r18307 - /trunk/test_suite/system_tests/scripts/n_state_model/metal_pos_opt.py -- January 24, 2013 - 16:05

Author: bugman
Date: Thu Jan 24 16:05:54 2013
New Revision: 18307

URL: http://svn.gna.org/viewcvs/relax?rev=18307&view=rev
Log:
Made the chi2 value check less stringent in the 
N_state_model.test_metal_pos_opt system test.

For some bizarre reason, the calc() call in the GUI is less precise.


Modified:
    trunk/test_suite/system_tests/scripts/n_state_model/metal_pos_opt.py

Modified: trunk/test_suite/system_tests/scripts/n_state_model/metal_pos_opt.py
URL: 
http://svn.gna.org/viewcvs/relax/trunk/test_suite/system_tests/scripts/n_state_model/metal_pos_opt.py?rev=18307&r1=18306&r2=18307&view=diff
==============================================================================
--- trunk/test_suite/system_tests/scripts/n_state_model/metal_pos_opt.py 
(original)
+++ trunk/test_suite/system_tests/scripts/n_state_model/metal_pos_opt.py Thu 
Jan 24 16:05:54 2013
@@ -113,7 +113,7 @@
 cdp.paramagnetic_centre[0] = cdp.paramagnetic_centre[0] + 0.02
 print("Shifted position:  [%.3f, %.3f, %.3f]\n" % 
(cdp.paramagnetic_centre[0], cdp.paramagnetic_centre[1], 
cdp.paramagnetic_centre[2]))
 self._execute_uf(uf_name='calc')
-print("Chi2: %s" % cdp.chi2)
+print("Chi2: %.15f" % cdp.chi2)
 if cdp.chi2 < 1e-15:
     raise RelaxError("The chi2 value cannot be zero here!")
 
@@ -121,15 +121,16 @@
 x, y, z = cdp.paramagnetic_centre
 self._execute_uf(uf_name='n_state_model.select_model', model='population')
 self._execute_uf(uf_name='calc')
-print("Chi2: %s" % cdp.chi2)
+print("Chi2: %.15f" % cdp.chi2)
 chi2 = cdp.chi2
 if cdp.chi2 < 1e-15:
     raise RelaxError("The chi2 value cannot be zero here!")
 self._execute_uf(uf_name='paramag.centre', fix=True)
 self._execute_uf(uf_name='calc')
-print("Chi2: %s" % cdp.chi2)
-if abs(cdp.chi2 - chi2) > 1e-15:
-    raise RelaxError("The chi2 value must match the previous value of %s." % 
chi2)
+print("Chi2: %.15f" % cdp.chi2)
+if abs(cdp.chi2 - chi2) > 1e-10:
+    print "%.15g" % abs(cdp.chi2 - chi2)
+    raise RelaxError("The chi2 value must match the previous value of 
%.15f." % chi2)
 self._execute_uf(uf_name='n_state_model.select_model', model='fixed')
 self._execute_uf(uf_name='paramag.centre', fix=False)
 self._execute_uf(uf_name='calc')