r21051 - /trunk/data_store/mol_res_spin.py -- October 10, 2013 - 14:21

Author: bugman
Date: Thu Oct 10 14:21:49 2013
New Revision: 21051

URL: http://svn.gna.org/viewcvs/relax?rev=21051&view=rev
Log:
Fix for bug #21187 - the corrupted PDB issue with protons atom numbers of 
zero.

The bug at https://gna.org/bugs/?21187 was reported by Martin Ballaschk 
(https://gna.org/users/mab).

The fix was to allow for spin containers in the relax data store to have the 
same atom number, as
long as the atom names are different.  Note - this may cause problems in the 
future so a better
solution might have to be found.


Modified:
    trunk/data_store/mol_res_spin.py

Modified: trunk/data_store/mol_res_spin.py
URL: 
http://svn.gna.org/viewcvs/relax/trunk/data_store/mol_res_spin.py?rev=21051&r1=21050&r2=21051&view=diff
==============================================================================
--- trunk/data_store/mol_res_spin.py (original)
+++ trunk/data_store/mol_res_spin.py Thu Oct 10 14:21:49 2013
@@ -245,14 +245,13 @@
             # Test if the spin number (or name if unnumbered) already exists.
             for i in range(len(self)):
                 # Spin number has been supplied.
-                if spin_num != None:
-                    if self[i].num == spin_num:
-                        raise RelaxError("The spin number '%s' already 
exists." % spin_num)
+                if spin_num != None and spin_name != None:
+                    if self[i].num == spin_num and self[i].name == spin_name:
+                        raise RelaxError("The spin with name '%s' and number 
'%s' already exists." % (spin_name, spin_num))
 
                 # No spin numbers.
-                else:
-                    if self[i].name == spin_name:
-                        raise RelaxError("The unnumbered spin name '%s' 
already exists." % spin_name)
+                if spin_num == None and  self[i].name == spin_name:
+                    raise RelaxError("The unnumbered spin name '%s' already 
exists." % spin_name)
 
             # Append a new SpinContainer.
             self.append(SpinContainer(spin_name, spin_num, select))