r27105 - /trunk/lib/structure/internal/object.py -- December 12, 2014 - 11:41

Author: bugman
Date: Fri Dec 12 11:41:11 2014
New Revision: 27105

URL: http://svn.gna.org/viewcvs/relax?rev=27105&view=rev
Log:
Changes for water in the PDB file created by the structure.write_pdb user 
function.

The waters with the residue name 'HOH' are no longer output to HET records.


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=27105&r1=27104&r2=27105&view=diff
==============================================================================
--- trunk/lib/structure/internal/object.py      (original)
+++ trunk/lib/structure/internal/object.py      Fri Dec 12 11:41:11 2014
@@ -2666,6 +2666,10 @@
                 if mol.pdb_record[i] != 'HETATM' or mol.res_name[i] == None:
                     continue
 
+                # Skip waters.
+                if mol.res_name[i] == 'HOH':
+                    continue
+
                 # If the residue is not already stored initialise a new 
het_data element.
                 # (residue number, residue name, chain ID, number of atoms, 
atom count array).
                 if not het_data[index] or not mol.res_num[i] == 
het_data[index][-1][0]: