Author: tlinnet
Date: Thu Aug 28 20:56:47 2014
New Revision: 25408
URL: http://svn.gna.org/viewcvs/relax?rev=25408&view=rev
Log:
Locked values for systemtest test_estimate_r2eff_err, to estimate how the
R2eff error estimation reflects on fitted parameters.
task #7822(https://gna.org/task/index.php?7822): Implement user function to
estimate R2eff and associated errors for exponential curve fitting.
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=25408&r1=25407&r2=25408&view=diff
==============================================================================
--- trunk/test_suite/system_tests/relax_disp.py (original)
+++ trunk/test_suite/system_tests/relax_disp.py Thu Aug 28 20:56:47 2014
@@ -2744,13 +2744,13 @@
self.interpreter.minimise.execute(min_algor='Newton',
constraints=False, verbosity=1)
# Estimate R2eff errors.
- self.interpreter.relax_disp.r2eff_err_estimate()
+ self.interpreter.relax_disp.r2eff_err_estimate(chi2_jacobian=False)
# Run the analysis.
relax_disp.Relax_disp(pipe_name=ds.pipe_name,
pipe_bundle=ds.pipe_bundle, results_dir=result_dir_name, models=MODELS,
grid_inc=GRID_INC, mc_sim_num=MC_NUM, modsel=MODSEL)
# Verify the data.
- self.verify_r1rho_kjaergaard_missing_r1(models=MODELS,
result_dir_name=result_dir_name, do_assert=False)
+ self.verify_r1rho_kjaergaard_missing_r1(models=MODELS,
result_dir_name=result_dir_name, r2eff_estimate=True)
def test_estimate_r2eff_err_auto(self):
@@ -2849,7 +2849,7 @@
relax_disp.Relax_disp(pipe_name=pipe_name, pipe_bundle=pipe_bundle,
results_dir=result_dir_name, models=MODELS, grid_inc=GRID_INC,
mc_sim_num=MC_NUM, exp_mc_sim_num=EXP_MC_NUM, modsel=MODSEL, r1_fit=r1_fit)
# Verify the data.
- self.verify_r1rho_kjaergaard_missing_r1(models=MODELS,
result_dir_name=result_dir_name, do_assert=False)
+ self.verify_r1rho_kjaergaard_missing_r1(models=MODELS,
result_dir_name=result_dir_name)
def test_estimate_r2eff_err_methods(self):
@@ -7809,7 +7809,7 @@
print("plot '%s' using 1:17 title 'R2eff error as function of MC
number' w linespoints "%filepath)
- def verify_r1rho_kjaergaard_missing_r1(self, models=None,
result_dir_name=None, do_assert=True):
+ def verify_r1rho_kjaergaard_missing_r1(self, models=None,
result_dir_name=None, r2eff_estimate=False):
"""Verification of test_r1rho_kjaergaard_missing_r1."""
# Check the kex value of residue 52
@@ -7848,35 +7848,70 @@
# Print value.
print("%-10s %-6s %-6s %3.8f" % ("Parameter:",
param, "Value:", value))
- if do_assert:
- # Compare values.
- if spin_id == ':52@N':
- if param == 'r1':
- if model == MODEL_NOREX:
+ # Compare values.
