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 <[email protected]>:
> 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 <[email protected]>:
>> 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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