r23475 - /trunk/lib/structure/internal/object.py -- May 27, 2014 - 17:08

Author: bugman
Date: Tue May 27 17:08:55 2014
New Revision: 23475

URL: http://svn.gna.org/viewcvs/relax?rev=23475&view=rev
Log:
Fix for the heterogen section of the internal structural object write_pdb() 
method.

A number of checks were performed to see if the PDB heterogen records were 
the same for all
structures, but this is meaningless as the structures can of course be 
different.


Modified:
    trunk/lib/structure/internal/object.py

Modified: trunk/lib/structure/internal/object.py
URL: 
http://svn.gna.org/viewcvs/relax/trunk/lib/structure/internal/object.py?rev=23475&r1=23474&r2=23475&view=diff
==============================================================================
--- trunk/lib/structure/internal/object.py      (original)
+++ trunk/lib/structure/internal/object.py      Tue May 27 17:08:55 2014
@@ -2527,14 +2527,6 @@
                     if het_data_coll[j][2] != het_data[index][i][2]:
                         continue
 
-                    # Sanity checks.
-                    if het_data_coll[j][1] != het_data[index][i][1]:
-                        raise RelaxError("The " + 
repr(het_data[index][i][1]) + " residue name of hetrogen " + 
repr(het_data[index][i][0]) + " " + het_data[index][i][1] + " of structure " 
+ repr(index) + " does not match the " + repr(het_data_coll[j][1]) + " name 
of the previous structures.")
-                    elif het_data_coll[j][3] != het_data[index][i][3]:
-                        raise RelaxError("The " + 
repr(het_data[index][i][3]) + " atoms of hetrogen " + 
repr(het_data_coll[j][0]) + " " + het_data_coll[j][1] + " of structure " + 
repr(index) + " does not match the " + repr(het_data_coll[j][3]) + " of the 
previous structures.")
-                    elif het_data_coll[j][4] != het_data[index][i][4]:
-                        raise RelaxError("The atom counts " + 
repr(het_data[index][i][4]) +  " for the hetrogen residue " + 
repr(het_data_coll[j][0]) + " " + het_data_coll[j][1] + " of structure " + 
repr(index) + " do not match the counts " + repr(het_data_coll[j][4]) + " of 
the previous structures.")
-
                     # Change the flag.
                     found = True