Hi.
I have a system test fail:
Calling:
relax -s Relax_disp.test_hansen_cpmg_data_to_ns_cpmg_2site_star
Is this a bug?
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= System / functional tests =
=============================
F
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FAIL: test_hansen_cpmg_data_to_ns_cpmg_2site_star (test_suite.system_tests.relax_disp.Relax_disp)
Optimisation of Dr. Flemming Hansen's CPMG data to the 'NS CPMG 2-site star' dispersion model.
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relax> pipe.create(pipe_name='relax_disp', pipe_type='relax_disp', bundle=None)
relax> pipe.create(pipe_name='base pipe', pipe_type='relax_disp', bundle=None)
relax> results.read(file='C:\\WinPython27\\relax\\relax_disp\\test_suite\\shared_data\\dispersion\\Hansen\\base_pipe', dir=None)
Opening the file 'C:\\WinPython27\\relax\\relax_disp\\test_suite\\shared_data\\dispersion\\Hansen\\base_pipe.bz2' for reading.
relax> spin.isotope(isotope='15N', spin_id=None, force=False)
relax> pipe.create(pipe_name='R2eff', pipe_type='relax_disp', bundle=None)
relax> pipe.switch(pipe_name='R2eff')
relax> results.read(file='C:\\WinPython27\\relax\\relax_disp\\test_suite\\shared_data\\dispersion\\Hansen\\r2eff_pipe', dir=None)
Opening the file 'C:\\WinPython27\\relax\\relax_disp\\test_suite\\shared_data\\dispersion\\Hansen\\r2eff_pipe.bz2' for reading.
relax> pipe.copy(pipe_from='base pipe', pipe_to='NS CPMG 2-site star', bundle_to='relax_disp')
relax> pipe.switch(pipe_name='NS CPMG 2-site star')
relax> relax_disp.select_model(model='NS CPMG 2-site star')
The numerical reduced solution for the 2-site Bloch-McConnell equations for CPMG data using complex conjugate matrices, whereby the simplification R20A = R20B is assumed.
relax> value.copy(pipe_from='R2eff', pipe_to='NS CPMG 2-site star', param='r2eff')
relax> minimise(min_algor='simplex', line_search=None, hessian_mod=None, hessian_type=None, func_tol=1e-05, grad_tol=None, max_iter=1000, constraints=False, scaling=True,
verbosity=1)
Fitting to the spin block [':70@N']
-----------------------------------
Simplex minimisation
~~~~~~~~~~~~~~~~~~~~
k: 0 xk: [ 0.6996327746, 0.9452051268, 5.644862195, 0.9897519798, 0.1723820567] fk: 18.1084550687
k: 100 xk: [ 0.6993370616, 0.9451812929, 5.641863707, 0.9897487812, 0.1724861979] fk: 18.0898622831
Parameter values: [0.69933709785769582, 0.94518128839624382, 5.6418635141462259, 0.98974878081309914, 0.1724861988987203]
Function value: 18.089785814826453
Iterations: 109
Function calls: 253
Gradient calls: 0
Hessian calls: 0
Warning: None
Optimised parameter values:
r2 (500.000 MHz): 6.993370978576959
r2 (800.000 MHz): 9.451812883962438
dw: 5.641863514146226
pA: 0.989748780813099
kex: 1724.861988987202949
Fitting to the spin block [':71@N']
-----------------------------------
Simplex minimisation
~~~~~~~~~~~~~~~~~~~~
k: 0 xk: [ 0.4978654237, 0.9276918959, 4.577891393, 0.9968032899, 0.1830044597] fk: 1.37022318277
Parameter values: [0.49810082210753637, 0.95128284016159537, 4.5690931023020607, 0.99680135212783216, 0.1831062464247688]
Function value: 1.3691246829648778
Iterations: 92
Function calls: 225
Gradient calls: 0
Hessian calls: 0
Warning: None
Optimised parameter values:
r2 (500.000 MHz): 4.981008221075363
r2 (800.000 MHz): 9.512828401615954
dw: 4.569093102302061
pA: 0.996801352127832
kex: 1831.062464247688013
Optimised parameters:
Parameter Value (:70) Value (:71)
R2 (500 MHz) 6.99337097857696 4.98100822107536
R2 (800 MHz) 9.45181288396244 9.51282840161595
pA 0.989748780813099 0.996801352127832
dw 5.64186351414623 4.56909310230206
kex 1724.8619889872 1831.06246424769
chi2 18.0897858148265 1.36912468296488
Traceback (most recent call last):
File "C:\WinPython27\relax\relax_disp\test_suite\system_tests\relax_disp.py", line 679, in test_hansen_cpmg_data_to_ns_cpmg_2site_star
self.assertAlmostEqual(spin70.r2[0], 6.99632787205716, 4)
AssertionError: 6.9933709785769587 != 6.99632787205716 within 4 places
----------------------------------------------------------------------
Ran 1 test in 15.216s
FAILED (failures=1)
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= Summary of the relax test suite =
===================================
Optional packages/modules
=========================
No tests skipped due to missing modules.
Synopsis
========
System/functional tests ................................................................. [ Failed ]
System test fail, test_hansen_cpmg_data_to_ns_cpmg_2site_star