Author: bugman
Date: Thu Apr 24 16:46:17 2014
New Revision: 22852
URL: http://svn.gna.org/viewcvs/relax?rev=22852&view=rev
Log:
Large speed up of the relaxation dispersion system tests by about 20%.
This was achieved by turning the grid search off in the following system
tests:
Relax_disp.test_hansen_cpmg_data_auto_analysis
Relax_disp.test_hansen_cpmg_data_auto_analysis_numeric
Relax_disp.test_hansen_cpmg_data_auto_analysis_r2eff
Relax_disp.test_hansen_cpmg_data_missing_auto_analysis
Relax_disp.test_m61_exp_data_to_m61
Some of the optimisation values are slightly different, or completely
different for the one example
of the CR72 model fitted to no exchange, and these have been updated in the
tests.
Modified:
trunk/test_suite/system_tests/relax_disp.py
trunk/test_suite/system_tests/scripts/relax_disp/hansen_data.py
trunk/test_suite/system_tests/scripts/relax_disp/hansen_data_missing.py
trunk/test_suite/system_tests/scripts/relax_disp/hansen_r2eff_data.py
trunk/test_suite/system_tests/scripts/relax_disp/r1rho_on_res_m61.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=22852&r1=22851&r2=22852&view=diff
==============================================================================
--- trunk/test_suite/system_tests/relax_disp.py (original)
+++ trunk/test_suite/system_tests/relax_disp.py Thu Apr 24 16:46:17 2014
@@ -858,18 +858,18 @@
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], 6.95812089063457, 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)
+ 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)
# The final data pipe checks.
self.interpreter.pipe.switch(pipe_name='final - relax_disp')
@@ -1019,23 +1019,23 @@
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], 1.57238228133, 2)
- self.assertAlmostEqual(spin4.r2[r20_key2], 1.58281795856862, 3)
- self.assertAlmostEqual(spin4.pA, 0.500026910935901, 3)
- self.assertAlmostEqual(spin4.dw, 6.57515251526007, 3)
- self.assertAlmostEqual(spin4.kex/10000, 0.201640553436634/10000, 3)
- self.assertAlmostEqual(spin4.chi2, 18.1532802703059, 3)
- self.assertAlmostEqual(spin70.r2[r20_key1], 6.97246063870564, 3)
- self.assertAlmostEqual(spin70.r2[r20_key2], 9.41010077348557, 3)
- self.assertAlmostEqual(spin70.pA, 0.989856645591298, 3)
- self.assertAlmostEqual(spin70.dw, 5.60881572733242, 3)
- self.assertAlmostEqual(spin70.kex/10000, 1752.7338801308/10000, 3)
- self.assertAlmostEqual(spin70.chi2, 53.838216936071, 3)
- self.assertAlmostEqual(spin71.r2[r20_key1], 4.98149787180149, 3)
- self.assertAlmostEqual(spin71.pA, 0.99661704174477, 3)
- self.assertAlmostEqual(spin71.dw, 4.3504344962549, 3)
- self.assertAlmostEqual(spin71.kex/10000, 1934.33199568204/10000, 3)
- self.assertAlmostEqual(spin71.chi2, 5.5170364392643, 3)
+ 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)
def test_hansen_cpmg_data_to_cr72(self):
Modified: trunk/test_suite/system_tests/scripts/relax_disp/hansen_data.py
URL:
http://svn.gna.org/viewcvs/relax/trunk/test_suite/system_tests/scripts/relax_disp/hansen_data.py?rev=22852&r1=22851&r2=22852&view=diff
==============================================================================
--- trunk/test_suite/system_tests/scripts/relax_disp/hansen_data.py
(original)
+++ trunk/test_suite/system_tests/scripts/relax_disp/hansen_data.py Thu
Apr 24 16:46:17 2014
@@ -23,7 +23,7 @@
ds.numeric_only = False
# The grid search size (the number of increments per dimension).
-GRID_INC = 7
+GRID_INC = None
# The number of Monte Carlo simulations to be used for error analysis at the
end of the analysis.
MC_NUM = 3
Modified:
trunk/test_suite/system_tests/scripts/relax_disp/hansen_data_missing.py
URL:
http://svn.gna.org/viewcvs/relax/trunk/test_suite/system_tests/scripts/relax_disp/hansen_data_missing.py?rev=22852&r1=22851&r2=22852&view=diff
==============================================================================
--- trunk/test_suite/system_tests/scripts/relax_disp/hansen_data_missing.py
(original)
+++ trunk/test_suite/system_tests/scripts/relax_disp/hansen_data_missing.py
Thu Apr 24 16:46:17 2014
@@ -24,7 +24,7 @@
ds.numeric_only = False
# The grid search size (the number of increments per dimension).
-GRID_INC = 7
+GRID_INC = None
# The number of Monte Carlo simulations to be used for error analysis at the
end of the analysis.
MC_NUM = 3
Modified:
trunk/test_suite/system_tests/scripts/relax_disp/hansen_r2eff_data.py
URL:
http://svn.gna.org/viewcvs/relax/trunk/test_suite/system_tests/scripts/relax_disp/hansen_r2eff_data.py?rev=22852&r1=22851&r2=22852&view=diff
==============================================================================
--- trunk/test_suite/system_tests/scripts/relax_disp/hansen_r2eff_data.py
(original)
+++ trunk/test_suite/system_tests/scripts/relax_disp/hansen_r2eff_data.py
Thu Apr 24 16:46:17 2014
@@ -26,7 +26,7 @@
ds.numeric_only = False
# The grid search size (the number of increments per dimension).
-GRID_INC = 7
+GRID_INC = None
# The number of Monte Carlo simulations to be used for error analysis at the
end of the analysis.
MC_NUM = 3
Modified: trunk/test_suite/system_tests/scripts/relax_disp/r1rho_on_res_m61.py
URL:
http://svn.gna.org/viewcvs/relax/trunk/test_suite/system_tests/scripts/relax_disp/r1rho_on_res_m61.py?rev=22852&r1=22851&r2=22852&view=diff
==============================================================================
--- trunk/test_suite/system_tests/scripts/relax_disp/r1rho_on_res_m61.py
(original)
+++ trunk/test_suite/system_tests/scripts/relax_disp/r1rho_on_res_m61.py
Thu Apr 24 16:46:17 2014
@@ -17,7 +17,7 @@
MODELS = ['R2eff', 'No Rex', 'M61']
# The grid search size (the number of increments per dimension).
-GRID_INC = 8
+GRID_INC = None
# The number of Monte Carlo simulations to be used for error analysis at the
end of the analysis.
MC_NUM = 3
r22852 - in /trunk/test_suite/system_tests: ./ scripts/relax_disp/