Author: bugman
Date: Fri Nov 22 17:33:35 2013
New Revision: 21609
URL: http://svn.gna.org/viewcvs/relax?rev=21609&view=rev
Log:
Updated the Relax_disp.test_sprangers_data_to_mq_cr72 system test to pass.
The 'MQ CR72' model is now much more accurate due to a number of recent bug
fixes.
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=21609&r1=21608&r2=21609&view=diff
==============================================================================
--- branches/relax_disp/test_suite/system_tests/relax_disp.py (original)
+++ branches/relax_disp/test_suite/system_tests/relax_disp.py Fri Nov 22
17:33:35 2013
@@ -2616,33 +2616,33 @@
spin137S = cdp.mol[0].res[1].spin[0]
spin137F = cdp.mol[0].res[1].spin[1]
- # Set the cluster specific parameters (only for the first spin).
- spin135S.pA = 0.864737982511210
- spin135S.kex = 286.743720388766860
-
# The R20 keys.
r20_key1 = generate_r20_key(exp_type=EXP_TYPE_CPMG_MQ, frq=600e6)
r20_key2 = generate_r20_key(exp_type=EXP_TYPE_CPMG_MQ, frq=800e6)
+ # Set the cluster specific parameters (only for the first spin).
+ spin135S.pA = 0.836591763632
+ spin135S.kex = 241.806525261
+
# Set the initial parameter values.
- spin135S.r2 = {r20_key1: 31.529250951747834, r20_key2:
38.638249554769878}
- spin135S.dw = 0.586224611058921
- spin135S.dwH = 0.000000337605456
-
- spin135F.r2 = {r20_key1: 42.635298355865039, r20_key2:
58.200580875711417}
- spin135F.dw = 0.857710423308549
- spin135F.dwH = 0.022554924428825
-
- spin137S.r2 = {r20_key1: 26.852049534997846, r20_key2:
32.856936362980065}
- spin137S.dw = 0.712087594614247
- spin137S.dwH = 0.122253576682791
-
- spin137F.r2 = {r20_key1: 46.014039109842983, r20_key2:
57.798402024518595}
- spin137F.dw = 0.980787017888634
- spin137F.dwH = 0.000011599527196
+ spin135S.r2 = {r20_key1: 28.2493431552, r20_key2: 31.7517334715}
+ spin135S.dw = 0.583003118785
+ spin135S.dwH = 0.0361441944301
+
+ spin135F.r2 = {r20_key1: 42.7201839991, r20_key2: 57.3178617389}
+ spin135F.dw = 0.805849745104
+ spin135F.dwH = 0.0215791945715
+
+ spin137S.r2 = {r20_key1: 26.0134115256, r20_key2: 30.575806934}
+ spin137S.dw = 0.688107568372
+ spin137S.dwH = 0.0344463604043
+
+ spin137F.r2 = {r20_key1: 46.6969397337, r20_key2: 58.602384101}
+ spin137F.dw = 0.94978299907
+ spin137F.dwH = 1.4818877939e-07
# 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', func_tol=1e-10,
max_iter=1000)
# Printout.
print("\n\nOptimised parameters:\n")
@@ -2672,40 +2672,40 @@
print(" spin137F.dwH = %s" % spin137F.dwH)
# Checks for residue :135S.
- self.assertAlmostEqual(spin135S.r2[r20_key1], 31.5292509517478, 4)
- self.assertAlmostEqual(spin135S.r2[r20_key2], 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)
+ self.assertAlmostEqual(spin135S.r2[r20_key1], 28.2499549832749, 4)
+ self.assertAlmostEqual(spin135S.r2[r20_key2], 31.7529931145939, 4)
+ self.assertAlmostEqual(spin135S.pA, 0.836602053942836, 4)
+ self.assertAlmostEqual(spin135S.dw, 0.582996164517237, 4)
+ self.assertAlmostEqual(spin135S.dwH, 0.0361431023785737, 4)
+ self.assertAlmostEqual(spin135S.kex, 241.827943268269, 4)
+ self.assertAlmostEqual(spin135S.chi2, 12.4224061774664, 4)
# Checks for residue :135F.
- self.assertAlmostEqual(spin135F.r2[r20_key1], 42.635298355865, 4)
- self.assertAlmostEqual(spin135F.r2[r20_key2], 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)
+ self.assertAlmostEqual(spin135F.r2[r20_key1], 42.7201353164699, 4)
+ self.assertAlmostEqual(spin135F.r2[r20_key2], 57.3182694767754, 4)
+ self.assertAlmostEqual(spin135F.pA, 0.836602053942836, 4)
+ self.assertAlmostEqual(spin135F.dw, 0.805844579818815, 4)
+ self.assertAlmostEqual(spin135F.dwH, 0.0215772589360951, 4)
+ self.assertAlmostEqual(spin135F.kex, 241.827943268269, 4)
+ self.assertAlmostEqual(spin135F.chi2, 12.4224061774664, 4)
# Checks for residue :137S.
- self.assertAlmostEqual(spin137S.r2[r20_key1], 26.8520495349978, 4)
- self.assertAlmostEqual(spin137S.r2[r20_key2], 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)
+ self.assertAlmostEqual(spin137S.r2[r20_key1], 26.0130900829802, 4)
+ self.assertAlmostEqual(spin137S.r2[r20_key2], 30.5756150883564, 4)
+ self.assertAlmostEqual(spin137S.pA, 0.836602053942836, 4)
+ self.assertAlmostEqual(spin137S.dw, 0.688110098029141, 4)
+ self.assertAlmostEqual(spin137S.dwH, 0.0344479518787365, 4)
+ self.assertAlmostEqual(spin137S.kex, 241.827943268269, 4)
+ self.assertAlmostEqual(spin137S.chi2, 12.4224061774664, 4)
# Checks for residue :137F.
- self.assertAlmostEqual(spin137F.r2[r20_key1], 46.014039109843, 4)
- self.assertAlmostEqual(spin137F.r2[r20_key2], 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)
+ self.assertAlmostEqual(spin137F.r2[r20_key1], 46.6966999976701, 4)
+ self.assertAlmostEqual(spin137F.r2[r20_key2], 58.6021572404496, 4)
+ self.assertAlmostEqual(spin137F.pA, 0.836602053942836, 4)
+ self.assertAlmostEqual(spin137F.dw, 0.949766944294449, 4)
+ self.assertAlmostEqual(spin137F.dwH, 1.60128740101484e-07, 4)
+ self.assertAlmostEqual(spin137F.kex, 241.827943268269, 4)
+ self.assertAlmostEqual(spin137F.chi2, 12.4224061774664, 4)
def test_sprangers_data_to_mmq_2site(self, model=None):
r21609 - /branches/relax_disp/test_suite/system_tests/relax_disp.py