+        )
+        self._add(
             'r2',
             scope = 'spin',
             default = 10.0,


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Re: r24921 - /branches/R1_fitting/specific_analyses/relax_disp/parameter_object.py

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