Added unit test and annotation for moment generation (3D Similarity)

Signed-off-by: Egon Willighagen <egonw@users.sourceforge.net>
cdk · Jan 30, 2013 · d527061 · d527061
1 parent f4b625f
commit d527061
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diff --git a/src/main/org/openscience/cdk/similarity/DistanceMoment.java b/src/main/org/openscience/cdk/similarity/DistanceMoment.java
@@ -88,6 +88,7 @@ private static float mu3(double[] x, double mean, double sigma) {
      * @return A 12 element array containing the descriptors.
      * @throws CDKException if there are no 3D coordinates
      */
+    @TestMethod("testGenerateMoments")
     public static float[] generateMoments(IAtomContainer atomContainer) throws CDKException {
         // lets check if we have 3D coordinates
         Iterator<IAtom> atoms;

diff --git a/src/test/org/openscience/cdk/similarity/DistanceMomentTest.java b/src/test/org/openscience/cdk/similarity/DistanceMomentTest.java
@@ -2,6 +2,7 @@
 
 import java.io.IOException;
 import java.io.InputStream;
+import java.util.Arrays;
 import java.util.List;
 
 import org.junit.Assert;
@@ -38,6 +39,22 @@ public void test3DSim1() throws Exception {
         Assert.assertEquals(1.0000, sim, 0.00001);
     }
 
+    @Test
+    public void testGenerateMoments() throws Exception {
+        String filename = "data/mdl/sim3d1.sdf";
+        IAtomContainer ac = loadMolecule(filename);
+        float[] expected = new float[]{ 3.710034f,   1.780116f,   0.26535583f, 3.7945938f,
+                                        2.2801101f,  0.20164771f, 7.1209f,     9.234152f,
+                                       -0.49032924f, 6.6067924f,  8.89391f,   -0.048539735f};
+        float[] actual = DistanceMoment.generateMoments(ac);
+
+        // no assertArrayEquals for junit 4.5
+        for(int i = 0; i < expected.length; i++){
+            Assert.assertEquals(expected[i], actual[i], 0.000001);
+        }
+
+    }
+
     @Test
     public void test3DSim2() throws Exception {
         IAtomContainer ac1 = loadMolecule("data/mdl/sim3d1.sdf");