Hi,
It is simply because the original equations use tex rather than kex.
Therefore it is faster for the optimisation if the conversion happens
once at the end rather than once for each target function call. The
tex to kex conversion, and reverse, should happen at the end of the
optimisation function in the specific_analyses.relax_disp.api module.
This happens in the minimise() method when
specific_analyses.relax_disp.parameters.param_conversion() is called
(the grid search also uses this minimise() function, as you might be
able to see from the code). I think we can expand this function to do
more parameter conversions, for example if you have pA and kex, then
k_AB can be calculated. And the reverse as well: pB+kex -> k_BA.
There are a number of other conversion we could add as well, and we
could maybe even consider the alpha factor for indicating the exchange
regime.
On the previous note, you could create a relax script to perform a
full dispersion analysis on your new data in
test_suite/shared_data/dispersion/KTeilum_FMPoulsen_MAkke_2006? For
example using sample_scripts/relax_disp/cpmg_analysis.py or
test_suite/shared_data/dispersion/Hansen/relax_results/relax_disp.py.
This is one single script to do everything (on the truncated data).
For this, I would like you to make a request of the file to be copied,
as git cannot be used to preserve copying history in an svn
repository. When you are a full developer, you must do this yourself
using an svn copy of the relax repository code. Once the script is
run, the relax results for all models can be added to the repository
as you can see in
test_suite/shared_data/dispersion/Hansen/relax_results/. You can also
have a full analysis script for the full data, but these results
should not be added to the repository as it will be too big.
Cheers,
Edward
On 6 September 2013 11:44, Troels Emtekær Linnet <tlinnet@xxxxxxxxx> wrote:
Cool.
Now an un-related issue.
I see that the IT99 model has a 'tex' parameter.
cdp.mol[0].res[56].spin[0].model
'IT99'
cdp.mol[0].res[56].spin[0].params
['r2', 'phi_ex', 'padw2', 'tex']
But in the lists, it say kex.
Is there a reason for this?
Best
Troels
Troels Emtekær Linnet
2013/9/6 Edward d'Auvergne <edward@xxxxxxxxxxxxx>:
All applied - everything looked great! Note that you don't need to
set up system tests for all CPMG models with this new data as this
does not test anything new in relax. You only need to add the
Tollinger/Kay model now.
Cheers,
Edward
On 6 September 2013 11:32, Troels E. Linnet
<NO-REPLY.INVALID-ADDRESS@xxxxxxx> wrote:
Follow-up Comment #40, sr #3071 (project relax):
New patches which fixes the current test suite.
(file #18891)
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Re: [sr #3071] Implementation of Tollinger/Kay dispersion model (2001)