Author: tlinnet
Date: Wed Jan 14 14:55:37 2015
New Revision: 27161
URL: http://svn.gna.org/viewcvs/relax?rev=27161&view=rev
Log:
Added additional test for r2a parameter.
Bug #23186 (https://gna.org/bugs/index.php?23186): Error calculation of
individual parameter "dw" from Monte-Carlo, is based on first spin.
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=27161&r1=27160&r2=27161&view=diff
==============================================================================
--- trunk/test_suite/system_tests/relax_disp.py (original)
+++ trunk/test_suite/system_tests/relax_disp.py Wed Jan 14 14:55:37 2015
@@ -1461,6 +1461,31 @@
state = status.install_path +
sep+'test_suite'+sep+'shared_data'+sep+'dispersion'+sep+'bug_23186.bz2'
self.interpreter.state.load(state, force=True)
+ # Dic key to spectrometer frq.
+ dickey = 'SQ CPMG - 599.89086220 MHz'
+
+ # First get the resi 0 array of sim r2a.
+ resi_0_r2a = []
+
+ # Loop over the dics in spin.
+ for cdic in cdp.mol[0].res[0].spin[0].r2a_sim:
+ resi_0_r2a.append(cdic[dickey])
+
+ # Get stats with numpy
+ resi_0_r2a_std = std(asarray(resi_0_r2a), ddof=1)
+
+ # First get the resi 86 array of sim r2a.
+ resi_86_r2a = []
+
+ # Loop over the dics in spin.
+ for cdic in cdp.mol[0].res[1].spin[0].r2a_sim:
+ resi_86_r2a.append(cdic[dickey])
+
+ # Get stats with numpy
+ resi_86_r2a_std = std(asarray(resi_86_r2a), ddof=1)
+
+ # Then get for dw.
+
# First get the array of sim dw.
resi_0_dw = cdp.mol[0].res[0].spin[0].dw_sim
resi_86_dw = cdp.mol[0].res[1].spin[0].dw_sim
@@ -1472,7 +1497,11 @@
# Perform error analysis.
self.interpreter.monte_carlo.error_analysis()
- # Check values.
+ # Check values for r2a.
+ self.assertEqual(resi_0_r2a_std,
cdp.mol[0].res[0].spin[0].r2a_err[dickey])
+ self.assertEqual(resi_86_r2a_std,
cdp.mol[0].res[1].spin[0].r2a_err[dickey])
+
+ # Check values for dw.
self.assertEqual(resi_0_dw_std, cdp.mol[0].res[0].spin[0].dw_err)
self.assertEqual(resi_86_dw_std, cdp.mol[0].res[1].spin[0].dw_err)
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