r23317 - /trunk/test_suite/system_tests/relax_disp.py -- May 21, 2014 - 20:36

Author: tlinnet
Date: Wed May 21 20:36:37 2014
New Revision: 23317

URL: http://svn.gna.org/viewcvs/relax?rev=23317&view=rev
Log:
Parameter precision increase for systemtest Relax_disp.test_baldwin_synthetic.

The correct implementation of the trigometric functions allow for higher 
precision.

bug #22021: (https://gna.org/bugs/?22021) Model B14 shows bad fitting to data.

Dublicate line codes was also removed.

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=23317&r1=23316&r2=23317&view=diff
==============================================================================
--- trunk/test_suite/system_tests/relax_disp.py (original)
+++ trunk/test_suite/system_tests/relax_disp.py Wed May 21 20:36:37 2014
@@ -477,10 +477,6 @@
 
         ## Now prepare for MODEL calculation.
         MODEL = "B14"
-        #MODEL = "CR72"
-        #MODEL = "NS CPMG 2-site star"
-        #MODEL = "NS CPMG 2-site 3D"
-        #MODEL = "NS CPMG 2-site expanded"
 
         # Change pipe.
         pipe_name_MODEL = "%s_%s"%(pipe_name, MODEL)
@@ -525,8 +521,8 @@
 
         ## Now do minimisation.
         # Standard parameters are: func_tol=1e-25, grad_tol=None, 
max_iter=10000000,
-        set_func_tol = 1e-12
-        set_max_iter = 10000
+        set_func_tol = 1e-10
+        set_max_iter = 1000
         self.interpreter.minimise(min_algor='simplex', 
func_tol=set_func_tol, max_iter=set_max_iter, constraints=True, scaling=True, 
verbosity=1)
 
         # Store result.
@@ -555,11 +551,11 @@
             self.assertAlmostEqual(cdp.mol[0].res[0].spin[0].r2a[r20_key], 
R2g, 3)
             self.assertAlmostEqual(cdp.mol[0].res[0].spin[0].r2b[r20_key], 
R2e, 1)
         else:
-            self.assertAlmostEqual(cdp.mol[0].res[0].spin[0].r2[r20_key], 
R2g, 4)
+            self.assertAlmostEqual(cdp.mol[0].res[0].spin[0].r2[r20_key], 
R2g, 6)
 
         self.assertAlmostEqual(cdp.mol[0].res[0].spin[0].dw, dw_ppm, 6)
-        self.assertAlmostEqual(cdp.mol[0].res[0].spin[0].pA, 1-pb, 6)
-        self.assertAlmostEqual(cdp.mol[0].res[0].spin[0].kex, kex, 1)
+        self.assertAlmostEqual(cdp.mol[0].res[0].spin[0].pA, 1-pb, 8)
+        self.assertAlmostEqual(cdp.mol[0].res[0].spin[0].kex, kex, 3)
 
         print("\n# Now print before and after minimisation-\n")
 
@@ -576,18 +572,6 @@
                 m_r2, m_dw, m_pA, m_kex, m_chi2, m_spin_id, m_resi, m_resn = 
mini_results[i]
                 print("GRID %s r2=%2.4f dw=%1.4f pA=%1.4f kex=%3.4f 
chi2=%3.4f spin_id=%s resi=%i resn=%s"%(g_spin_id, g_r2, g_dw, g_pA, g_kex, 
g_chi2, g_spin_id, g_resi, g_resn))
                 print("MIN  %s r2=%2.4f dw=%1.4f pA=%1.4f kex=%3.4f 
chi2=%3.4f spin_id=%s resi=%i resn=%s"%(m_spin_id, m_r2, m_dw, m_pA, m_kex, 
m_chi2, m_spin_id, m_resi, m_resn))
-
-        # Test the parameters which created the data.
-        # This is for the 1H spin.
-        if "r2a" in MODEL_PARAMS[MODEL]:
-            self.assertAlmostEqual(cdp.mol[0].res[0].spin[0].r2a[r20_key], 
R2g, 3)
-            self.assertAlmostEqual(cdp.mol[0].res[0].spin[0].r2b[r20_key], 
R2e, 1)
-        else:
-            self.assertAlmostEqual(cdp.mol[0].res[0].spin[0].r2[r20_key], 
R2g, 4)
-
-        self.assertAlmostEqual(cdp.mol[0].res[0].spin[0].dw, dw_ppm, 6)
-        self.assertAlmostEqual(cdp.mol[0].res[0].spin[0].pA, 1-pb, 6)
-        self.assertAlmostEqual(cdp.mol[0].res[0].spin[0].kex, kex, 1)
 
 
     def test_baldwin_synthetic_full(self):