r26144 - /trunk/test_suite/system_tests/relax_disp.py -- October 03, 2014 - 18:30

Author: tlinnet
Date: Fri Oct  3 18:30:36 2014
New Revision: 26144

URL: http://svn.gna.org/viewcvs/relax?rev=26144&view=rev
Log:
Added systemtest Relax_disp.test_bmrb_sub_cpmg() to try calling the bmrb 
functions in relax.

task #7858 (https://gna.org/task/?7858): Make it possible to submit CPMG 
experiments for BMRB

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=26144&r1=26143&r2=26144&view=diff
==============================================================================
--- trunk/test_suite/system_tests/relax_disp.py (original)
+++ trunk/test_suite/system_tests/relax_disp.py Fri Oct  3 18:30:36 2014
@@ -1223,6 +1223,43 @@
         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, 2)
+
+
+    def test_bmrb_sub_cpmg(self):
+        """U{Task #7858: <https://gna.org/task/?7858>} Make it possible to 
submit CPMG experiments for BMRB.
+        This uses CPMG data from:
+
+            Webb H, Tynan-Connolly BM, Lee GM, Farrell D, O'Meara F, 
Soendergaard CR, Teilum K, Hewage C, McIntosh LP, Nielsen JE
+            Remeasuring HEWL pK(a) values by NMR spectroscopy: methods, 
analysis, accuracy, and implications for theoretical pK(a) calculations.
+            (2011), Proteins: Struct, Funct, Bioinf 79(3):685-702, DOI 
10.1002/prot.22886
+        """
+
+        # Define path to data 
+        prev_data_path = status.install_path + 
sep+'test_suite'+sep+'shared_data'+sep+'dispersion'+sep+'HWebb_KTeilum_Proteins_Struct_Funct_Bioinf_2011'
+
+        # Read data.
+        self.interpreter.results.read(prev_data_path + sep + 
'FT_-_CR72_-_min_-_128_-_free_spins')
+
+        # Set element
+        self.interpreter.spin.element(element='N', spin_id=':*@N', 
force=False)
+        #self.interpreter.spin.isotope(isotope='15N', spin_id=':*@N', 
force=False)
+        # Rename molecule from None to 'HEWL'
+        self.interpreter.molecule.name(mol_id=None, name='HEWL', force=True)
+        self.interpreter.molecule.type(mol_id='#HEWL', type='protein', 
force=False)
+
+        for cur_spin, mol_name, resi, resn, spin_id in 
spin_loop(full_info=True, return_id=True, skip_desel=True):
+            print(spin_id)
+            if resn == 'C':
+                print(resi, resn)
+
+        # Select the thiol state of the system.
+        # 'all disulfide bound', 'all free', 'all other bound', 'disulfide 
and other bound', 'free and disulfide bound', 'free and other bound', 'free 
disulfide and other bound', 'not available', 'not present', 'not reported', 
'unknown'
+        self.interpreter.bmrb.thiol_state(state='not reported')
+
+        # relax_data.temp_calibration(ri_id=None, method=None)
+
+        # Call display of bmrb.
+        self.interpreter.bmrb.display()
 
 
     def test_bug_21081_disp_cluster_fail(self):