Re: The release of relax 3.2.0. -- April 29, 2014

The problem is this:

For spin 10. After GRID search, and after minimisation.
GRID r2600=20.28 r2500=18.48 dw=1.7 pA=0.917 kex=6667.00 chi2=438.32
spin_id=:10@N resi=10 resn=G
MIN  r2600=19.64 r2500=17.88 dw=0.7 pA=0.500 kex=2665.16 chi2=14.61
spin_id=:10@N resi=10 resn=G

I expect that pA should be between 0.95 and 0.99.

I also tried with cpmgfit:
# Parameter            Fitted_Value  Fitted_Error     Sim_value     Sim_error
# R20                         13.8014       0.6817         13.7140       
0.4095
# papb                         0.1134       1.0745          0.1071       
0.0630
# dw                           0.8920       4.2931          1.2044       
0.6912
# kex                          7.7524       0.5016          7.7358       
0.4777

From:
relax_trunk/test_suite/shared_data/dispersion/Hansen/cpmgfit_results/README

'Full_CPMG' or 'CR72' model parameter conversions.
==================================================
To convert from the papb parameter:
    pA = 1.0 - papb
To obtain dw:
    dw = 2.0 * pi * dw
And kex:
    kex = kex * 1000

So cpmgfit gives pA=0.8866.

2014-04-29 16:58 GMT+02:00 Troels Emtekær Linnet <tlinnet@xxxxxxxxxxxxx>:

Hi Edward.

I have some serious problems, that relax finds values of pA=0.5 after
minimisation.

This is in systemtest Relax_disp.test_sod1wt_t25_to_cr72
which I am working on.

These two support request, I think is essential for a better R1rho 
inspection:
 #3124 Grace graphs production for R1rho analysis with R2_eff as
function of Omega_eff
 #3138 Interpolating theta through spin-lock offset [Omega], rather
than spin-lock field strength [w1]

But I don't have plans to work on them before I get the pA issues solved.

Anyway, maybe relax is in a good current state?

Best
Troels


2014-04-29 16:38 GMT+02:00 Edward d'Auvergne <edward@xxxxxxxxxxxxx>:

Hi,

I'm thinking about soon releasing relax 3.2.0 with all of the bug
fixes and the specific analysis API reorganisation and code cleanup.
Troels, do you have code lined up or plans which I should take into
account for this release?

Cheers,

Edward

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Re: The release of relax 3.2.0.

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