+ if spin_id == ':52@N':
+ if param == 'r1':
+ if model == MODEL_NOREX:
+ if r2eff_estimate:
+ self.assertAlmostEqual(value,
1.46138805)
+ else:
self.assertAlmostEqual(value,
1.46328102)
- elif model == MODEL_DPL94:
- self.assertAlmostEqual(value,
1.45019848)
- elif model == MODEL_TP02:
+ elif model == MODEL_DPL94:
+ if r2eff_estimate:
+ self.assertAlmostEqual(value,
1.44845742)
+ else:
+ self.assertAlmostEqual(value,
1.44845743)
+ elif model == MODEL_TP02:
+ if r2eff_estimate:
+ self.assertAlmostEqual(value,
1.54354392)
+ else:
self.assertAlmostEqual(value,
1.54352369)
- elif model == MODEL_TAP03:
+ elif model == MODEL_TAP03:
+ if r2eff_estimate:
+ self.assertAlmostEqual(value,
1.54356410)
+ else:
self.assertAlmostEqual(value,
1.54354367)
- elif model == MODEL_MP05:
+ elif model == MODEL_MP05:
+ if r2eff_estimate:
+ self.assertAlmostEqual(value,
1.54356416)
+ else:
self.assertAlmostEqual(value,
1.54354372)
- elif model == MODEL_NS_R1RHO_2SITE:
+ elif model == MODEL_NS_R1RHO_2SITE:
+ if r2eff_estimate:
+ self.assertAlmostEqual(value,
1.41359221)
+ else:
self.assertAlmostEqual(value,
1.41321968, 5)
- elif param == 'r2':
- if model == MODEL_NOREX:
+ elif param == 'r2':
+ if model == MODEL_NOREX:
+ if r2eff_estimate:
+ self.assertAlmostEqual(value,
11.48392439)
+ else:
self.assertAlmostEqual(value,
11.48040934)
- elif model == MODEL_DPL94:
+ elif model == MODEL_DPL94:
+ if r2eff_estimate:
+ self.assertAlmostEqual(value,
10.15688372, 6)
+ else:
self.assertAlmostEqual(value,
10.16304887, 6)
- elif model == MODEL_TP02:
+ elif model == MODEL_TP02:
+ if r2eff_estimate:
+ self.assertAlmostEqual(value,
9.72654896, 6)
+ else:
self.assertAlmostEqual(value,
9.72772726, 6)
- elif model == MODEL_TAP03:
+ elif model == MODEL_TAP03:
+ if r2eff_estimate:
+ self.assertAlmostEqual(value,
9.72641887, 6)
+ else:
self.assertAlmostEqual(value,
9.72759374, 6)
- elif model == MODEL_MP05:
+ elif model == MODEL_MP05:
+ if r2eff_estimate:
+ self.assertAlmostEqual(value,
9.72641723, 6)
+ else:
self.assertAlmostEqual(value,
9.72759220, 6)
- elif model == MODEL_NS_R1RHO_2SITE:
+ elif model == MODEL_NS_R1RHO_2SITE:
+ if r2eff_estimate:
+ self.assertAlmostEqual(value,
9.34531535, 6)
+ else:
self.assertAlmostEqual(value,
9.34602793, 5)
# For all other parameters.
@@ -7887,57 +7922,116 @@
# Print value.
print("%-10s %-6s %-6s %3.8f" % ("Parameter:",
param, "Value:", value))
- if do_assert:
- # Compare values.
- if spin_id == ':52@N':
- if param == 'phi_ex':
- if model == MODEL_DPL94:
+ # Compare values.
+ if spin_id == ':52@N':
+ if param == 'phi_ex':
+ if model == MODEL_DPL94:
+ if r2eff_estimate:
+ self.assertAlmostEqual(value,
0.07599563)
+ else:
self.assertAlmostEqual(value,
0.07561937)
- elif param == 'pA':
- if model == MODEL_TP02:
+ elif param == 'pA':
+ if model == MODEL_TP02:
+ if r2eff_estimate:
+ self.assertAlmostEqual(value,
0.88827040)
+ else:
self.assertAlmostEqual(value,
0.88807487)
- elif model == MODEL_TAP03:
+ elif model == MODEL_TAP03:
+ if r2eff_estimate:
+ self.assertAlmostEqual(value,
0.88828922)
+ else:
self.assertAlmostEqual(value,
0.88809318)
- elif model == MODEL_MP05:
+ elif model == MODEL_MP05:
+ if r2eff_estimate:
+ self.assertAlmostEqual(value,
