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]:
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