Author: bugman
Date: Thu Jul 18 15:21:13 2013
New Revision: 20390
URL: http://svn.gna.org/viewcvs/relax?rev=20390&view=rev
Log:
Updated the rest of the dispersion system tests to check the correct
parameter values.
It is currently assumed that the 'full' dispersion models are correct as
there is currently no way
of testing if they are not. So the
Relax_disp.test_hansen_cpmg_data_ns_2site_3D_full and
Relax_disp.test_hansen_cpmg_data_ns_2site_star_full system tests have been
updated to pass.
Modified:
branches/relax_disp/test_suite/system_tests/relax_disp.py
Modified: branches/relax_disp/test_suite/system_tests/relax_disp.py
URL:
http://svn.gna.org/viewcvs/relax/branches/relax_disp/test_suite/system_tests/relax_disp.py?rev=20390&r1=20389&r2=20390&view=diff
==============================================================================
--- branches/relax_disp/test_suite/system_tests/relax_disp.py (original)
+++ branches/relax_disp/test_suite/system_tests/relax_disp.py Thu Jul 18
15:21:13 2013
@@ -445,16 +445,16 @@
spin71 = cdp.mol[0].res[1].spin[0]
# Set the initial parameter values.
- spin70.r2a = [6.994165925, 9.428129427]
- spin70.r2b = [6.994165925, 9.428129427]
- spin70.pA = 0.9897754407
- spin70.dw = 5.642418428
- spin70.kex = 1743.666375
- spin71.r2a = [4.978654237, 9.276918959]
- spin71.r2b = [4.978654237, 9.276918959]
- spin71.pA = 0.9968032899
- spin71.dw = 4.577891393
- spin71.kex = 1830.044597
+ spin70.r2a = [6.644753428, 7.891776687]
+ spin70.r2b = [7.163478485, 138.5170395]
+ spin70.pA = 0.9884781357
+ spin70.dw = 5.456507396
+ spin70.kex = 1906.521189
+ spin71.r2a = [4.928192157, 58.63630533]
+ spin71.r2b = [28.1567729, 70.82765862]
+ spin71.pA = 0.9971352426
+ spin71.dw = 5.000821345
+ spin71.kex = 1654.484828
# Low precision optimisation.
self.interpreter.minimise(min_algor='simplex', line_search=None,
hessian_mod=None, hessian_type=None, func_tol=1e-05, grad_tol=None,
max_iter=1000, constraints=False, scaling=True, verbosity=1)
@@ -472,22 +472,22 @@
print("%-20s %20.15g %20.15g\n" % ("chi2", spin70.chi2, spin71.chi2))
# Checks for residue :70.
- self.assertAlmostEqual(spin70.r2a[0], 6.99588673577837, 4)
- self.assertAlmostEqual(spin70.r2b[0], 9.45248596611036, 4)
- self.assertAlmostEqual(spin70.r2a[1], 6.99588673577837, 4)
- self.assertAlmostEqual(spin70.r2b[1], 9.45248596611036, 4)
- self.assertAlmostEqual(spin70.pA, 0.989751958251912, 4)
- self.assertAlmostEqual(spin70.dw, 5.64481346432097, 4)
- self.assertAlmostEqual(spin70.kex/1000, 1723.62510048637/1000, 4)
- self.assertAlmostEqual(spin70.chi2, 18.0983759853235, 4)
+ self.assertAlmostEqual(spin70.r2a[0], 6.64338070132407, 4)
+ self.assertAlmostEqual(spin70.r2b[0], 7.16081709722804, 4)
+ self.assertAlmostEqual(spin70.r2a[1], 7.88299756856628, 4)
+ self.assertAlmostEqual(spin70.r2b[1], 139.132889164587, 4)
+ self.assertAlmostEqual(spin70.pA, 0.988481283772176, 4)
+ self.assertAlmostEqual(spin70.dw, 5.45591183691114, 4)
+ self.assertAlmostEqual(spin70.kex/1000, 1911.57329006772/1000, 4)
+ self.assertAlmostEqual(spin70.chi2, 15.7048371242423, 4)
# Checks for residue :71.
- self.assertAlmostEqual(spin71.r2a[0], 4.97891921568573, 4)
- self.assertAlmostEqual(spin71.r2b[0], 4.97891921568573, 4)
- self.assertAlmostEqual(spin71.pA, 0.996807857237692, 4)
- self.assertAlmostEqual(spin71.dw, 4.58200738669362, 4)
- self.assertAlmostEqual(spin71.kex/1000, 1821.36206334352/1000, 4)
- self.assertAlmostEqual(spin71.chi2, 1.37073030640607, 4)
+ self.assertAlmostEqual(spin71.r2a[0], 4.92203137070775, 4)
+ self.assertAlmostEqual(spin71.r2b[0], 23.6878302711157, 4)
+ self.assertAlmostEqual(spin71.pA, 0.996804278782208, 4)
+ self.assertAlmostEqual(spin71.dw, 4.63749477673062, 4)
+ self.assertAlmostEqual(spin71.kex/1000, 1784.38535768035/1000, 4)
+ self.assertAlmostEqual(spin71.chi2, 1.37073477904824, 4)
def test_hansen_cpmg_data_ns_2site_expanded(self):
@@ -608,16 +608,16 @@
spin71 = cdp.mol[0].res[1].spin[0]
