Author: bugman
Date: Thu Oct 17 10:31:08 2013
New Revision: 21154
URL: http://svn.gna.org/viewcvs/relax?rev=21154&view=rev
Log:
Updated the Relax_disp.test_sprangers_data_to_mq_cr72 system test so it
passes.
The parameters found in the analysis located in the directory
test_suite/shared_data/dispersion/Sprangers_ClpP/mq_cr72_analysis_clustered
have been used as the
starting point.
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=21154&r1=21153&r2=21154&view=diff
==============================================================================
--- branches/relax_disp/test_suite/system_tests/relax_disp.py (original)
+++ branches/relax_disp/test_suite/system_tests/relax_disp.py Thu Oct 17
10:31:08 2013
@@ -1528,25 +1528,25 @@
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 = 0.864737982511210
+ spin135S.kex = 286.743720388766860
# 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 = [ 31.529250951747834, 38.638249554769878]
+ spin135S.dw = 0.586224611058921
+ spin135S.dwH = 0.000000337605456
+
+ spin135F.r2 = [ 42.635298355865039, 58.200580875711417]
+ spin135F.dw = 0.857710423308549
+ spin135F.dwH = 0.022554924428825
+
+ spin137S.r2 = [ 26.852049534997846, 32.856936362980065]
+ spin137S.dw = 0.712087594614247
+ spin137S.dwH = 0.122253576682791
+
+ spin137F.r2 = [ 46.014039109842983, 57.798402024518595]
+ spin137F.dw = 0.980787017888634
+ spin137F.dwH = 0.000011599527196
# 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)
@@ -1561,42 +1561,58 @@
print("%-20s %20.15g %20.15g %20.15g %20.15g" % ("dwH",
spin135S.dwH, spin135F.dwH, spin137S.dwH, spin137F.dwH))
print("%-20s %20.15g %20.15g %20.15g %20.15g" % ("kex",
spin135S.kex, spin135F.kex, spin137S.kex, spin137F.kex))
print("%-20s %20.15g %20.15g %20.15g %20.15g\n" % ("chi2",
spin135S.chi2, spin135F.chi2, spin137S.chi2, spin137F.chi2))
+ print("\n # Set the cluster specific parameters (only for the
first spin).")
+ print(" spin135S.pA = %s" % spin135S.pA)
+ print(" spin135S.kex = %s" % spin135S.kex)
+ print("\n # Set the initial parameter values.")
+ print(" spin135S.r2 = [%s, %s]" % (spin135S.r2[0],
spin135S.r2[1]))
+ print(" spin135S.dw = %s" % spin135S.dw)
+ print(" spin135S.dwH = %s" % spin135S.dwH)
+ print("\n spin135F.r2 = [%s, %s]" % (spin135F.r2[0],
spin135F.r2[1]))
+ print(" spin135F.dw = %s" % spin135F.dw)
+ print(" spin135F.dwH = %s" % spin135F.dwH)
+ print("\n spin137S.r2 = [%s, %s]" % (spin137S.r2[0],
spin137S.r2[1]))
+ print(" spin137S.dw = %s" % spin137S.dw)
+ print(" spin137S.dwH = %s" % spin137S.dwH)
+ print("\n spin137F.r2 = [%s, %s]" % (spin137F.r2[0],
spin137F.r2[1]))
+ print(" spin137F.dw = %s" % spin137F.dw)
+ print(" spin137F.dwH = %s" % spin137F.dwH)
# 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], 31.5292509517478, 4)
+ self.assertAlmostEqual(spin135S.r2[1], 38.6382495547699, 4)
+ self.assertAlmostEqual(spin135S.pA, 0.86473798251121, 4)
+ self.assertAlmostEqual(spin135S.dw, 0.586224611058921, 4)
+ self.assertAlmostEqual(spin135S.dwH, 3.544857288e-07, 4)
+ self.assertAlmostEqual(spin135S.kex, 286.743720388767, 4)
+ self.assertAlmostEqual(spin135S.chi2, 15.2088757872867, 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], 42.635298355865, 4)
+ self.assertAlmostEqual(spin135F.r2[1], 58.2005808757114, 4)
+ self.assertAlmostEqual(spin135F.pA, 0.86473798251121, 4)
+ self.assertAlmostEqual(spin135F.dw, 0.857710423308549, 4)
+ self.assertAlmostEqual(spin135F.dwH, 0.022554924428825, 4)
+ self.assertAlmostEqual(spin135F.kex, 286.743720388767, 4)
+ self.assertAlmostEqual(spin135F.chi2, 15.2088757872867, 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], 26.8520495349978, 4)
+ self.assertAlmostEqual(spin137S.r2[1], 32.8569363629801, 4)
+ self.assertAlmostEqual(spin137S.pA, 0.86473798251121, 4)
+ self.assertAlmostEqual(spin137S.dw, 0.712087594614247, 4)
+ self.assertAlmostEqual(spin137S.dwH, 0.122253576682791, 4)
+ self.assertAlmostEqual(spin137S.kex, 286.743720388767, 4)
+ self.assertAlmostEqual(spin137S.chi2, 15.2088757872867, 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], 46.014039109843, 4)
+ self.assertAlmostEqual(spin137F.r2[1], 57.7984020245186, 4)
+ self.assertAlmostEqual(spin137F.pA, 0.86473798251121, 4)
+ self.assertAlmostEqual(spin137F.dw, 0.980787017888634, 4)
+ self.assertAlmostEqual(spin137F.dwH, 1.1599527196e-05, 4)
+ self.assertAlmostEqual(spin137F.kex, 286.743720388767, 4)
+ self.assertAlmostEqual(spin137F.chi2, 15.2088757872867, 4)
def test_sprangers_data_to_mq_ns_cpmg_2site(self, model=None):
r21154 - /branches/relax_disp/test_suite/system_tests/relax_disp.py