Hi Edward. Where should I start write a test for the conversion?
Should it be a system or unit test ? And should I load a dataset, minimize it, and then see if the converted parameter is available for the model? Best Troels Troels Emtekær Linnet 2013/9/9 Edward d'Auvergne <[email protected]>: > Hi. > >> There is an explanation for everything, including user errors. :-) > > I'd call this more developer errors ;) Talking about development, I > will soon ask the other relax developers about you joining the > development team. This will have to wait a little while as I am on > holidays for about 3 weeks starting from this weekend. > > >> I have analysed the 0.48 M GuaHCl dataset (the folded protein), and so >> this is not comparable to the >> 1M GuaHcl (intermediate between folded/unfolded) dataset, which is >> shown in the figures in the paper. >> >> So, I got the original datapoints for figure 3, which shows the >> ln(k_a) per GuaHCl. >> And now k_a fits perfect for 0.48 M. >> >> And I have today analysed the 1M dataset. >> >> Everything matches until first digit, so I am satisfied. > > This sounds great! The model is so incredibly simple that finding out > that a data mix up was the source of the problem is quite a relief. > > >> So, I will soon send a swarm of patches to include this dataset. > > All patched > (http://thread.gmane.org/gmane.science.nmr.relax.devel/4372/focus=4563). > > >> Thanks for looking! >> >> I will look into the tsmfk01 code to speed it up. > > No problems. I look forward to seeing your solutions. > > >> To compare to the numerical methods, you mentioned that one could make >> auto conversion of the >> parameters? >> >> So could k_AB be calculated for the numerical methods, so: >> k_AB = kex*(1-pA) > > Yes, this can be done. The complication is handling the Monte Carlo > simulations, specifically the parameter error estimate calculation at > the end of all simulations. You can have a go at this yourself, if > you wish. The key is to look for where the 'tex' or 'pB' parameters > are handled, as these are not parameters in most of the dispersion > models, and to study this code. These two parameters will be handled > as you wish k_AB to be. If k_AB is calculated, then so should k_BA. > Maybe phi_ex should also be added to this list of 'auxiliary' > parameters so that the numeric models can be easily compared to the > fast exchange models. Are there any other auxiliary parameters you > can think of? What about the alpha factor which determines if the > exchange is fast, slow or intermediate? > > Cheers, > > Edward _______________________________________________ relax (http://www.nmr-relax.com) This is the relax-devel mailing list [email protected] To unsubscribe from this list, get a password reminder, or change your subscription options, visit the list information page at https://mail.gna.org/listinfo/relax-devel
