[Cdk-commits] CVS: cdk/src/org/openscience/cdk/ringsearch SSSRFinder.java,1.37,1.38 AllRingsFinder.java,1.34,1.35 FiguerasSSSRFinder.java,1.17,1.18

[Christoph S. <ste...@us...>]

Update of /cvsroot/cdk/cdk/src/org/openscience/cdk/ringsearch
In directory sc8-pr-cvs1.sourceforge.net:/tmp/cvs-serv30552/src/org/openscience/cdk/ringsearch

Modified Files:
	SSSRFinder.java AllRingsFinder.java FiguerasSSSRFinder.java 
Log Message:
Added a method to all Ring Finders to add the detected ring set to the respective AtomContainer as a property. 
The relevant variables have been added to CDKConstants.

Index: SSSRFinder.java
===================================================================
RCS file: /cvsroot/cdk/cdk/src/org/openscience/cdk/ringsearch/SSSRFinder.java,v
retrieving revision 1.37
retrieving revision 1.38
diff -u -r1.37 -r1.38
--- SSSRFinder.java	19 Jan 2006 10:01:32 -0000	1.37
+++ SSSRFinder.java	11 Feb 2006 15:17:08 -0000	1.38
@@ -34,11 +34,12 @@
 import java.util.List;
 
 import org._3pq.jgrapht.UndirectedGraph;
+import org.openscience.cdk.CDKConstants;
+import org.openscience.cdk.graph.MoleculeGraphs;
 import org.openscience.cdk.interfaces.IAtom;
 import org.openscience.cdk.interfaces.IAtomContainer;
 import org.openscience.cdk.interfaces.IRing;
 import org.openscience.cdk.interfaces.IRingSet;
-import org.openscience.cdk.graph.MoleculeGraphs;
 import org.openscience.cdk.ringsearch.cyclebasis.CycleBasis;
 import org.openscience.cdk.ringsearch.cyclebasis.SimpleCycle;
 
@@ -94,7 +95,8 @@
 		if (atomContainer==null) {
 			return null;
 		}
-		
+		IRingSet ringSet = toRingSet(atomContainer, cycleBasis().cycles());
+		atomContainer.setProperty(CDKConstants.SMALLEST_RINGS, ringSet);
 		return toRingSet(atomContainer, cycleBasis().cycles());	  
 
 	}
@@ -110,6 +112,8 @@
 		if (atomContainer==null) {
 			return null;
 		}
+		IRingSet ringSet = toRingSet(atomContainer, cycleBasis().cycles());
+		atomContainer.setProperty(CDKConstants.ESSENTIAL_RINGS, ringSet);
 		
 		return toRingSet(atomContainer, cycleBasis().essentialCycles());	  
 
@@ -127,6 +131,9 @@
 			return null;
 		}
 		
+		IRingSet ringSet = toRingSet(atomContainer, cycleBasis().cycles());
+		atomContainer.setProperty(CDKConstants.RELEVANT_RINGS, ringSet);
+
 		return toRingSet(atomContainer, cycleBasis().relevantCycles().keySet());	  
 
 	}

Index: AllRingsFinder.java
===================================================================
RCS file: /cvsroot/cdk/cdk/src/org/openscience/cdk/ringsearch/AllRingsFinder.java,v
retrieving revision 1.34
retrieving revision 1.35
diff -u -r1.34 -r1.35
--- AllRingsFinder.java	2 Feb 2006 21:53:06 -0000	1.34
+++ AllRingsFinder.java	11 Feb 2006 15:17:08 -0000	1.35
@@ -32,13 +32,14 @@
 import java.util.Enumeration;
 import java.util.Vector;
 
+import org.openscience.cdk.CDKConstants;
+import org.openscience.cdk.exception.CDKException;
+import org.openscience.cdk.graph.SpanningTree;
 import org.openscience.cdk.interfaces.IAtom;
 import org.openscience.cdk.interfaces.IAtomContainer;
 import org.openscience.cdk.interfaces.IBond;
 import org.openscience.cdk.interfaces.IRing;
 import org.openscience.cdk.interfaces.IRingSet;
-import org.openscience.cdk.exception.CDKException;
-import org.openscience.cdk.graph.SpanningTree;
 
 /**
  *  Finds the Set of all Rings. This is an implementation of the algorithm
@@ -141,6 +142,7 @@
 		{
 			doSearch(ac, pathes, ringSet);
 		}
+		atomContainer.setProperty(CDKConstants.ALL_RINGS, ringSet);
 		return ringSet;
 	}
 

Index: FiguerasSSSRFinder.java
===================================================================
RCS file: /cvsroot/cdk/cdk/src/org/openscience/cdk/ringsearch/FiguerasSSSRFinder.java,v
retrieving revision 1.17
retrieving revision 1.18
diff -u -r1.17 -r1.18
--- FiguerasSSSRFinder.java	18 Jan 2006 21:46:36 -0000	1.17
+++ FiguerasSSSRFinder.java	11 Feb 2006 15:17:08 -0000	1.18
@@ -31,10 +31,11 @@
 import java.util.Vector;
 
 import org.openscience.cdk.Atom;
-import org.openscience.cdk.interfaces.IBond;
+import org.openscience.cdk.CDKConstants;
 import org.openscience.cdk.Molecule;
 import org.openscience.cdk.Ring;
 import org.openscience.cdk.RingSet;
+import org.openscience.cdk.interfaces.IBond;
 import org.openscience.cdk.tools.LoggingTool;
 
 /**
@@ -189,6 +190,7 @@
 		logger.debug("fullSet.size(): " + fullSet.size());				
 		logger.debug("trimSet.size(): " + trimSet.size());		
 		logger.debug("trimCounter: " + trimCounter);
+		molecule.setProperty(CDKConstants.SMALLEST_RINGS, sssr);
 	return sssr;	  
 	}