Improved warning message when a compound without a 3D structure is pr…

…ovided. Change-Id: If4a0a6427a9d71e76f59eaeea6205468899d5d6f Signed-off-by: Egon Willighagen <egonw@users.sourceforge.net>
cdk · Dec 21, 2014 · 0d166ea · 0d166ea
1 parent 772d55a
commit 0d166ea
Showing 1 changed file with 6 additions and 0 deletions.
diff --git a/...or/qsarmolecular/src/main/java/org/openscience/cdk/geometry/surface/NumericalSurface.java b/...or/qsarmolecular/src/main/java/org/openscience/cdk/geometry/surface/NumericalSurface.java
@@ -103,6 +103,12 @@ public NumericalSurface(IAtomContainer atomContainer, double solventRadius, int
      */
     public void calculateSurface() {
 
+        // invariants
+        for (IAtom atom : atoms) {
+            if (atom.getPoint3d() == null)
+                throw new IllegalArgumentException("One or more atoms had no 3D coordinate set");
+        }                
+
         // get r_f and geometric center
         Point3d cp = new Point3d(0, 0, 0);
         double maxRadius = 0;