r17136 - /branches/interatomic/test_suite/system_tests/bmrb.py -- July 02, 2012 - 20:30

Author: bugman
Date: Mon Jul  2 20:30:54 2012
New Revision: 17136

URL: http://svn.gna.org/viewcvs/relax?rev=17136&view=rev
Log:
Fixes for the BMRB system tests for the interatomic data design.


Modified:
    branches/interatomic/test_suite/system_tests/bmrb.py

Modified: branches/interatomic/test_suite/system_tests/bmrb.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/interatomic/test_suite/system_tests/bmrb.py?rev=17136&r1=17135&r2=17136&view=diff
==============================================================================
--- branches/interatomic/test_suite/system_tests/bmrb.py (original)
+++ branches/interatomic/test_suite/system_tests/bmrb.py Mon Jul  2 20:30:54 
2012
@@ -68,7 +68,7 @@
         print("\n\nComparing data pipe contents:")
 
         # Blacklists (data that is not restored, and relaxation data which 
has been reordered and will be checked in data_ri_comp()).
-        blacklist_spin = ['attached_proton', 'fixed', 'nucleus', 
'proton_type', 'relax_sim_data', 'select', 'xh_vect'] + ['r_err', 'csa_err'] 
+ ['chi2_sim', 'f_count', 'g_count', 'h_count', 'iter', 'warning'] + ['frq', 
'frq_labels', 'noe_r1_table', 'remap_table', 'ri_labels', 'relax_data', 
'relax_error']
+        blacklist_spin = ['attached_proton', 'fixed', 'nucleus', 
'proton_type', 'relax_sim_data', 'select', 'xh_vect'] + ['r_err', 'csa_err'] 
+ ['chi2_sim', 'f_count', 'g_count', 'h_count', 'iter', 'warning'] + ['frq', 
'frq_labels', 'noe_r1_table', 'remap_table', 'ri_labels', 'relax_data', 
'relax_error'] + ['_spin_index']
         if version == '3.0':
             blacklist_spin = blacklist_spin + ['r', 'local_tm', 
'local_tm_err']
         blacklist_diff = []
@@ -99,10 +99,18 @@
                     if not old_pipe.mol[i].res[j].spin[k].select:
                         continue
 
+                    # Swap the spin indices for the N, H, NE1 and HE1 spins 
of residue 9.
+                    k_new = k
+                    if i == 0 and j == 0:
+                        if k == 1:
+                            k_new = 2
+                        elif k == 2:
+                            k_new = 1
+
                     # Check the containers.
-                    self.data_cont_comp(label='Spin', 
cont_old=old_pipe.mol[i].res[j].spin[k], 
cont_new=new_pipe.mol[i].res[j].spin[k], blacklist=blacklist_spin)
+                    self.data_cont_comp(label='Spin', 
cont_old=old_pipe.mol[i].res[j].spin[k], 
cont_new=new_pipe.mol[i].res[j].spin[k_new], blacklist=blacklist_spin)
                     if hasattr(old_pipe.mol[i].res[j].spin[k], 'ri_labels'):
-                        
self.data_ri_comp_spin(cont_old=old_pipe.mol[i].res[j].spin[k], 
cont_new=new_pipe.mol[i].res[j].spin[k])
+                        
self.data_ri_comp_spin(cont_old=old_pipe.mol[i].res[j].spin[k], 
cont_new=new_pipe.mol[i].res[j].spin[k_new])
 
         # The diffusion tensor.
         if version != '3.0':