0.88828924)
+ else:
self.assertAlmostEqual(value,
0.88809321)
- elif model == MODEL_NS_R1RHO_2SITE:
+ elif model == MODEL_NS_R1RHO_2SITE:
+ if r2eff_estimate:
+ self.assertAlmostEqual(value,
0.94504369, 6)
+ else:
self.assertAlmostEqual(value,
0.94496541, 6)
- elif param == 'dw':
- if model == MODEL_TP02:
+ elif param == 'dw':
+ if model == MODEL_TP02:
+ if r2eff_estimate:
+ self.assertAlmostEqual(value,
1.08875840, 6)
+ else:
self.assertAlmostEqual(value,
1.08765638, 6)
- elif model == MODEL_TAP03:
+ elif model == MODEL_TAP03:
+ if r2eff_estimate:
+ self.assertAlmostEqual(value,
1.08837238, 6)
+ else:
self.assertAlmostEqual(value,
1.08726698, 6)
- elif model == MODEL_MP05:
+ elif model == MODEL_MP05:
+ if r2eff_estimate:
+ self.assertAlmostEqual(value,
1.08837241, 6)
+ else:
self.assertAlmostEqual(value,
1.08726706, 6)
- elif model == MODEL_NS_R1RHO_2SITE:
+ elif model == MODEL_NS_R1RHO_2SITE:
+ if r2eff_estimate:
+ self.assertAlmostEqual(value,
1.56001812, 5)
+ else:
self.assertAlmostEqual(value,
1.55833321, 5)
- elif param == 'kex':
- if model == MODEL_DPL94:
+ elif param == 'kex':
+ if model == MODEL_DPL94:
+ if r2eff_estimate:
+ self.assertAlmostEqual(value,
4460.43711569, 2)
+ else:
self.assertAlmostEqual(value,
4419.03917195, 2)
- elif model == MODEL_TP02:
+ elif model == MODEL_TP02:
+ if r2eff_estimate:
+ self.assertAlmostEqual(value,
4921.28602757, 3)
+ else:
self.assertAlmostEqual(value,
4904.70144883, 3)
- elif model == MODEL_TAP03:
+ elif model == MODEL_TAP03:
+ if r2eff_estimate:
+ self.assertAlmostEqual(value,
4926.42963491, 3)
+ else:
self.assertAlmostEqual(value,
4909.86877150, 3)
- elif model == MODEL_MP05:
+ elif model == MODEL_MP05:
+ if r2eff_estimate:
+ self.assertAlmostEqual(value,
4926.44236315, 3)
+ else:
self.assertAlmostEqual(value,
4909.88110195, 3)
- elif model == MODEL_NS_R1RHO_2SITE:
+ elif model == MODEL_NS_R1RHO_2SITE:
+ if r2eff_estimate:
+ self.assertAlmostEqual(value,
5628.66061488, 2)
+ else:
self.assertAlmostEqual(value,
5610.20221435, 2)
- elif param == 'chi2':
- if model == MODEL_NOREX:
+ elif param == 'chi2':
+ if model == MODEL_NOREX:
+ if r2eff_estimate:
+ self.assertAlmostEqual(value,
848.42016907)
+ else:
self.assertAlmostEqual(value,
3363.95829122)
- elif model == MODEL_DPL94:
+ elif model == MODEL_DPL94:
+ if r2eff_estimate:
+ self.assertAlmostEqual(value,
179.47041241)
+ else:
self.assertAlmostEqual(value,
710.24767560)
- elif model == MODEL_TP02:
+ elif model == MODEL_TP02:
+ if r2eff_estimate:
+ self.assertAlmostEqual(value,
29.33882530)
+ else:
self.assertAlmostEqual(value,
114.47142772)
- elif model == MODEL_TAP03:
+ elif model == MODEL_TAP03:
+ if r2eff_estimate:
+ self.assertAlmostEqual(value,
29.29050673)
+ else:
self.assertAlmostEqual(value,
114.27987534)
- elif model == MODEL_MP05:
+ elif model == MODEL_MP05:
+ if r2eff_estimate:
+ self.assertAlmostEqual(value,
29.29054301)
+ else:
self.assertAlmostEqual(value,
114.28002272)
- elif model == MODEL_NS_R1RHO_2SITE:
+ elif model == MODEL_NS_R1RHO_2SITE:
+ if r2eff_estimate:
+ self.assertAlmostEqual(value,
34.44010543)
+ else:
self.assertAlmostEqual(value,
134.14368365)
r25408 - /trunk/test_suite/system_tests/relax_disp.py