Author: bugman
Date: Fri Oct 18 12:20:12 2013
New Revision: 21170
URL: http://svn.gna.org/viewcvs/relax?rev=21170&view=rev
Log:
Updated the Relax_disp.test_sprangers_data_to_mq_ns_cpmg_2site system test to
allow it to pass.
Modified:
branches/relax_disp/test_suite/system_tests/relax_disp.py
Modified: branches/relax_disp/test_suite/system_tests/relax_disp.py
URL:
http://svn.gna.org/viewcvs/relax/branches/relax_disp/test_suite/system_tests/relax_disp.py?rev=21170&r1=21169&r2=21170&view=diff
==============================================================================
--- branches/relax_disp/test_suite/system_tests/relax_disp.py (original)
+++ branches/relax_disp/test_suite/system_tests/relax_disp.py Fri Oct 18
12:20:12 2013
@@ -1652,28 +1652,28 @@
spin137F = cdp.mol[0].res[1].spin[1]
# Set the cluster specific parameters (only for the first spin).
- spin135S.pA = 0.500311298403094
- spin135S.kex = 59.5551680542025
+ spin135S.pA = 0.847378444499757
+ spin135S.kex = 264.055604934724329
# Set the initial parameter values.
- spin135S.r2 = [ 2.89494989792968, 12.6694205621436]
- spin135S.dw = 1.47777783753308
- spin135S.dwH = 1.0880818550171
-
- spin135F.r2 = [ 41.907752972063, 58.1518607839796]
- spin135F.dw = 0.419799242782033
- spin135F.dwH = 1.27742823131436
-
- spin137S.r2 = [ 0.0736711146623223, 13.8168225329927]
- spin137S.dw = 2.4030348485243
- spin137S.dwH = 0.00271978588774347
-
- spin137F.r2 = [ 45.2885284912096, 57.8347181561312]
- spin137F.dw = 1.5929498838754
- spin137F.dwH = 0.00605967407110987
+ spin135S.r2 = [ 30.315119723745390, 37.411874745645299]
+ spin135S.dw = 0.585574008745351
+ spin135S.dwH = 0.000000000000002
+
+ spin135F.r2 = [ 41.440843383778287, 56.989726795397893]
+ spin135F.dw = 0.856699277665748
+ spin135F.dwH = 0.000000000582587
+
+ spin137S.r2 = [ 23.051695938570266, 28.352806483953824]
+ spin137S.dw = 0.772904450844973
+ spin137S.dwH = 0.183351478512970
+
+ spin137F.r2 = [ 44.702032074210429, 56.453146052685319]
+ spin137F.dw = 0.984568590342831
+ spin137F.dwH = 0.000000001993458
# Low precision optimisation.
- self.interpreter.minimise(min_algor='simplex', line_search=None,
hessian_mod=None, hessian_type=None, func_tol=1e-05, grad_tol=None,
max_iter=100, constraints=True, scaling=True, verbosity=1)
+ self.interpreter.minimise(min_algor='simplex', line_search=None,
hessian_mod=None, hessian_type=None, func_tol=1e-5, grad_tol=None,
max_iter=100, constraints=True, scaling=True, verbosity=1)
# Printout.
print("\n\nOptimised parameters:\n")
@@ -1687,40 +1687,40 @@
print("%-20s %20.15g %20.15g %20.15g %20.15g\n" % ("chi2",
spin135S.chi2, spin135F.chi2, spin137S.chi2, spin137F.chi2))
# Checks for residue :135S.
- self.assertAlmostEqual(spin135S.r2[0], 2.89494989792968, 4)
- self.assertAlmostEqual(spin135S.r2[1], 12.6694205621436, 4)
- self.assertAlmostEqual(spin135S.pA, 0.500311298403094, 4)
- self.assertAlmostEqual(spin135S.dw, 1.47777783753308, 4)
- self.assertAlmostEqual(spin135S.dwH, 1.0880818550171, 4)
- self.assertAlmostEqual(spin135S.kex, 59.5551680542025, 4)
- self.assertAlmostEqual(spin135S.chi2, 347.259150126813, 4)
+ self.assertAlmostEqual(spin135S.r2[0], 30.3151197237454, 4)
+ self.assertAlmostEqual(spin135S.r2[1], 37.4118747456453, 4)
+ self.assertAlmostEqual(spin135S.pA, 0.847378444499757, 4)
+ self.assertAlmostEqual(spin135S.dw, 0.585574008745351, 4)
+ self.assertAlmostEqual(spin135S.dwH, 2e-15, 4)
+ self.assertAlmostEqual(spin135S.kex, 264.055604934724, 4)
+ self.assertAlmostEqual(spin135S.chi2, 13.859423588071, 4)
