Re: r24024 - /trunk/test_suite/system_tests/relax_disp.py -- July 02, 2014 - 16:40

Hi Troels,

For the next relax version, this system test deletion needs to be reverted.

Cheers,

Edward



On 17 June 2014 12:32,  <tlinnet@xxxxxxxxxxxxx> wrote:
> Author: tlinnet
> Date: Tue Jun 17 12:32:34 2014
> New Revision: 24024
>
> URL: http://svn.gna.org/viewcvs/relax?rev=24024&view=rev
> Log:
> Removed systemtest test_hansen_cpmg_data_to_lm63_3site.
>
> This was a temporary implementation and has been replaced with systemtest:
> Relax_disp.test_lm63_3site_synthetic
>
> Modified:
>     trunk/test_suite/system_tests/relax_disp.py
>
> Modified: trunk/test_suite/system_tests/relax_disp.py
> URL: 
> http://svn.gna.org/viewcvs/relax/trunk/test_suite/system_tests/relax_disp.py?rev=24024&r1=24023&r2=24024&view=diff
> ==============================================================================
> --- trunk/test_suite/system_tests/relax_disp.py (original)
> +++ trunk/test_suite/system_tests/relax_disp.py Tue Jun 17 12:32:34 2014
> @@ -2493,69 +2493,6 @@
>          self.assertAlmostEqual(spin71.kex/1000, 2781.72293906248/1000)
>          self.assertAlmostEqual(spin71.chi2, 17.0776399916287)
>
> -
> -    def test_hansen_cpmg_data_to_lm63_3site(self):
> -        """Optimisation of Dr. Flemming Hansen's CPMG data to the LM63 
> dispersion model.
> -
> -        This uses the data from Dr. Flemming Hansen's paper at 
> http://dx.doi.org/10.1021/jp074793o.  This is CPMG data with a fixed 
> relaxation time period.
> -        """
> -
> -        # Base data setup.
> -        self.setup_hansen_cpmg_data(model='LM63 3-site')
> -
> -        # Alias the spins.
> -        spin70 = return_spin(":70")
> -        spin71 = return_spin(":71")
> -
> -        # The R20 keys.
> -        r20_key1 = generate_r20_key(exp_type=EXP_TYPE_CPMG_SQ, frq=500e6)
> -        r20_key2 = generate_r20_key(exp_type=EXP_TYPE_CPMG_SQ, frq=800e6)
> -
> -        ## Set the initial parameter values.
> -        spin70.r2 = {r20_key1: 7.570370921220954, r20_key2: 
> 8.694446951909107}
> -        spin70.phi_ex_B = 0.14872003058250227
> -        spin70.phi_ex_C = 0.1319419923472704
> -        spin70.kB = 4103.672910444741
> -        spin70.kC = 7029.001690726248
> -        spin71.r2 = {r20_key1: 5.1347793381636, r20_key2: 
> 7.156573986051575}
> -        spin71.phi_ex_B = 0.04013553485505605
> -        spin71.phi_ex_C = 0.020050748406928887
> -        spin71.kB = 4045.3007136121364
> -        spin71.kC = 3586.38798270774
> -
> -        #self.interpreter.relax_disp.r20_from_min_r2eff(force=False)
> -        #self.interpreter.grid_search(lower=None, upper=None, inc=41, 
> constraints=True, verbosity=1)
> -
> -        # Low precision optimisation.
> -        self.interpreter.minimise(min_algor='simplex', line_search=None, 
> hessian_mod=None, hessian_type=None, func_tol=1e-25, grad_tol=None, 
> max_iter=10000000, constraints=True, scaling=True, verbosity=1)
> -
> -        # Printout.
> -        print("\n\nOptimised parameters:\n")
> -        print("%-20s %-20s %-20s" % ("Parameter", "Value (:70)", "Value 
> (:71)"))
> -        print("%-20s %20.15g %20.15g" % ("R2 (500 MHz)", 
> spin70.r2[r20_key1], spin71.r2[r20_key1]))
> -        print("%-20s %20.15g %20.15g" % ("R2 (800 MHz)", 
> spin70.r2[r20_key2], spin71.r2[r20_key2]))
> -        print("%-20s %20.15g %20.15g" % ("phi_ex_B", spin70.phi_ex_B, 
> spin71.phi_ex_B))
> -        print("%-20s %20.15g %20.15g" % ("phi_ex_C", spin70.phi_ex_C, 
> spin71.phi_ex_C))
> -        print("%-20s %20.15g %20.15g" % ("kB", spin70.kB, spin71.kB))
> -        print("%-20s %20.15g %20.15g" % ("kC", spin70.kC, spin71.kC))
> -        print("%-20s %20.15g %20.15g\n" % ("chi2", spin70.chi2, 
> spin71.chi2))
> -
> -        # Checks for residue :70.
> -        #self.assertAlmostEqual(spin70.r2[r20_key1], 6.74362294539099)
> -        #self.assertAlmostEqual(spin70.r2[r20_key2], 6.57406797067481, 6)
> -        self.assertAlmostEqual(spin70.phi_ex_B, 0.148720030582502)
> -        self.assertAlmostEqual(spin70.phi_ex_C, 0.13194199234727)
> -        self.assertAlmostEqual(spin70.kB/1000, 4103.67291044474/1000, 6)
> -        self.assertAlmostEqual(spin70.kC/1000, 7029.00169072625/1000, 6)
> -        #self.assertAlmostEqual(spin70.chi2, 363.534044873483)
> -
> -        # Checks for residue :71.
> -        #self.assertAlmostEqual(spin71.r2[r20_key1], 5.00776657712558)
> -        self.assertAlmostEqual(spin71.phi_ex_B, 0.040135534855056)
> -        self.assertAlmostEqual(spin71.phi_ex_C, 0.0200507484069289)
> -        self.assertAlmostEqual(spin71.kB/1000, 4045.30071361214/1000)
> -        self.assertAlmostEqual(spin71.kC/1000, 3586.38798270774/1000)
> -        #self.assertAlmostEqual(spin71.chi2, 17.0776399916287)
>
>
>      def test_hansen_cpmg_data_to_ns_cpmg_2site_3D(self):
>
>
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