Author: bugman
Date: Fri Nov 29 12:15:36 2013
New Revision: 21716
URL: http://svn.gna.org/viewcvs/relax?rev=21716&view=rev
Log:
Expansion and fixes for the
Relax_disp.test_hansen_cpmg_data_missing_auto_analysis system test.
The parameters for spin :4 are now being checked, and all the checks updated
for the changed data.
The parameter values are slightly different as data is now missing and
because only 3 spins are used
for the error analysis whereas in all other Hansen CPMG data sets the more
accurate errors are from
all spins.
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=21716&r1=21715&r2=21716&view=diff
==============================================================================
--- trunk/test_suite/system_tests/relax_disp.py (original)
+++ trunk/test_suite/system_tests/relax_disp.py Fri Nov 29 12:15:36 2013
@@ -776,44 +776,53 @@
# The 'No Rex' model checks.
self.interpreter.pipe.switch(pipe_name='No Rex')
+ spin4 = return_spin(":4")
spin70 = return_spin(":70")
spin71 = return_spin(":71")
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\n" % ("chi2", spin70.chi2, spin71.chi2))
- self.assertAlmostEqual(spin70.r2[r20_key1], 10.5340593984683, 3)
- self.assertAlmostEqual(spin70.r2[r20_key2], 16.1112170102734, 3)
- self.assertAlmostEqual(spin70.chi2, 8973.84810025761, 3)
- self.assertAlmostEqual(spin71.r2[r20_key1], 5.83139953954648, 3)
- self.assertAlmostEqual(spin71.r2[r20_key2], 8.90856319376098, 3)
- self.assertAlmostEqual(spin71.chi2, 3908.00127830003, 3)
+ print("%-20s %-20s %-20s %-20s" % ("Parameter", "Value (:4)", "Value
(:70)", "Value (:71)"))
+ print("%-20s %20.15g %20.15g %20.15g" % ("R2 (500 MHz)",
spin4.r2[r20_key1], spin70.r2[r20_key1], spin71.r2[r20_key1]))
+ print("%-20s %20.15g %20.15g %20.15g" % ("R2 (800 MHz)",
spin4.r2[r20_key2], spin70.r2[r20_key2], spin71.r2[r20_key2]))
+ print("%-20s %20.15g %20.15g %20.15g\n" % ("chi2", spin4.chi2,
spin70.chi2, spin71.chi2))
+ self.assertAlmostEqual(spin4.r2[r20_key1], 1.60463084515171, 3)
+ self.assertAlmostEqual(spin4.r2[r20_key2], 1.63220784651911, 3)
+ self.assertAlmostEqual(spin4.chi2, 29.2929926382771, 3)
+ self.assertAlmostEqual(spin70.r2[r20_key1], 10.534285641325, 3)
+ self.assertAlmostEqual(spin70.r2[r20_key2], 16.1112794857068, 3)
+ self.assertAlmostEqual(spin70.chi2, 9634.52343363306, 3)
+ self.assertAlmostEqual(spin71.r2[r20_key1], 5.83136858890037, 3)
+ self.assertAlmostEqual(spin71.chi2, 127.636629246204, 3)
# The 'CR72' model checks.
self.interpreter.pipe.switch(pipe_name='CR72')
+ spin4 = return_spin(":4")
spin70 = return_spin(":70")
spin71 = return_spin(":71")
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" % ("pA", spin70.pA, spin71.pA))
- print("%-20s %20.15g %20.15g" % ("dw", spin70.dw, spin71.dw))
- print("%-20s %20.15g %20.15g" % ("kex", spin70.kex, spin71.kex))
- print("%-20s %20.15g %20.15g\n" % ("chi2", spin70.chi2, spin71.chi2))
- self.assertAlmostEqual(spin70.r2[r20_key1], 6.97233943292193, 3)
- self.assertAlmostEqual(spin70.r2[r20_key2], 9.409506394526, 3)
- self.assertAlmostEqual(spin70.pA, 0.989856804525044, 3)
- self.assertAlmostEqual(spin70.dw, 5.60889078920945, 3)
- self.assertAlmostEqual(spin70.kex/10000, 1753.01607073019/10000, 3)
- self.assertAlmostEqual(spin70.chi2, 53.8382158551706, 3)
- self.assertAlmostEqual(spin71.r2[r20_key1], 5.003171547206, 3)
- self.assertAlmostEqual(spin71.r2[r20_key2], 6.90210797727492, 3)
- self.assertAlmostEqual(spin71.pA, 0.985922406455826, 3)
- self.assertAlmostEqual(spin71.dw, 2.00500965892672, 3)
- self.assertAlmostEqual(spin71.kex/10000, 2481.10839579617/10000, 3)
- self.assertAlmostEqual(spin71.chi2, 15.6595374286822, 3)
+ print("%-20s %-20s %-20s %-20s" % ("Parameter", "Value (:4)", "Value
(:70)", "Value (:71)"))
+ print("%-20s %20.15g %20.15g %20.15g" % ("R2 (500 MHz)",
spin4.r2[r20_key1], spin70.r2[r20_key1], spin71.r2[r20_key1]))
+ print("%-20s %20.15g %20.15g %20.15g" % ("R2 (800 MHz)",
spin4.r2[r20_key2], spin70.r2[r20_key2], spin71.r2[r20_key2]))
+ print("%-20s %20.15g %20.15g %20.15g" % ("pA", spin4.pA, spin70.pA,
spin71.pA))
+ print("%-20s %20.15g %20.15g %20.15g" % ("dw", spin4.dw, spin70.dw,
spin71.dw))
+ print("%-20s %20.15g %20.15g %20.15g" % ("kex", spin4.kex,
spin70.kex, spin71.kex))
+ print("%-20s %20.15g %20.15g %20.15g\n" % ("chi2", spin4.chi2,
spin70.chi2, spin71.chi2))
+ self.assertAlmostEqual(spin4.r2[r20_key1], 1.57151065615839, 3)
+ self.assertAlmostEqual(spin4.r2[r20_key2], 1.58059682984398, 3)
+ self.assertAlmostEqual(spin4.pA, 0.500019733844535, 3)
+ self.assertAlmostEqual(spin4.dw, 6.57514296850066, 3)
+ self.assertAlmostEqual(spin4.kex/10000, 0.209808727621065/10000, 3)
+ self.assertAlmostEqual(spin4.chi2, 19.2950428365527, 3)
+ self.assertAlmostEqual(spin70.r2[r20_key1], 6.97326447937972, 3)
+ self.assertAlmostEqual(spin70.r2[r20_key2], 9.3417810084784, 3)
+ self.assertAlmostEqual(spin70.pA, 0.98993823805518, 3)
+ self.assertAlmostEqual(spin70.dw, 5.5907147782533, 3)
+ self.assertAlmostEqual(spin70.kex/10000, 1828.31716745568/10000, 3)
+ self.assertAlmostEqual(spin70.chi2, 55.2887487843661, 3)
+ self.assertAlmostEqual(spin71.r2[r20_key1], 4.92979173044978, 3)
+ self.assertAlmostEqual(spin71.pA, 0.528883026272818, 3)
+ self.assertAlmostEqual(spin71.dw, 0.488914314879541, 3)
+ self.assertAlmostEqual(spin71.kex/10000, 2568.1215115528/10000, 3)
+ self.assertAlmostEqual(spin71.chi2, 4.01287787463568, 3)
def test_hansen_cpmg_data_to_cr72(self):
r21716 - /trunk/test_suite/system_tests/relax_disp.py