Author: tlinnet
Date: Thu Aug 28 21:06:20 2014
New Revision: 25409
URL: http://svn.gna.org/viewcvs/relax?rev=25409&view=rev
Log:
More locking off values, when trying to use different methods for estimating
R2eff err values.
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=25409&r1=25408&r2=25409&view=diff
==============================================================================
--- trunk/test_suite/system_tests/relax_disp.py (original)
+++ trunk/test_suite/system_tests/relax_disp.py Thu Aug 28 21:06:20 2014
@@ -2750,7 +2750,7 @@
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, r2eff_estimate=True)
+ self.verify_r1rho_kjaergaard_missing_r1(models=MODELS,
result_dir_name=result_dir_name, r2eff_estimate='direct')
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)
+ self.verify_r1rho_kjaergaard_missing_r1(models=MODELS,
result_dir_name=result_dir_name, r2eff_estimate='chi2')
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, r2eff_estimate=False):
+ def verify_r1rho_kjaergaard_missing_r1(self, models=None,
result_dir_name=None, r2eff_estimate=None):
"""Verification of test_r1rho_kjaergaard_missing_r1."""
# Check the kex value of residue 52
@@ -7852,66 +7852,66 @@
if spin_id == ':52@N':
if param == 'r1':
if model == MODEL_NOREX:
- if r2eff_estimate:
+ if r2eff_estimate == 'direct':
self.assertAlmostEqual(value,
1.46138805)
- else:
+ elif r2eff_estimate == None:
self.assertAlmostEqual(value,
1.46328102)
elif model == MODEL_DPL94:
- if r2eff_estimate:
+ if r2eff_estimate == 'direct':
self.assertAlmostEqual(value,
1.44845742)
- else:
- self.assertAlmostEqual(value,
1.44845743)
+ elif r2eff_estimate == None:
+ self.assertAlmostEqual(value,
1.45019848)
elif model == MODEL_TP02:
- if r2eff_estimate:
+ if r2eff_estimate == 'direct':
self.assertAlmostEqual(value,
1.54354392)
- else:
+ elif r2eff_estimate == None:
self.assertAlmostEqual(value,
1.54352369)
elif model == MODEL_TAP03:
- if r2eff_estimate:
+ if r2eff_estimate == 'direct':
self.assertAlmostEqual(value,
1.54356410)
- else:
+ elif r2eff_estimate == None:
self.assertAlmostEqual(value,
1.54354367)
elif model == MODEL_MP05:
- if r2eff_estimate:
+ if r2eff_estimate == 'direct':
self.assertAlmostEqual(value,
1.54356416)
- else:
+ elif r2eff_estimate == None:
self.assertAlmostEqual(value,
1.54354372)
elif model == MODEL_NS_R1RHO_2SITE:
- if r2eff_estimate:
+ if r2eff_estimate == 'direct':
self.assertAlmostEqual(value,
1.41359221)
- else:
+ elif r2eff_estimate == None:
self.assertAlmostEqual(value,
1.41321968, 5)
elif param == 'r2':
if model == MODEL_NOREX:
- if r2eff_estimate:
+ if r2eff_estimate == 'direct':
self.assertAlmostEqual(value,
11.48392439)
- else:
+ elif r2eff_estimate == None:
self.assertAlmostEqual(value,
11.48040934)
elif model == MODEL_DPL94:
- if r2eff_estimate:
+ if r2eff_estimate == 'direct':
self.assertAlmostEqual(value,
10.15688372, 6)
- else:
+ elif r2eff_estimate == None:
self.assertAlmostEqual(value,
10.16304887, 6)
elif model == MODEL_TP02:
- if r2eff_estimate:
+ if r2eff_estimate == 'direct':
self.assertAlmostEqual(value,
9.72654896, 6)
- else:
+ elif r2eff_estimate == None:
self.assertAlmostEqual(value,
9.72772726, 6)
elif model == MODEL_TAP03:
- if r2eff_estimate:
+ if r2eff_estimate == 'direct':
self.assertAlmostEqual(value,
9.72641887, 6)
- else:
+ elif r2eff_estimate == None:
self.assertAlmostEqual(value,
9.72759374, 6)
elif model == MODEL_MP05:
- if r2eff_estimate:
+ if r2eff_estimate == 'direct':
self.assertAlmostEqual(value,
9.72641723, 6)
- else:
+ elif r2eff_estimate == None:
self.assertAlmostEqual(value,
9.72759220, 6)
elif model == MODEL_NS_R1RHO_2SITE:
- if r2eff_estimate:
+ if r2eff_estimate == 'direct':
self.assertAlmostEqual(value,
9.34531535, 6)
- else:
+ elif r2eff_estimate == None:
self.assertAlmostEqual(value,
9.34602793, 5)
