Author: bugman
Date: Sun Nov 24 13:37:12 2013
New Revision: 21617
URL: http://svn.gna.org/viewcvs/relax?rev=21617&view=rev
Log:
Updates for the dispersion auto-analysis system tests using Flemming Hansen's
data.
The grid search increments have been increased by one to make sure the
solution is always found.
Modified:
branches/relax_disp/test_suite/system_tests/relax_disp.py
branches/relax_disp/test_suite/system_tests/scripts/relax_disp/hansen_data.py
branches/relax_disp/test_suite/system_tests/scripts/relax_disp/hansen_r2eff_data.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=21617&r1=21616&r2=21617&view=diff
==============================================================================
--- branches/relax_disp/test_suite/system_tests/relax_disp.py (original)
+++ branches/relax_disp/test_suite/system_tests/relax_disp.py Sun Nov 24
13:37:12 2013
@@ -519,11 +519,12 @@
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], 10.5342302498099, 4)
- self.assertAlmostEqual(spin70.r2[r20_key2], 16.1112364696603, 4)
- self.assertAlmostEqual(spin70.chi2, 8973.84809809869, 4)
- self.assertAlmostEqual(spin71.r2[r20_key1], 5.83139245047696, 4)
- self.assertAlmostEqual(spin71.chi2, 3908.00127775015, 4)
+ 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)
# The 'LM63' model checks.
self.interpreter.pipe.switch(pipe_name='LM63')
@@ -536,17 +537,18 @@
print("%-20s %20.15g %20.15g" % ("phi_ex", spin70.phi_ex,
spin71.phi_ex))
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], 6.74376061092056, 4)
- self.assertAlmostEqual(spin70.r2[r20_key2], 6.57436567015874, 4)
- self.assertAlmostEqual(spin70.phi_ex, 0.312720290823582, 4)
- self.assertAlmostEqual(spin70.kex/10000, 4723.01373279974/10000, 4)
- self.assertAlmostEqual(spin70.chi2, 363.534047015771, 4)
- self.assertAlmostEqual(spin71.r2[r20_key1], 5.0078087499832, 4)
- self.assertAlmostEqual(spin71.phi_ex, 0.0553771790108888, 4)
- self.assertAlmostEqual(spin71.kex/10000, 2781.64391401371/10000, 4)
- self.assertAlmostEqual(spin71.chi2, 17.0776426846929, 4)
-
- # The 'CR72' model checks. These models have not reached the minima
due to the low quality optimisation!
+ self.assertAlmostEqual(spin70.r2[r20_key1], 6.74326615264889, 3)
+ self.assertAlmostEqual(spin70.r2[r20_key2], 6.57331164382438, 3)
+ self.assertAlmostEqual(spin70.phi_ex, 0.312767653822936, 3)
+ self.assertAlmostEqual(spin70.kex/10000, 4723.44390412119/10000, 3)
+ self.assertAlmostEqual(spin70.chi2, 363.534049046805, 3)
+ self.assertAlmostEqual(spin71.r2[r20_key1], 5.00778024769786, 3)
+ self.assertAlmostEqual(spin71.r2[r20_key2], 6.83343630016037, 3)
+ self.assertAlmostEqual(spin71.phi_ex, 0.0553791362097596, 3)
+ self.assertAlmostEqual(spin71.kex/10000, 2781.67925957068/10000, 3)
+ self.assertAlmostEqual(spin71.chi2, 17.0776426190574, 3)
+
+ # The 'CR72' model checks.