# Checks for residue :135F.
- self.assertAlmostEqual(spin135F.r2[0], 41.907752972063, 4)
- self.assertAlmostEqual(spin135F.r2[1], 58.1518607839796, 4)
- self.assertAlmostEqual(spin135F.pA, 0.500311298403094, 4)
- self.assertAlmostEqual(spin135F.dw, 0.419799242782033, 4)
- self.assertAlmostEqual(spin135F.dwH, 1.27742823131436, 4)
- self.assertAlmostEqual(spin135F.kex, 59.5551680542025, 4)
- self.assertAlmostEqual(spin135F.chi2, 347.259150126813, 4)
+ self.assertAlmostEqual(spin135F.r2[0], 41.4408433837783, 4)
+ self.assertAlmostEqual(spin135F.r2[1], 56.9897267953979, 4)
+ self.assertAlmostEqual(spin135F.pA, 0.847378444499757, 4)
+ self.assertAlmostEqual(spin135F.dw, 0.856699277665748, 4)
+ self.assertAlmostEqual(spin135F.dwH, 5.82587e-10, 4)
+ self.assertAlmostEqual(spin135F.kex, 264.055604934724, 4)
+ self.assertAlmostEqual(spin135F.chi2, 13.859423588071, 4)
# Checks for residue :137S.
- self.assertAlmostEqual(spin137S.r2[0], 0.0736711146623223, 4)
- self.assertAlmostEqual(spin137S.r2[1], 13.8168225329927, 4)
- self.assertAlmostEqual(spin137S.pA, 0.500311298403094, 4)
- self.assertAlmostEqual(spin137S.dw, 2.4030348485243, 4)
- self.assertAlmostEqual(spin137S.dwH, 0.00285577518213064, 4)
- self.assertAlmostEqual(spin137S.kex, 59.5551680542025, 4)
- self.assertAlmostEqual(spin137S.chi2, 347.259150126813, 4)
+ self.assertAlmostEqual(spin137S.r2[0], 23.0516959385703, 4)
+ self.assertAlmostEqual(spin137S.r2[1], 28.3528064839538, 4)
+ self.assertAlmostEqual(spin137S.pA, 0.847378444499757, 4)
+ self.assertAlmostEqual(spin137S.dw, 0.772904450844973, 4)
+ self.assertAlmostEqual(spin137S.dwH, 0.18335147851297, 4)
+ self.assertAlmostEqual(spin137S.kex, 264.055604934724, 4)
+ self.assertAlmostEqual(spin137S.chi2, 13.859423588071, 4)
# Checks for residue :137F.
- self.assertAlmostEqual(spin137F.r2[0], 45.2885284912096, 4)
- self.assertAlmostEqual(spin137F.r2[1], 57.8347181561312, 4)
- self.assertAlmostEqual(spin137F.pA, 0.500311298403094, 4)
- self.assertAlmostEqual(spin137F.dw, 1.5929498838754, 4)
- self.assertAlmostEqual(spin137F.dwH, 0.00605967407110987, 4)
- self.assertAlmostEqual(spin137F.kex, 59.5551680542025, 4)
- self.assertAlmostEqual(spin137F.chi2, 347.259150126813, 4)
+ self.assertAlmostEqual(spin137F.r2[0], 44.7020320742104, 4)
+ self.assertAlmostEqual(spin137F.r2[1], 56.4531460526853, 4)
+ self.assertAlmostEqual(spin137F.pA, 0.847378444499757, 4)
+ self.assertAlmostEqual(spin137F.dw, 0.984568590342831, 4)
+ self.assertAlmostEqual(spin137F.dwH, 2.0931309e-09, 4)
+ self.assertAlmostEqual(spin137F.kex, 264.055604934724, 4)
+ self.assertAlmostEqual(spin137F.chi2, 13.859423588071, 4)
def test_tp02_data_to_ns_r1rho_2site(self, model=None):
r21170 - /branches/relax_disp/test_suite/system_tests/relax_disp.py