Resolves unit test failure (previous commits). When a double bond is …

…found and there are no 2D coordinates (e.g. unspecified configuration) then return then return '0' for the configuration value. Signed-off-by: Egon Willighagen <egonw@users.sourceforge.net>
cdk · Aug 5, 2013 · c29a6b4 · c29a6b4
1 parent 1e0cfdb
commit c29a6b4
Showing 1 changed file with 4 additions and 0 deletions.
diff --git a/src/main/org/openscience/cdk/modeling/builder3d/AtomPlacer3D.java b/src/main/org/openscience/cdk/modeling/builder3d/AtomPlacer3D.java
@@ -282,6 +282,7 @@ private int getHybridisationState(IAtom atom1) {
 
 	/**
 	 *  Gets the doubleBondConfiguration2D attribute of the AtomPlacer3D object
+     *  using existing 2D coordinates.
 	 *
 	 *@param  bond           the double bond
 	 *@param  a              coordinates (Point2d) of atom1 connected to bond
@@ -294,6 +295,9 @@ private int getDoubleBondConfiguration2D(IBond bond,Point2d a, Point2d b,Point2d
 		if (bond.getOrder() != IBond.Order.DOUBLE){
 			return 0;
 		}
+        // no 2D coordinates or existing configuration
+        if (a == null || b == null || c == null || d == null)
+            return 0;
 		Point2d cb=new Point2d(c.x-b.x,c.y-b.y);
 		Point2d xT=new Point2d(cb.x-1,cb.y);
 		a.y=a.y-b.y-xT.y;