self.interpreter.pipe.switch(pipe_name='CR72')
spin70 = return_spin(":70")
spin71 = return_spin(":71")
@@ -558,18 +560,18 @@
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], 6.97231098558438, 4)
- self.assertAlmostEqual(spin70.r2[r20_key2], 9.40949167240224, 4)
- self.assertAlmostEqual(spin70.pA, 0.989856881109833, 4)
- self.assertAlmostEqual(spin70.dw, 5.60903520132766, 4)
- self.assertAlmostEqual(spin70.kex/10000, 1752.96048901822/10000, 4)
- self.assertAlmostEqual(spin70.chi2, 53.8382161775238, 4)
- self.assertAlmostEqual(spin71.r2[r20_key1], 5.90115065692451, 2)
- self.assertAlmostEqual(spin71.r2[r20_key2], 8.8711228286642, 2)
- self.assertAlmostEqual(spin71.pA, 0.52128026997105, 2)
- self.assertAlmostEqual(spin71.dw, 0.000250634783026154, 2)
- self.assertAlmostEqual(spin71.kex, 1.41670416420046e-05, 2)
- self.assertAlmostEqual(spin71.chi2, 3914.07175884826, 2)
+ 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, 2481.10839579617, 3)
+ self.assertAlmostEqual(spin71.chi2, 15.6595374286822, 3)
def test_hansen_cpmg_data_auto_analysis_numeric(self):
@@ -602,13 +604,14 @@
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], 10.5342302498099, 4)
- self.assertAlmostEqual(spin70.r2[r20_key2], 16.1112364696603, 4)
- self.assertAlmostEqual(spin70.chi2, 8973.84809809869, 4)
- self.assertAlmostEqual(spin71.r2[r20_key1], 5.83139245047696, 4)
- self.assertAlmostEqual(spin71.chi2, 3908.00127775015, 4)
-
- # The 'CR72' model checks. These models have not reached the minima
due to the low quality optimisation!
+ self.assertAlmostEqual(spin70.r2[r20_key1], 10.5340593984683, 3)
+ self.assertAlmostEqual(spin70.r2[r20_key2], 16.1112170102734, 3)
+ self.assertAlmostEqual(spin70.chi2/10000, 8973.84810025761/10000, 3)
+ self.assertAlmostEqual(spin71.r2[r20_key1], 5.83139953954648, 3)
+ self.assertAlmostEqual(spin71.r2[r20_key2], 8.90856319376098, 3)
+ self.assertAlmostEqual(spin71.chi2/10000, 3908.00127830003/10000, 3)
+
+ # The 'CR72' model checks.
self.interpreter.pipe.switch(pipe_name='CR72')
spin70 = return_spin(":70")
spin71 = return_spin(":71")
@@ -620,20 +623,20 @@
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], 6.97231098558438, 4)
- self.assertAlmostEqual(spin70.r2[r20_key2], 9.40949167240224, 4)
- self.assertAlmostEqual(spin70.pA, 0.989856881109833, 4)
- self.assertAlmostEqual(spin70.dw, 5.60903520132766, 4)
- self.assertAlmostEqual(spin70.kex/10000, 1752.96048901822/10000, 4)
- self.assertAlmostEqual(spin70.chi2, 53.8382161775238, 4)
- self.assertAlmostEqual(spin71.r2[r20_key1], 5.90115065692451, 2)
- self.assertAlmostEqual(spin71.r2[r20_key2], 8.8711228286642, 2)
- self.assertAlmostEqual(spin71.pA, 0.52128026997105, 2)
- self.assertAlmostEqual(spin71.dw, 0.000250634783026154, 2)
- self.assertAlmostEqual(spin71.kex, 1.41670416420046e-05, 2)
- self.assertAlmostEqual(spin71.chi2, 3914.07175884826, 2)
-
- # The 'NS CPMG 2-site expanded' model checks. These models have not
reached the minima due to the low quality optimisation!
+ 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)
+
+ # The 'NS CPMG 2-site expanded' model checks.