# For all other parameters.
@@ -7926,112 +7926,112 @@
if spin_id == ':52@N':
if param == 'phi_ex':
if model == MODEL_DPL94:
- if r2eff_estimate:
+ if r2eff_estimate == 'direct':
self.assertAlmostEqual(value,
0.07599563)
- else:
+ elif r2eff_estimate == None:
self.assertAlmostEqual(value,
0.07561937)
elif param == 'pA':
if model == MODEL_TP02:
- if r2eff_estimate:
+ if r2eff_estimate == 'direct':
self.assertAlmostEqual(value,
0.88827040)
- else:
+ elif r2eff_estimate == None:
self.assertAlmostEqual(value,
0.88807487)
elif model == MODEL_TAP03:
- if r2eff_estimate:
+ if r2eff_estimate == 'direct':
self.assertAlmostEqual(value,
0.88828922)
- else:
+ elif r2eff_estimate == None:
self.assertAlmostEqual(value,
0.88809318)
elif model == MODEL_MP05:
- if r2eff_estimate:
+ if r2eff_estimate == 'direct':
self.assertAlmostEqual(value,
0.88828924)
- else:
+ elif r2eff_estimate == None:
self.assertAlmostEqual(value,
0.88809321)
elif model == MODEL_NS_R1RHO_2SITE:
- if r2eff_estimate:
+ if r2eff_estimate == 'direct':
self.assertAlmostEqual(value,
0.94504369, 6)
- else:
+ elif r2eff_estimate == None:
self.assertAlmostEqual(value,
0.94496541, 6)
elif param == 'dw':
if model == MODEL_TP02:
- if r2eff_estimate:
+ if r2eff_estimate == 'direct':
self.assertAlmostEqual(value,
1.08875840, 6)
- else:
+ elif r2eff_estimate == None:
self.assertAlmostEqual(value,
1.08765638, 6)
elif model == MODEL_TAP03:
- if r2eff_estimate:
+ if r2eff_estimate == 'direct':
self.assertAlmostEqual(value,
1.08837238, 6)
- else:
+ elif r2eff_estimate == None:
self.assertAlmostEqual(value,
1.08726698, 6)
elif model == MODEL_MP05:
- if r2eff_estimate:
+ if r2eff_estimate == 'direct':
self.assertAlmostEqual(value,
1.08837241, 6)
- else:
+ elif r2eff_estimate == None:
self.assertAlmostEqual(value,
1.08726706, 6)
elif model == MODEL_NS_R1RHO_2SITE:
- if r2eff_estimate:
+ if r2eff_estimate == 'direct':
self.assertAlmostEqual(value,
1.56001812, 5)
- else:
+ elif r2eff_estimate == None:
self.assertAlmostEqual(value,
1.55833321, 5)
elif param == 'kex':
if model == MODEL_DPL94:
- if r2eff_estimate:
+ if r2eff_estimate == 'direct':
self.assertAlmostEqual(value,
4460.43711569, 2)
- else:
+ elif r2eff_estimate == None:
self.assertAlmostEqual(value,
4419.03917195, 2)
elif model == MODEL_TP02:
- if r2eff_estimate:
+ if r2eff_estimate == 'direct':
self.assertAlmostEqual(value,
4921.28602757, 3)
- else:
+ elif r2eff_estimate == None:
self.assertAlmostEqual(value,
4904.70144883, 3)
elif model == MODEL_TAP03:
- if r2eff_estimate:
+ if r2eff_estimate == 'direct':
self.assertAlmostEqual(value,
4926.42963491, 3)
- else:
+ elif r2eff_estimate == None:
self.assertAlmostEqual(value,
4909.86877150, 3)
elif model == MODEL_MP05:
- if r2eff_estimate:
+ if r2eff_estimate == 'direct':
self.assertAlmostEqual(value,
4926.44236315, 3)
- else:
+ elif r2eff_estimate == None:
self.assertAlmostEqual(value,
4909.88110195, 3)
elif model == MODEL_NS_R1RHO_2SITE:
- if r2eff_estimate:
+ if r2eff_estimate == 'direct':
self.assertAlmostEqual(value,
5628.66061488, 2)
- else:
+ elif r2eff_estimate == None:
self.assertAlmostEqual(value,
5610.20221435, 2)
elif param == 'chi2':
if model == MODEL_NOREX:
- if r2eff_estimate:
+ if r2eff_estimate == 'direct':
self.assertAlmostEqual(value,
848.42016907)
- else:
+ elif r2eff_estimate == None:
self.assertAlmostEqual(value,
3363.95829122)
elif model == MODEL_DPL94:
- if r2eff_estimate:
+ if r2eff_estimate == 'direct':
self.assertAlmostEqual(value,
179.47041241)
- else:
+ elif r2eff_estimate == None:
self.assertAlmostEqual(value,
710.24767560)
elif model == MODEL_TP02:
- if r2eff_estimate:
+ if r2eff_estimate == 'direct':
self.assertAlmostEqual(value,
29.33882530)
- else:
+ elif r2eff_estimate == None:
self.assertAlmostEqual(value,
114.47142772)
elif model == MODEL_TAP03:
- if r2eff_estimate:
+ if r2eff_estimate == 'direct':
self.assertAlmostEqual(value,
29.29050673)
- else:
+ elif r2eff_estimate == None:
self.assertAlmostEqual(value,
114.27987534)
elif model == MODEL_MP05:
- if r2eff_estimate:
+ if r2eff_estimate == 'direct':
self.assertAlmostEqual(value,
29.29054301)
- else:
+ elif r2eff_estimate == None:
self.assertAlmostEqual(value,
114.28002272)
elif model == MODEL_NS_R1RHO_2SITE:
- if r2eff_estimate:
+ if r2eff_estimate == 'direct':
self.assertAlmostEqual(value,
34.44010543)
- else:
+ elif r2eff_estimate == None:
self.assertAlmostEqual(value,
134.14368365)
r25409 - /trunk/test_suite/system_tests/relax_disp.py