Re: r14454 - /branches/inversion-recovery/maths_fns/relax_fit.c -- August 25, 2011 - 15:39

Hi Ed,

Any idea how to pass the selected model from the python part of relax to 
the C code, such that the C code uses the appropriate equation..?

The function where the equation is chosen is relax_fit.select_model().


Séb  :)


On 11-08-25 3:35 PM, sebastien.morin@xxxxxxxxx wrote:
> Author: semor
> Date: Thu Aug 25 15:35:55 2011
> New Revision: 14454
>
> URL: http://svn.gna.org/viewcvs/relax?rev=14454&view=rev
> Log:
> Added a switch in the C code for curve fitting.
>
> The switch will allow the use of specific equations depending on
> the model chosen.
>
> However, it is still not functional...  :(
>
>
> Modified:
>      branches/inversion-recovery/maths_fns/relax_fit.c
>
> Modified: branches/inversion-recovery/maths_fns/relax_fit.c
> URL: 
> http://svn.gna.org/viewcvs/relax/branches/inversion-recovery/maths_fns/relax_fit.c?rev=14454&r1=14453&r2=14454&view=diff
> ==============================================================================
> --- branches/inversion-recovery/maths_fns/relax_fit.c (original)
> +++ branches/inversion-recovery/maths_fns/relax_fit.c Thu Aug 25 15:35:55 2011
> @@ -124,7 +124,10 @@
>       }
>
>       /* Back calculated the peak intensities */
> -    exp_2param_neg(params, relax_times, back_calc, num_times);
> +    if(model == exp_2param_neg)
> +        exp_2param_neg(params, relax_times, back_calc, num_times);
> +    if(model == exp_3param_inv_neg)
> +        exp_3param_inv_neg(params, relax_times, back_calc, num_times);
>
>       /* Calculate and return the chi-squared value */
>       return Py_BuildValue("f", chi2(values,sd,back_calc,num_times));
> @@ -148,7 +151,11 @@
>           return NULL;
>
>       /* Back calculated the peak intensities */
> -    exp_2param_neg(params, relax_times, back_calc, num_times);
> +    if(model == exp_2param_neg)
> +        exp_2param_neg(params, relax_times, back_calc, num_times);
> +    if(model == exp_3param_inv_neg)
> +        exp_3param_inv_neg(params, relax_times, back_calc, num_times);
> +
>
>       return NULL;
>   }
>
>
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--
Sébastien Morin, Ph.D.
Postdoctoral Fellow, S. Grzesiek NMR Laboratory
Department of Structural Biology
Biozentrum, Universität Basel
Klingelbergstrasse 70
4056 Basel
Switzerland