Author: bugman
Date: Tue Jun 17 14:05:09 2014
New Revision: 24030
URL: http://svn.gna.org/viewcvs/relax?rev=24030&view=rev
Log:
Merged revisions 24024 via svnmerge from
svn+ssh://bugman@xxxxxxxxxxx/svn/relax/trunk
........
r24024 | tlinnet | 2014-06-17 12:32:34 +0200 (Tue, 17 Jun 2014) | 4 lines
Removed systemtest test_hansen_cpmg_data_to_lm63_3site.
This was a temporary implementation and has been replaced with systemtest:
Relax_disp.test_lm63_3site_synthetic
........
Modified:
branches/frame_order_cleanup/ (props changed)
branches/frame_order_cleanup/test_suite/system_tests/relax_disp.py
Propchange: branches/frame_order_cleanup/
------------------------------------------------------------------------------
--- svnmerge-integrated (original)
+++ svnmerge-integrated Tue Jun 17 14:05:09 2014
@@ -1 +1 @@
-/trunk:1-23983,24008-24021
+/trunk:1-23983,24008-24021,24024
Modified: branches/frame_order_cleanup/test_suite/system_tests/relax_disp.py
URL:
http://svn.gna.org/viewcvs/relax/branches/frame_order_cleanup/test_suite/system_tests/relax_disp.py?rev=24030&r1=24029&r2=24030&view=diff
==============================================================================
--- branches/frame_order_cleanup/test_suite/system_tests/relax_disp.py
(original)
+++ branches/frame_order_cleanup/test_suite/system_tests/relax_disp.py Tue
Jun 17 14:05:09 2014
@@ -2493,69 +2493,6 @@
self.assertAlmostEqual(spin71.kex/1000, 2781.72293906248/1000)
self.assertAlmostEqual(spin71.chi2, 17.0776399916287)
-
- def test_hansen_cpmg_data_to_lm63_3site(self):
- """Optimisation of Dr. Flemming Hansen's CPMG data to the LM63
dispersion model.
-
- This uses the data from Dr. Flemming Hansen's paper at
http://dx.doi.org/10.1021/jp074793o. This is CPMG data with a fixed
relaxation time period.
- """
-
- # Base data setup.
- self.setup_hansen_cpmg_data(model='LM63 3-site')
-
- # Alias the spins.
- spin70 = return_spin(":70")
- spin71 = return_spin(":71")
-
- # The R20 keys.
- r20_key1 = generate_r20_key(exp_type=EXP_TYPE_CPMG_SQ, frq=500e6)
- r20_key2 = generate_r20_key(exp_type=EXP_TYPE_CPMG_SQ, frq=800e6)
-
- ## Set the initial parameter values.
- spin70.r2 = {r20_key1: 7.570370921220954, r20_key2:
8.694446951909107}
- spin70.phi_ex_B = 0.14872003058250227
- spin70.phi_ex_C = 0.1319419923472704
- spin70.kB = 4103.672910444741
- spin70.kC = 7029.001690726248
- spin71.r2 = {r20_key1: 5.1347793381636, r20_key2: 7.156573986051575}
- spin71.phi_ex_B = 0.04013553485505605
- spin71.phi_ex_C = 0.020050748406928887
- spin71.kB = 4045.3007136121364
- spin71.kC = 3586.38798270774
-
- #self.interpreter.relax_disp.r20_from_min_r2eff(force=False)
- #self.interpreter.grid_search(lower=None, upper=None, inc=41,
constraints=True, verbosity=1)
-
- # Low precision optimisation.
- self.interpreter.minimise(min_algor='simplex', line_search=None,
hessian_mod=None, hessian_type=None, func_tol=1e-25, grad_tol=None,
max_iter=10000000, constraints=True, scaling=True, verbosity=1)
-
- # Printout.
- print("\n\nOptimised parameters:\n")
- print("%-20s %-20s %-20s" % ("Parameter", "Value (:70)", "Value
(:71)"))
- print("%-20s %20.15g %20.15g" % ("R2 (500 MHz)",
spin70.r2[r20_key1], spin71.r2[r20_key1]))
- print("%-20s %20.15g %20.15g" % ("R2 (800 MHz)",
spin70.r2[r20_key2], spin71.r2[r20_key2]))
- print("%-20s %20.15g %20.15g" % ("phi_ex_B", spin70.phi_ex_B,
spin71.phi_ex_B))
- print("%-20s %20.15g %20.15g" % ("phi_ex_C", spin70.phi_ex_C,
spin71.phi_ex_C))
- print("%-20s %20.15g %20.15g" % ("kB", spin70.kB, spin71.kB))
- print("%-20s %20.15g %20.15g" % ("kC", spin70.kC, spin71.kC))
- print("%-20s %20.15g %20.15g\n" % ("chi2", spin70.chi2, spin71.chi2))
-
- # Checks for residue :70.
- #self.assertAlmostEqual(spin70.r2[r20_key1], 6.74362294539099)
- #self.assertAlmostEqual(spin70.r2[r20_key2], 6.57406797067481, 6)
- self.assertAlmostEqual(spin70.phi_ex_B, 0.148720030582502)
- self.assertAlmostEqual(spin70.phi_ex_C, 0.13194199234727)
- self.assertAlmostEqual(spin70.kB/1000, 4103.67291044474/1000, 6)
- self.assertAlmostEqual(spin70.kC/1000, 7029.00169072625/1000, 6)
- #self.assertAlmostEqual(spin70.chi2, 363.534044873483)
-
- # Checks for residue :71.
- #self.assertAlmostEqual(spin71.r2[r20_key1], 5.00776657712558)
- self.assertAlmostEqual(spin71.phi_ex_B, 0.040135534855056)
- self.assertAlmostEqual(spin71.phi_ex_C, 0.0200507484069289)
- self.assertAlmostEqual(spin71.kB/1000, 4045.30071361214/1000)
- self.assertAlmostEqual(spin71.kC/1000, 3586.38798270774/1000)
- #self.assertAlmostEqual(spin71.chi2, 17.0776399916287)
def test_hansen_cpmg_data_to_ns_cpmg_2site_3D(self):
r24030 - in /branches/frame_order_cleanup: ./ test_suite/system_tests/relax_disp.py