self.interpreter.pipe.switch(pipe_name='NS CPMG 2-site expanded')
spin70 = return_spin(":70")
spin71 = return_spin(":71")
@@ -645,24 +648,25 @@
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], 6.95795403349439, 4)
- self.assertAlmostEqual(spin70.r2[r20_key2], 9.39604008488758, 4)
- self.assertAlmostEqual(spin70.pA, 0.98970139808133, 4)
- self.assertAlmostEqual(spin70.dw, 5.67349284912365, 3)
- self.assertAlmostEqual(spin70.kex/10000, 1713.71593906632/10000, 4)
- self.assertAlmostEqual(spin70.chi2, 52.5106946212627, 4)
- #self.assertAlmostEqual(spin71.r2[r20_key1], 4.91137529958506, 2)
- #self.assertAlmostEqual(spin71.pA, 0.907789033045004, 2)
- #self.assertAlmostEqual(spin71.dw, 5.4874818123363, 2)
- #self.assertAlmostEqual(spin71.kex, 33.8903683174966, 2)
- #self.assertAlmostEqual(spin71.chi2, 286.766727384223, 2)
+ self.assertAlmostEqual(spin70.r2[r20_key1], 6.95812089063457, 3)
+ self.assertAlmostEqual(spin70.r2[r20_key2], 9.39651467124235, 3)
+ self.assertAlmostEqual(spin70.pA, 0.989700942551209, 3)
+ self.assertAlmostEqual(spin70.dw, 5.67324269421426, 3)
+ self.assertAlmostEqual(spin70.kex/10000, 1713.59762249271/10000, 3)
+ self.assertAlmostEqual(spin70.chi2, 52.5106889105996, 3)
+ self.assertAlmostEqual(spin71.r2[r20_key1], 4.99897355555516, 3)
+ self.assertAlmostEqual(spin71.r2[r20_key2], 6.89823239900183, 3)
+ self.assertAlmostEqual(spin71.pA, 0.986704447530285, 3)
+ self.assertAlmostEqual(spin71.dw, 2.09198758585969, 3)
+ self.assertAlmostEqual(spin71.kex/10000, 2438.29751770245/10000, 3)
+ self.assertAlmostEqual(spin71.chi2, 15.1644904768219, 3)
# The final data pipe checks.
self.interpreter.pipe.switch(pipe_name='final')
spin70 = return_spin(":70")
spin71 = return_spin(":71")
self.assertEqual(spin70.model, 'NS CPMG 2-site expanded')
- #self.assertEqual(spin71.model, 'NS CPMG 2-site expanded')
+ self.assertEqual(spin71.model, 'NS CPMG 2-site expanded')
def test_hansen_cpmg_data_auto_analysis_r2eff(self):
@@ -696,11 +700,12 @@
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], 10.5342302498099, 4)
- self.assertAlmostEqual(spin70.r2[r20_key2], 16.1112364696603, 4)
- self.assertAlmostEqual(spin70.chi2, 8973.84809809869, 4)
- self.assertAlmostEqual(spin71.r2[r20_key1], 5.83139245047696, 4)
- self.assertAlmostEqual(spin71.chi2, 3908.00127775015, 4)
+ 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)
# The 'LM63' model checks.
self.interpreter.pipe.switch(pipe_name='LM63')
@@ -713,17 +718,18 @@
print("%-20s %20.15g %20.15g" % ("phi_ex", spin70.phi_ex,
spin71.phi_ex))
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], 6.74376061092056, 4)
- self.assertAlmostEqual(spin70.r2[r20_key2], 6.57436567015874, 4)
- self.assertAlmostEqual(spin70.phi_ex, 0.312720290823582, 4)
- self.assertAlmostEqual(spin70.kex/10000, 4723.01373279974/10000, 4)
- self.assertAlmostEqual(spin70.chi2, 363.534047015771, 4)
- self.assertAlmostEqual(spin71.r2[r20_key1], 5.0078087499832, 4)
- self.assertAlmostEqual(spin71.phi_ex, 0.0553771790108888, 4)
- self.assertAlmostEqual(spin71.kex/10000, 2781.64391401371/10000, 4)
- self.assertAlmostEqual(spin71.chi2, 17.0776426846929, 4)
-
- # The 'CR72' model checks. These models have not reached the minima
due to the low quality optimisation!
