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, [email protected] 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
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