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List:       relax-devel
Subject:    Re: r13119 - /branches/inversion-recovery/test_suite/system_tests/relax_fit.py
From:       "Edward d'Auvergne" <edward.dauvergne () domain ! hid>
Date:       2011-06-17 16:29:09
Message-ID: BANLkTikwL1zKsrMxDUtSGUbhoM=sSke4mQ () mail ! gmail ! com
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That makes a bit more sense ;)

Regards,

Edward


On 17 June 2011 18:25, Sébastien Morin <sebastien.morin.1@domain.hid> wrote:
> 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@domain.hid 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."""
> > 
> > 
> > 
> > _______________________________________________
> > relax (http://nmr-relax.com)
> > 
> > This is the relax-commits mailing list
> > relax-commits@domain.hid
> > 
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> > visit the list information page at
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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
> 
> 
> _______________________________________________
> relax (http://nmr-relax.com)
> 
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> 
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