r18234 - /trunk/generic_fns/mol_res_spin.py -- January 18, 2013 - 18:19

Author: bugman
Date: Fri Jan 18 18:19:03 2013
New Revision: 18234

URL: http://svn.gna.org/viewcvs/relax?rev=18234&view=rev
Log:
Proper bug fix for the spin ID metadata lookup table pruning.

The Mol_res_spin.test_prune_metadata system test now passes.  The previous 
fix of r18232 was not
complete, and it should have been in the spin_id_variants_elim() function 
rather than
metadata_prune().


Modified:
    trunk/generic_fns/mol_res_spin.py

Modified: trunk/generic_fns/mol_res_spin.py
URL: 
http://svn.gna.org/viewcvs/relax/trunk/generic_fns/mol_res_spin.py?rev=18234&r1=18233&r2=18234&view=diff
==============================================================================
--- trunk/generic_fns/mol_res_spin.py (original)
+++ trunk/generic_fns/mol_res_spin.py Fri Jan 18 18:19:03 2013
@@ -1973,10 +1973,6 @@
         # Alias.
         mol = dp.mol[i]
 
-        # The molecule ID is no longer unique, so add it to the list to 
remove.
-        if len(mol.res) or len(mol.res[0].spin):
-            to_remove.append(generate_spin_id(mol_name=mol.name))
-
         # Loop over the residues.
         for j in range(len(mol.res)):
             # Residue skipping.
@@ -1986,11 +1982,6 @@
             # Alias.
             res = mol.res[j]
 
-            # The residue ID is no longer unique, so add it to the list to 
remove.
-            if len(res.spin):
-                to_remove.append(generate_spin_id(mol_name=mol.name, 
res_num=res.num, res_name=res.name))
-                to_remove.append(generate_spin_id(res_num=res.num, 
res_name=res.name))
-
             # Loop over the spins.
             for k in range(len(res.spin)):
                 # Spin skipping.
@@ -2001,7 +1992,7 @@
                 spin = res.spin[k]
 
                 # The list of IDs to remove.
-                to_remove += spin_id_variants_elim(dp=dp, mol_index=i, 
res_index=j, spin_index=k)
+                to_remove = spin_id_variants_elim(dp=dp, mol_index=i, 
res_index=j, spin_index=k)
 
                 # ID removal.
                 for spin_id in to_remove:
@@ -3281,13 +3272,18 @@
     # The spin IDs without spin info.
     if spin_count > 1:
         spin_ids.append(generate_spin_id(mol_name=mol.name, res_num=res.num, 
res_name=res.name))
+        spin_ids.append(generate_spin_id(res_num=res.num, res_name=res.name))
+        spin_ids.append(generate_spin_id(mol_name=mol.name))
 
     # The spin IDs without residue info.
     if res_count > 1:
         spin_ids.append(generate_spin_id(mol_name=mol.name, 
spin_num=spin.num, spin_name=spin.name))
+        spin_ids.append(generate_spin_id(spin_num=spin.num, 
spin_name=spin.name))
+        spin_ids.append(generate_spin_id(mol_name=mol.name))
 
     # The spin IDs without molecule info.
     if mol_count > 1:
+        spin_ids.append(generate_spin_id(res_num=res.num, res_name=res.name))
         spin_ids.append(generate_spin_id(res_num=res.num, res_name=res.name, 
spin_num=spin.num, spin_name=spin.name))
 
     # The spin IDs without spin or residue info.