Re: r13119 - /branches/inversion-recovery/test_suite/system_tests/relax_fit.py -- June 17, 2011 - 18:26

Hi,

This was committed too fast (oups!)...

The good commit message should have been:

====
Created a function for checking the inversion-recovery curve fitting 
results.

This function is duplicated from the corresponding function for 
exponential decay.
====

Cheers,


Séb  :)



On 11-06-17 6:23 PM, sebastien.morin@xxxxxxxxx wrote:
> Author: semor
> Date: Fri Jun 17 18:23:27 2011
> New Revision: 13119
>
> URL: http://svn.gna.org/viewcvs/relax?rev=13119&view=rev
> Log:
>
> Renamed the function for checking the curve fitting results.
>
>
> Modified:
>      branches/inversion-recovery/test_suite/system_tests/relax_fit.py
>
> Modified: branches/inversion-recovery/test_suite/system_tests/relax_fit.py
> URL: 
> http://svn.gna.org/viewcvs/relax/branches/inversion-recovery/test_suite/system_tests/relax_fit.py?rev=13119&r1=13118&r2=13119&view=diff
> ==============================================================================
> --- branches/inversion-recovery/test_suite/system_tests/relax_fit.py 
> (original)
> +++ branches/inversion-recovery/test_suite/system_tests/relax_fit.py Fri Jun 
> 17 18:23:27 2011
> @@ -101,6 +101,47 @@
>                   break
>
>
> +    def check_curve_fitting_exp_3param_inv_neg(self):
> +        """Check the results of the curve-fitting."""
> +
> +        # Data.
> +        relax_times = [0.0176, 0.0176, 0.0352, 0.0704, 0.0704, 0.1056, 
> 0.1584, 0.1584, 0.1936, 0.1936]
> +        chi2 = [None, None, None, 3.1727215308183405, 5.9732236976178248, 
> 17.633333237460601, 4.7413502242106036, 10.759950979457724, None, None, None, 
> 6.5520255580798752]
> +        rx = [None, None, None, 8.0814894819861891, 8.6478971007171523, 
> 9.5710638143380482, 10.716551832690667, 11.143793929315777, None, None, None, 
> 12.828753698718391]
> +        i0 = [None, None, None, 1996050.9679873895, 2068490.9458262245, 
> 1611556.5193290685, 1362887.2329727132, 1877670.5629299041, None, None, None, 
> 897044.17270784755]
> +
> +        # Some checks.
> +        self.assertEqual(cdp.curve_type, 'exp_2param_neg')
> +        self.assertEqual(cdp.int_method, ds.int_type)
> +        self.assertEqual(len(cdp.relax_times), 10)
> +        cdp_relax_times = sorted(cdp.relax_times.values())
> +        for i in range(10):
> +            self.assertEqual(cdp_relax_times[i], relax_times[i])
> +
> +        # Check the errors.
> +        for key in cdp.sigma_I:
> +            self.assertEqual(cdp.sigma_I[key], 10142.707367087694)
> +            self.assertEqual(cdp.var_I[key], 102874512.734375)
> +
> +        # Spin data check.
> +        i = 0
> +        for spin in spin_loop():
> +            # No data present.
> +            if chi2[i] == None:
> +                self.assert_(not hasattr(spin, 'chi2'))
> +
> +            # Data present.
> +            else:
> +                self.assertAlmostEqual(spin.chi2, chi2[i])
> +                self.assertAlmostEqual(spin.rx, rx[i])
> +                self.assertAlmostEqual(spin.i0/1e6, i0[i]/1e6)
> +
> +            # Increment the spin index.
> +            i = i + 1
> +            if i>= 12:
> +                break
> +
> +
>       def test_bug_12670_12679(self):
>           """Test the relaxation curve fitting, replicating bug #12670 and bug 
> #12679."""
>
>
>
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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