[Cdk-commits] CVS: cdk/src/org/openscience/cdk/tools ChemModelManipulator.java,1.9,1.10 SetOfReactionsManipulator.java,1.9,1.10

[Egon W. <eg...@us...>]

Update of /cvsroot/cdk/cdk/src/org/openscience/cdk/tools
In directory sc8-pr-cvs1.sourceforge.net:/tmp/cvs-serv4226/src/org/openscience/cdk/tools

Modified Files:
	ChemModelManipulator.java SetOfReactionsManipulator.java 
Log Message:
Added getRelevantReaction() convenience methods

Index: ChemModelManipulator.java
===================================================================
RCS file: /cvsroot/cdk/cdk/src/org/openscience/cdk/tools/ChemModelManipulator.java,v
retrieving revision 1.9
retrieving revision 1.10
diff -u -r1.9 -r1.10
--- ChemModelManipulator.java	12 Feb 2004 10:11:48 -0000	1.9
+++ ChemModelManipulator.java	29 Feb 2004 19:23:52 -0000	1.10
@@ -158,6 +158,15 @@
         // This should never happen.
         return null;
     }
+    
+    public static Reaction getRelevantReaction(ChemModel chemModel, Atom atom) {
+        Reaction reaction = null;
+        if (chemModel.getSetOfReactions() != null) {
+            SetOfReactions reactionSet = chemModel.getSetOfReactions();
+            reaction = SetOfReactionsManipulator.getRelevantReaction(reactionSet, atom);
+        }
+        return reaction;
+    }
 
     /**
      * Returns all the AtomContainer's of a ChemModel.

Index: SetOfReactionsManipulator.java
===================================================================
RCS file: /cvsroot/cdk/cdk/src/org/openscience/cdk/tools/SetOfReactionsManipulator.java,v
retrieving revision 1.9
retrieving revision 1.10
diff -u -r1.9 -r1.10
--- SetOfReactionsManipulator.java	25 Feb 2004 14:06:55 -0000	1.9
+++ SetOfReactionsManipulator.java	29 Feb 2004 19:23:52 -0000	1.10
@@ -99,4 +99,16 @@
             getAllMolecules(set)
         );
     }
+    
+    public static Reaction getRelevantReaction(SetOfReactions set, Atom atom) {
+        Reaction[] reactions = set.getReactions();
+        for (int i=0; i < reactions.length; i++) {
+            Reaction reaction = reactions[i];
+            AtomContainer container = ReactionManipulator.getRelevantAtomContainer(reaction, atom);
+            if (container != null) { // a match!
+                return reaction;
+            }
+        }
+        return null;
+    }
 }