r21918 - in /trunk/test_suite/system_tests: relax_disp.py scripts/relax_disp/ns_r1rho_3site_linear.py -- December 09, 2013 - 17:37

Author: bugman
Date: Mon Dec  9 17:37:16 2013
New Revision: 21918

URL: http://svn.gna.org/viewcvs/relax?rev=21918&view=rev
Log:
Updated the Relax_disp.test_ns_r1rho_3site_linear system test so it now 
passes.

The chi-squared value is not exactly zero as there are numerical differences 
between relax and
cpmg_fit due to different approaches being used.


Modified:
    trunk/test_suite/system_tests/relax_disp.py
    trunk/test_suite/system_tests/scripts/relax_disp/ns_r1rho_3site_linear.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=21918&r1=21917&r2=21918&view=diff
==============================================================================
--- trunk/test_suite/system_tests/relax_disp.py (original)
+++ trunk/test_suite/system_tests/relax_disp.py Mon Dec  9 17:37:16 2013
@@ -2447,7 +2447,7 @@
         self.interpreter.run(script_file=status.install_path + 
sep+'test_suite'+sep+'system_tests'+sep+'scripts'+sep+'relax_disp'+sep+'ns_r1rho_3site_linear.py')
 
         # Check the chi-squared value.
-        self.assertAlmostEqual(cdp.mol[0].res[0].spin[0].chi2, 0.0, 3)
+        self.assertAlmostEqual(cdp.mol[0].res[0].spin[0].chi2, 
0.030959849811015544, 3)
 
 
     def test_r2eff_read(self):

Modified: 
trunk/test_suite/system_tests/scripts/relax_disp/ns_r1rho_3site_linear.py
URL: 
http://svn.gna.org/viewcvs/relax/trunk/test_suite/system_tests/scripts/relax_disp/ns_r1rho_3site_linear.py?rev=21918&r1=21917&r2=21918&view=diff
==============================================================================
--- trunk/test_suite/system_tests/scripts/relax_disp/ns_r1rho_3site_linear.py 
(original)
+++ trunk/test_suite/system_tests/scripts/relax_disp/ns_r1rho_3site_linear.py 
Mon Dec  9 17:37:16 2013
@@ -96,33 +96,33 @@
 relax_data.read(ri_id='800MHz', ri_type='R1', frq=800e6, 
file='R1_800MHz.out', dir=DATA_PATH, mol_name_col=1, res_num_col=2, 
res_name_col=3, spin_num_col=4, spin_name_col=5, data_col=6, error_col=7)
 
 # Change the model.
-relax_disp.select_model('NS R1rho 3-site')
+relax_disp.select_model('NS R1rho 3-site linear')
 
 # The R20 keys.
 r20_600_key = generate_r20_key(exp_type=EXP_TYPE_R1RHO, frq=600e6)
 r20_800_key = generate_r20_key(exp_type=EXP_TYPE_R1RHO, frq=800e6)
 
-# Manually set the parameter values.
+# Manually set the parameter values to the cpmg_fit solution with the 
PEAK_SHIFT flag turned off.
 spin = cdp.mol[0].res[0].spin[0]
 spin.r2 = {
-    r20_600_key:   8.0,
-    r20_800_key:   9.0,
+    r20_600_key:   8.000284037933310,
+    r20_800_key:   9.000296050530716,
 }
-spin.pA = 0.85
-spin.pB = 0.05
-spin.pC = 0.10
-spin.kAB = 500.0
-spin.kAC = 0.0
-spin.kBC = 2000.0
-spin.dw_AB = -3.0
-spin.dw_AC =  8.0
-spin.dw_BC = 11.0
+spin.pA = 0.850029879276267
+spin.pB = 0.049922261890898
+spin.pC = 0.100047858832835
+spin.kex_AB = 500.991549690434681
+spin.kex_AC = 0.0
+spin.kex_BC = 2003.189830166320235
+spin.dw_AB = -2.991465198310455
+spin.dw_AC =  8.006033548997912
+spin.dw_BC = spin.dw_AC - spin.dw_AB
 
 # Calculate.
 calc()
 
-# Plot the dispersion curves.
-relax_disp.plot_disp_curves(dir=ds.tmpdir, num_points=100, extend=0, 
force=True)
+# Plot the dispersion curves (commented out as it is currently too slow).
+#relax_disp.plot_disp_curves(dir=ds.tmpdir, num_points=100, extend=0, 
force=True)
 
 # Save the results.
 state.save('state', dir=ds.tmpdir, compress_type=1, force=True)