r8209 - /1.3/generic_fns/structure/internal.py -- December 12, 2008 - 11:24

Author: bugman
Date: Fri Dec 12 11:24:10 2008
New Revision: 8209

URL: http://svn.gna.org/viewcvs/relax?rev=8209&view=rev
Log:
Partial bug fix for the lactose N-state model system test.

The bond vector returning function for the internal PDB reader was converting 
the atom_id to
uppercase.  This meant that molecule name corresponding to the file name was 
not matching!


Modified:
    1.3/generic_fns/structure/internal.py

Modified: 1.3/generic_fns/structure/internal.py
URL: 
http://svn.gna.org/viewcvs/relax/1.3/generic_fns/structure/internal.py?rev=8209&r1=8208&r2=8209&view=diff
==============================================================================
--- 1.3/generic_fns/structure/internal.py (original)
+++ 1.3/generic_fns/structure/internal.py Fri Dec 12 11:24:10 2008
@@ -777,8 +777,8 @@
                                     return_warnings are set)
         """
 
-        # Generate the selection object, using upper case to avoid PDB file 
issues.
-        sel_obj = Selection(upper(atom_id))
+        # Generate the selection object.
+        sel_obj = Selection(atom_id)
 
         # Initialise some objects.
         vectors = []
@@ -800,7 +800,7 @@
             # Loop over all atoms.
             for j in xrange(len(struct.atom_name)):
                 # Skip non-matching atoms.
-                if sel_obj and not sel_obj.contains_spin(struct.atom_num[j], 
struct.atom_name[j], struct.res_num[j], struct.res_name[j]):
+                if sel_obj and not sel_obj.contains_spin(struct.atom_num[j], 
struct.atom_name[j], struct.res_num[j], struct.res_name[j], self.name[i]):
                     continue
 
                 # More than one matching atom!