+ self.assertAlmostEqual(spin70.r2[r20_key1], 6.74326615264889, 3)
+ self.assertAlmostEqual(spin70.r2[r20_key2], 6.57331164382438, 3)
+ self.assertAlmostEqual(spin70.phi_ex, 0.312767653822936, 3)
+ self.assertAlmostEqual(spin70.kex/10000, 4723.44390412119/10000, 3)
+ self.assertAlmostEqual(spin70.chi2, 363.534049046805, 3)
+ self.assertAlmostEqual(spin71.r2[r20_key1], 5.00778024769786, 3)
+ self.assertAlmostEqual(spin71.r2[r20_key2], 6.83343630016037, 3)
+ self.assertAlmostEqual(spin71.phi_ex, 0.0553791362097596, 3)
+ self.assertAlmostEqual(spin71.kex/10000, 2781.67925957068/10000, 3)
+ self.assertAlmostEqual(spin71.chi2, 17.0776426190574, 3)
+
+ # The 'CR72' model checks.
self.interpreter.pipe.switch(pipe_name='CR72')
spin70 = return_spin(":70")
spin71 = return_spin(":71")
@@ -735,18 +741,18 @@
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], 6.97231098558438, 4)
- self.assertAlmostEqual(spin70.r2[r20_key2], 9.40949167240224, 4)
- self.assertAlmostEqual(spin70.pA, 0.989856881109833, 4)
- self.assertAlmostEqual(spin70.dw, 5.60903520132766, 4)
- self.assertAlmostEqual(spin70.kex/10000, 1752.96048901822/10000, 4)
- self.assertAlmostEqual(spin70.chi2, 53.8382161775238, 4)
- self.assertAlmostEqual(spin71.r2[r20_key1], 5.90115065692451, 2)
- self.assertAlmostEqual(spin71.r2[r20_key2], 8.8711228286642, 2)
- self.assertAlmostEqual(spin71.pA, 0.52128026997105, 2)
- self.assertAlmostEqual(spin71.dw, 0.000250634783026154, 2)
- self.assertAlmostEqual(spin71.kex, 1.41670416420046e-05, 2)
- self.assertAlmostEqual(spin71.chi2, 3914.07175884826, 2)
+ 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], 5.00317154730225, 3)
+ self.assertAlmostEqual(spin71.r2[r20_key2], 6.90210797713541, 3)
+ self.assertAlmostEqual(spin71.pA, 0.985922406429147, 3)
+ self.assertAlmostEqual(spin71.dw, 2.00500965887772, 3)
+ self.assertAlmostEqual(spin71.kex/10000, 2481.10839579804/10000, 3)
+ self.assertAlmostEqual(spin71.chi2, 15.6595374288635, 3)
def test_hansen_cpmg_data_to_cr72(self):
Modified:
branches/relax_disp/test_suite/system_tests/scripts/relax_disp/hansen_data.py
URL:
http://svn.gna.org/viewcvs/relax/branches/relax_disp/test_suite/system_tests/scripts/relax_disp/hansen_data.py?rev=21617&r1=21616&r2=21617&view=diff
==============================================================================
---
branches/relax_disp/test_suite/system_tests/scripts/relax_disp/hansen_data.py
(original)
+++
branches/relax_disp/test_suite/system_tests/scripts/relax_disp/hansen_data.py
Sun Nov 24 13:37:12 2013
@@ -23,7 +23,7 @@
ds.numeric_only = False
# The grid search size (the number of increments per dimension).
-GRID_INC = 5
+GRID_INC = 6
# The number of Monte Carlo simulations to be used for error analysis at the
end of the analysis.
MC_NUM = 3
Modified:
branches/relax_disp/test_suite/system_tests/scripts/relax_disp/hansen_r2eff_data.py
URL:
http://svn.gna.org/viewcvs/relax/branches/relax_disp/test_suite/system_tests/scripts/relax_disp/hansen_r2eff_data.py?rev=21617&r1=21616&r2=21617&view=diff
==============================================================================
---
branches/relax_disp/test_suite/system_tests/scripts/relax_disp/hansen_r2eff_data.py
(original)
+++
branches/relax_disp/test_suite/system_tests/scripts/relax_disp/hansen_r2eff_data.py
Sun Nov 24 13:37:12 2013
@@ -26,7 +26,7 @@
ds.numeric_only = False
# The grid search size (the number of increments per dimension).
-GRID_INC = 5
+GRID_INC = 6
# The number of Monte Carlo simulations to be used for error analysis at the
end of the analysis.
MC_NUM = 3
r21617 - in /branches/relax_disp/test_suite/system_tests: ./ scripts/relax_disp/