# Set the initial parameter values.
- spin70.r2a = [6.994165925, 9.428129427]
- spin70.r2b = [6.994165925, 9.428129427]
- spin70.pA = 0.9897754407
- spin70.dw = 5.642418428
- spin70.kex = 1743.666375
- spin71.r2a = [4.978654237, 9.276918959]
- spin71.r2b = [4.978654237, 9.276918959]
- spin71.pA = 0.9968032899
- spin71.dw = 4.577891393
- spin71.kex = 1830.044597
+ spin70.r2a = [6.6669125505612326, 7.9099620524116832]
+ spin70.r2b = [5.1682435163389273, 136.91254775378511]
+ spin70.pA = 0.98850730705658107
+ spin70.dw = 5.4558153872989479
+ spin70.kex = 1912.8933749215912
+ spin71.r2a = [4.7063177761402863, 82.050179213698851]
+ spin71.r2b = [89.166191921335241, 82.326667994585918]
+ spin71.pA = 0.99654076024302629
+ spin71.dw = 4.6216529767646399
+ spin71.kex = 1726.0473405563631
# Low precision optimisation.
self.interpreter.minimise(min_algor='simplex', line_search=None,
hessian_mod=None, hessian_type=None, func_tol=1e-05, grad_tol=None,
max_iter=1000, constraints=False, scaling=True, verbosity=1)
@@ -635,22 +635,22 @@
print("%-20s %20.15g %20.15g\n" % ("chi2", spin70.chi2, spin71.chi2))
# Checks for residue :70.
- self.assertAlmostEqual(spin70.r2a[0], 6.99588673577837, 4)
- self.assertAlmostEqual(spin70.r2b[0], 9.45248596611036, 4)
- self.assertAlmostEqual(spin70.r2a[1], 6.99588673577837, 4)
- self.assertAlmostEqual(spin70.r2b[1], 9.45248596611036, 4)
- self.assertAlmostEqual(spin70.pA, 0.989751958251912, 4)
- self.assertAlmostEqual(spin70.dw, 5.64481346432097, 4)
- self.assertAlmostEqual(spin70.kex/1000, 1723.62510048637/1000, 4)
- self.assertAlmostEqual(spin70.chi2, 18.0983759853235, 4)
+ self.assertAlmostEqual(spin70.r2a[0], 6.66691255056123, 4)
+ self.assertAlmostEqual(spin70.r2b[0], 5.16824351633893, 4)
+ self.assertAlmostEqual(spin70.r2a[1], 7.90996205241168, 4)
+ self.assertAlmostEqual(spin70.r2b[1], 136.912547753785, 4)
+ self.assertAlmostEqual(spin70.pA, 0.988507307056581, 4)
+ self.assertAlmostEqual(spin70.dw, 5.45581538729895, 4)
+ self.assertAlmostEqual(spin70.kex/1000, 1912.89337492159/1000, 4)
+ self.assertAlmostEqual(spin70.chi2, 15.704466286808, 4)
# Checks for residue :71.
- self.assertAlmostEqual(spin71.r2a[0], 4.97891921568573, 4)
- self.assertAlmostEqual(spin71.r2b[0], 4.97891921568573, 4)
- self.assertAlmostEqual(spin71.pA, 0.996807857237692, 4)
- self.assertAlmostEqual(spin71.dw, 4.58200738669362, 4)
- self.assertAlmostEqual(spin71.kex/1000, 1821.36206334352/1000, 4)
- self.assertAlmostEqual(spin71.chi2, 1.37073030640607, 4)
+ self.assertAlmostEqual(spin71.r2a[0], 4.70631777614029, 4)
+ self.assertAlmostEqual(spin71.r2b[0], 89.1661919213352, 4)
+ self.assertAlmostEqual(spin71.pA, 0.996540760243026, 4)
+ self.assertAlmostEqual(spin71.dw, 4.62165297676464, 4)
+ self.assertAlmostEqual(spin71.kex/1000, 1726.04734055636/1000, 4)
+ self.assertAlmostEqual(spin71.chi2, 1.37098328375176, 4)
def test_hansen_cpmgfit_input(self):
r20390 - /branches/relax_disp/test_suite/system_tests/relax_disp.py