Author: bugman
Date: Fri May 23 10:10:46 2014
New Revision: 23369
URL: http://svn.gna.org/viewcvs/relax?rev=23369&view=rev
Log:
Fixes for 3 dispersion system tests for the change in default parameter
values.
The default values are used in the auto-analysis in the test suite to avoid
the grid search. The
changed values affected the optimisation of two spins from Flemming Hansen's
data located at
test_suite/shared_data/dispersion/Hansen/, residue 4 used as an example of no
exchange and residue
70 used as an example where data is only available at one field. The system
test
Relax_disp.test_set_grid_r20_from_min_r2eff_cpmg was also modified as it was
directly checking these
default values.
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=23369&r1=23368&r2=23369&view=diff
==============================================================================
--- trunk/test_suite/system_tests/relax_disp.py (original)
+++ trunk/test_suite/system_tests/relax_disp.py Fri May 23 10:10:46 2014
@@ -1887,18 +1887,18 @@
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], 6.95820070286795, 3)
- self.assertAlmostEqual(spin70.r2[r20_key2], 9.39657836325177, 3)
- self.assertAlmostEqual(spin70.pA, 0.989701009272583, 3)
- self.assertAlmostEqual(spin70.dw, 5.67326272877785, 3)
- self.assertAlmostEqual(spin70.kex/10000, 1713.54848022381/10000, 3)
- self.assertAlmostEqual(spin70.chi2, 52.5106852884892, 3)
- self.assertAlmostEqual(spin71.r2[r20_key1], 4.99887619838854, 3)
- self.assertAlmostEqual(spin71.r2[r20_key2], 6.89817579107423, 3)
- self.assertAlmostEqual(spin71.pA, 0.986695947044873, 3)
- self.assertAlmostEqual(spin71.dw, 2.09130944488215, 3)
- self.assertAlmostEqual(spin71.kex/10000, 2438.42961328059/10000, 3)
- self.assertAlmostEqual(spin71.chi2, 15.1644963157243, 3)
+ self.assertAlmostEqual(spin70.r2[r20_key1], 6.95815351460902, 3)
+ self.assertAlmostEqual(spin70.r2[r20_key2], 9.39649535771294, 3)
+ self.assertAlmostEqual(spin70.pA, 0.989701014493195, 3)
+ self.assertAlmostEqual(spin70.dw, 5.67314464776128, 3)
+ self.assertAlmostEqual(spin70.kex/10000, 1713.65380495429/10000, 3)
+ self.assertAlmostEqual(spin70.chi2, 52.5106880917473, 3)
+ self.assertAlmostEqual(spin71.r2[r20_key1], 4.99889337382435, 3)
+ self.assertAlmostEqual(spin71.r2[r20_key2], 6.89822887466673, 3)
+ self.assertAlmostEqual(spin71.pA, 0.986709050819695, 3)
+ self.assertAlmostEqual(spin71.dw, 2.09238266766502, 3)
+ self.assertAlmostEqual(spin71.kex/10000, 2438.27019901422/10000, 3)
+ self.assertAlmostEqual(spin71.chi2, 15.1644906963987, 3)
# The final data pipe checks.
self.interpreter.pipe.switch(pipe_name='final - relax_disp')
@@ -2048,23 +2048,23 @@
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], 1.58622828626709, 2)
- self.assertAlmostEqual(spin4.r2[r20_key2], 1.58592122315687, 3)
- self.assertAlmostEqual(spin4.pA, 0.51276361588332, 3)
- self.assertAlmostEqual(spin4.dw, 0.0677279657953332, 3)
- self.assertAlmostEqual(spin4.kex/10000, 2448.82586714642/10000, 3)
- self.assertAlmostEqual(spin4.chi2, 20.4855900585583, 3)
- self.assertAlmostEqual(spin70.r2[r20_key1], 6.97252087724882, 3)
- self.assertAlmostEqual(spin70.r2[r20_key2], 9.40960089079409, 3)
- self.assertAlmostEqual(spin70.pA, 0.989857038532724, 3)
- self.assertAlmostEqual(spin70.dw, 5.60897947735102, 3)
- self.assertAlmostEqual(spin70.kex/10000, 1752.98845226051/10000, 3)
- self.assertAlmostEqual(spin70.chi2, 53.8382162820491, 3)
- self.assertAlmostEqual(spin71.r2[r20_key1], 4.98111206240747, 3)
- self.assertAlmostEqual(spin71.pA, 0.996607989009612, 3)
- self.assertAlmostEqual(spin71.dw, 4.34436483888832, 3)
- self.assertAlmostEqual(spin71.kex/10000, 1936.74679136572/10000, 3)
- self.assertAlmostEqual(spin71.chi2, 5.5170374277749, 3)
+ self.assertAlmostEqual(spin4.r2[r20_key1], 1.60462456409508, 2)
+ self.assertAlmostEqual(spin4.r2[r20_key2], 1.63221781206148, 3)
+ self.assertAlmostEqual(spin4.pA, 0.899911303159742, 3)
+ self.assertAlmostEqual(spin4.dw, 0.000048303116437, 3)
+ self.assertAlmostEqual(spin4.kex/10000, 0.0796851577904277/10000, 3)
+ self.assertAlmostEqual(spin4.chi2, 26.7356693257612, 3)
+ self.assertAlmostEqual(spin70.r2[r20_key1], 6.97235130701478, 3)
+ self.assertAlmostEqual(spin70.r2[r20_key2], 9.40988386796136, 3)
+ self.assertAlmostEqual(spin70.pA, 0.989856745034836, 3)
+ self.assertAlmostEqual(spin70.dw, 5.60878828496508, 3)
+ self.assertAlmostEqual(spin70.kex/10000, 1752.93345983946/10000, 3)
+ self.assertAlmostEqual(spin70.chi2, 53.8382172686916, 3)
+ self.assertAlmostEqual(spin71.r2[r20_key1], 4.98111647969012, 3)
+ self.assertAlmostEqual(spin71.pA, 0.996608013844177, 3)
+ self.assertAlmostEqual(spin71.dw, 4.34425685338434, 3)
+ self.assertAlmostEqual(spin71.kex/10000, 1937.21776309767/10000, 3)
+ self.assertAlmostEqual(spin71.chi2, 5.51703749012473, 3)
def test_hansen_cpmg_data_to_cr72(self):
@@ -4529,9 +4529,9 @@
# Testing the r2 values.
self.assertEqual(spin.r2[r20_key_600], 10.00)
self.assertEqual(spin.r2[r20_key_500], 10.00)
- self.assertEqual(spin.pA, 0.5)
- self.assertEqual(spin.dw, 0.0)
- self.assertEqual(spin.kex, 10000.0)
+ self.assertEqual(spin.pA, 0.9)
+ self.assertEqual(spin.dw, 1.0)
+ self.assertEqual(spin.kex, 1000.0)
print("###########################################")
print("Trying GRID SEARCH for standard R2eff values")
r23369 - /trunk/test_suite/system_tests/relax_disp.py