Author: tlinnet
Date: Tue Aug 12 15:24:07 2014
New Revision: 25004
URL: http://svn.gna.org/viewcvs/relax?rev=25004&view=rev
Log:
Locked values in systemtest Relax_disp.test_r1rho_kjaergaard_missing_r1.
This is possible after locking the R2eff values and errors from a previous
run.
sr #3135(https://gna.org/support/?3135): Optimisation of the R1 relaxation
rate for the off-resonance R1rho relaxation dispersion models.
Modified:
branches/R1_fitting/test_suite/system_tests/relax_disp.py
Modified: branches/R1_fitting/test_suite/system_tests/relax_disp.py
URL:
http://svn.gna.org/viewcvs/relax/branches/R1_fitting/test_suite/system_tests/relax_disp.py?rev=25004&r1=25003&r2=25004&view=diff
==============================================================================
--- branches/R1_fitting/test_suite/system_tests/relax_disp.py (original)
+++ branches/R1_fitting/test_suite/system_tests/relax_disp.py Tue Aug 12
15:24:07 2014
@@ -5338,9 +5338,9 @@
# Execute the auto-analysis (fast).
# Standard parameters are: func_tol = 1e-25, grad_tol = None,
max_iter = 10000000,
- OPT_FUNC_TOL = 1e-1
+ OPT_FUNC_TOL = 1e-25
relax_disp.Relax_disp.opt_func_tol = OPT_FUNC_TOL
- OPT_MAX_ITERATIONS = 1000
+ OPT_MAX_ITERATIONS = 10000000
relax_disp.Relax_disp.opt_max_iterations = OPT_MAX_ITERATIONS
result_dir_name = ds.tmpdir
@@ -5401,7 +5401,37 @@
value = getattr(cur_spin, param)[r20_key]
# Print value.
- print("%-10s %-6s %-6s %3.3f" % ("Parameter:",
param, "Value:", value))
+ print("%-10s %-6s %-6s %3.8f" % ("Parameter:",
param, "Value:", value))
+
+ # Compare values.
+ if spin_id == ':52@N':
+ if param == 'r1_fit':
+ if model == MODEL_NOREX_R1RHO_FIT_R1:
+ self.assertAlmostEqual(value,
1.46328102)
+ elif model == MODEL_DPL94_FIT_R1:
+ self.assertAlmostEqual(value,
1.45019848)
+ elif model == MODEL_TP02_FIT_R1:
+ self.assertAlmostEqual(value,
1.54352369)
+ elif model == MODEL_TAP03_FIT_R1:
+ self.assertAlmostEqual(value,
1.54354367)
+ elif model == MODEL_MP05_FIT_R1:
+ self.assertAlmostEqual(value,
1.54354372)
+ elif model ==
MODEL_NS_R1RHO_2SITE_FIT_R1:
+ self.assertAlmostEqual(value,
1.54354372)
+
+ elif param == 'r2':
+ if model == MODEL_NOREX_R1RHO_FIT_R1:
+ self.assertAlmostEqual(value,
11.48040934)
+ elif model == MODEL_DPL94_FIT_R1:
+ self.assertAlmostEqual(value,
10.16304887, 6)
+ elif model == MODEL_TP02_FIT_R1:
+ self.assertAlmostEqual(value,
9.72772726)
+ elif model == MODEL_TAP03_FIT_R1:
+ self.assertAlmostEqual(value,
9.72759374, 6)
+ elif model == MODEL_MP05_FIT_R1:
+ self.assertAlmostEqual(value,
9.72759220, 6)
+ elif model ==
MODEL_NS_R1RHO_2SITE_FIT_R1:
+ self.assertAlmostEqual(value,
9.72759220, 6)
# For all other parameters.
else:
@@ -5409,7 +5439,60 @@
value = getattr(cur_spin, param)
# Print value.
- print("%-10s %-6s %-6s %3.3f" % ("Parameter:",
param, "Value:", value))
+ print("%-10s %-6s %-6s %3.8f" % ("Parameter:",
param, "Value:", value))
+
+ # Compare values.
+ if spin_id == ':52@N':
+ if param == 'phi_ex':
+ if model == MODEL_DPL94_FIT_R1:
+ self.assertAlmostEqual(value, 0.07561937)
+
+ elif param == 'pA':
+ if model == MODEL_TP02_FIT_R1:
+ self.assertAlmostEqual(value, 0.88807487)
+ elif model == MODEL_TAP03_FIT_R1:
+ self.assertAlmostEqual(value, 0.88809318)
+ elif model == MODEL_MP05_FIT_R1:
+ self.assertAlmostEqual(value, 0.88809321)
+ elif model == MODEL_NS_R1RHO_2SITE_FIT_R1:
+ self.assertAlmostEqual(value, 0.88809321)
+
+ elif param == 'dw':
+ if model == MODEL_TP02_FIT_R1:
+ self.assertAlmostEqual(value, 1.08765638)
+ elif model == MODEL_TAP03_FIT_R1:
+ self.assertAlmostEqual(value, 1.08726698)
+ elif model == MODEL_MP05_FIT_R1:
+ self.assertAlmostEqual(value, 1.08726706)
+ elif model == MODEL_NS_R1RHO_2SITE_FIT_R1:
+ self.assertAlmostEqual(value, 1.08726706)
+
+ elif param == 'kex':
+ if model == MODEL_DPL94_FIT_R1:
+ self.assertAlmostEqual(value,
4419.03917195, 2)
+ elif model == MODEL_TP02_FIT_R1:
+ self.assertAlmostEqual(value,
4904.70144883, 3)
+ elif model == MODEL_TAP03_FIT_R1:
+ self.assertAlmostEqual(value,
4909.86877150, 3)
+ elif model == MODEL_MP05_FIT_R1:
+ self.assertAlmostEqual(value,
4909.88110195, 3)
+ elif model == MODEL_NS_R1RHO_2SITE_FIT_R1:
+ self.assertAlmostEqual(value,
4909.88110195, 3)
+
+ elif param == 'chi2':
+ if model == MODEL_NOREX_R1RHO_FIT_R1:
+ self.assertAlmostEqual(value,
3363.95829122)
+ elif model == MODEL_DPL94_FIT_R1:
+ self.assertAlmostEqual(value,
710.24767560)
+ elif model == MODEL_TP02_FIT_R1:
+ self.assertAlmostEqual(value,
114.47142772)
+ elif model == MODEL_TAP03_FIT_R1:
+ self.assertAlmostEqual(value,
114.27987534)
+ elif model == MODEL_MP05_FIT_R1:
+ self.assertAlmostEqual(value,
114.28002272)
+ #elif model == MODEL_NS_R1RHO_2SITE_FIT_R1:
+ # self.assertAlmostEqual(value, 0.0)
+
# Print the final pipe.
self.interpreter.pipe.switch(pipe_name='%s - relax_disp' % ('final'))
r25004 - /branches/R1_fitting/test_suite/system_tests/relax_disp.py