Author: bugman
Date: Mon Dec 9 18:08:58 2013
New Revision: 21923
URL: http://svn.gna.org/viewcvs/relax?rev=21923&view=rev
Log:
Created the new Relax_disp.test_ns_r1rho_3site system test.
This was copied from the Relax_disp.test_ns_r1rho_3site_linear test and
modified to use the new
'NS R1rho 3-site' model synthetic data.
Added:
trunk/test_suite/system_tests/scripts/relax_disp/ns_r1rho_3site.py
- copied, changed from r21918,
trunk/test_suite/system_tests/scripts/relax_disp/ns_r1rho_3site_linear.py
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=21923&r1=21922&r2=21923&view=diff
==============================================================================
--- trunk/test_suite/system_tests/relax_disp.py (original)
+++ trunk/test_suite/system_tests/relax_disp.py Mon Dec 9 18:08:58 2013
@@ -2440,6 +2440,16 @@
self.assertAlmostEqual(cdp.mol[0].res[0].spin[1].chi2, 0.0, 3)
+ def test_ns_r1rho_3site(self):
+ """Compare the 'NS R1rho 3-site' dispersion model to synthetic data
from cpmg_fit."""
+
+ # Execute the script.
+ self.interpreter.run(script_file=status.install_path +
sep+'test_suite'+sep+'system_tests'+sep+'scripts'+sep+'relax_disp'+sep+'ns_r1rho_3site.py')
+
+ # Check the chi-squared value.
+ self.assertAlmostEqual(cdp.mol[0].res[0].spin[0].chi2,
136.13141468674999, 3)
+
+
def test_ns_r1rho_3site_linear(self):
"""Compare the 'NS R1rho 3-site linear' dispersion model to
synthetic data from cpmg_fit."""
Copied: trunk/test_suite/system_tests/scripts/relax_disp/ns_r1rho_3site.py
(from r21918,
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.py?p2=trunk/test_suite/system_tests/scripts/relax_disp/ns_r1rho_3site.py&p1=trunk/test_suite/system_tests/scripts/relax_disp/ns_r1rho_3site_linear.py&r1=21918&r2=21923&rev=21923&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.py Mon
Dec 9 18:08:58 2013
@@ -12,7 +12,7 @@
# The path to the data files.
-DATA_PATH = status.install_path +
sep+'test_suite'+sep+'shared_data'+sep+'dispersion'+sep+'ns_r1rho_3site_linear'
+DATA_PATH = status.install_path +
sep+'test_suite'+sep+'shared_data'+sep+'dispersion'+sep+'ns_r1rho_3site'
# Create a data pipe.
@@ -96,7 +96,7 @@
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 linear')
+relax_disp.select_model('NS R1rho 3-site')
# The R20 keys.
r20_600_key = generate_r20_key(exp_type=EXP_TYPE_R1RHO, frq=600e6)
@@ -105,17 +105,17 @@
# 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: 8.000284037933310,
- r20_800_key: 9.000296050530716,
+ r20_600_key: 8.168730946656503,
+ r20_800_key: 9.129169123526795,
}
-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.pA = 0.852219751988655
+spin.pB = 0.049881831108198
+spin.pC = 0.097898416903147
+spin.kex_AB = 597.092434638812506
+spin.kex_AC = 1000.000000000000000
+spin.kex_BC = 1922.815670008568304
+spin.dw_AB = -3.163019736662809
+spin.dw_AC = 7.985070582500403
spin.dw_BC = spin.dw_AC - spin.dw_AB
# Calculate.
r21923 - in /trunk/test_suite/system_tests: relax_disp.py scripts/relax_disp/ns_r1rho_3site.py