diff --git a/src/test/org/openscience/cdk/smsd/algorithm/vflib/VFLibTest.java b/src/test/org/openscience/cdk/smsd/algorithm/vflib/VFLibTest.java index 5195712b223..5b2d2e8d737 100644 --- a/src/test/org/openscience/cdk/smsd/algorithm/vflib/VFLibTest.java +++ b/src/test/org/openscience/cdk/smsd/algorithm/vflib/VFLibTest.java @@ -28,6 +28,7 @@ import java.util.Map; import junit.framework.Assert; import org.junit.BeforeClass; +import org.junit.Test; import org.openscience.cdk.Bond; import org.openscience.cdk.CDKTestCase; import org.openscience.cdk.DefaultChemObjectBuilder; @@ -68,6 +69,7 @@ public static void setUp() throws CDKException { benzeneQuery = TemplateCompiler.compile(benzene); } + @Test public void testItShouldFindAllMatchCandidatesInTheRootState() { IState state = new VFState(benzeneQuery, benzene); int count = 0; @@ -79,6 +81,7 @@ public void testItShouldFindAllMatchCandidatesInTheRootState() { Assert.assertEquals(benzene.getAtomCount() * benzene.getAtomCount(), count); } + @Test public void testItShoudFindAllMatchCandidatesInThePrimaryState() { IState state = new VFState(benzeneQuery, benzene); VFMatch match = new VFMatch(benzeneQuery.getNode(0), benzene.getAtom(0)); @@ -92,6 +95,7 @@ public void testItShoudFindAllMatchCandidatesInThePrimaryState() { Assert.assertEquals(4, candidates.size()); } + @Test public void testItShouldFindAllMatchCandidatesInTheSecondaryState() { IState state0 = new VFState(benzeneQuery, benzene); VFMatch match0 = new VFMatch(benzeneQuery.getNode(0), benzene.getAtom(0)); @@ -107,6 +111,7 @@ public void testItShouldFindAllMatchCandidatesInTheSecondaryState() { Assert.assertEquals(1, candidates.size()); } + @Test public void testItShouldMapAllAtomsInTheSecondaryState() { IState state0 = new VFState(benzeneQuery, benzene); VFMatch match0 = new VFMatch(benzeneQuery.getNode(0), benzene.getAtom(0)); @@ -121,6 +126,7 @@ public void testItShouldMapAllAtomsInTheSecondaryState() { Assert.assertEquals(benzene.getAtom(1), map.get(benzeneQuery.getNode(1))); } + @Test public void testItShouldFindAllMatchCandidatesFromTheTeriaryState() { IState state0 = new VFState(benzeneQuery, benzene); VFMatch match0 = new VFMatch(benzeneQuery.getNode(0), benzene.getAtom(0)); @@ -138,6 +144,7 @@ public void testItShouldFindAllMatchCandidatesFromTheTeriaryState() { Assert.assertEquals(1, candidates.size()); } + @Test public void testItShouldMapAllAtomsInTheTertiaryState() { IState state0 = new VFState(benzeneQuery, benzene); VFMatch match0 = new VFMatch(benzeneQuery.getNode(0), benzene.getAtom(0)); @@ -154,6 +161,7 @@ public void testItShouldMapAllAtomsInTheTertiaryState() { Assert.assertEquals(benzene.getAtom(2), map.get(benzeneQuery.getNode(2))); } + @Test public void testItShouldReachGoalWhenAllAtomsAreMapped() { IState state0 = new VFState(benzeneQuery, benzene); VFMatch match0 = new VFMatch(benzeneQuery.getNode(0), benzene.getAtom(0)); @@ -175,6 +183,7 @@ public void testItShouldReachGoalWhenAllAtomsAreMapped() { Assert.assertTrue(state6.isGoal()); } + @Test public void testItShouldHaveANextCandidateInTheSecondaryState() { IState state = new VFState(benzeneQuery, benzene); VFMatch match = new VFMatch(benzeneQuery.getNode(0), benzene.getAtom(0)); @@ -182,6 +191,7 @@ public void testItShouldHaveANextCandidateInTheSecondaryState() { Assert.assertTrue(nextState.hasNextCandidate()); } + @Test public void testItShouldMatchHexaneToHexane() { IMapper mapper = new VFMapper(hexaneQuery); Assert.assertTrue(mapper.hasMap(hexane)); @@ -190,11 +200,13 @@ public void testItShouldMatchHexaneToHexane() { /** * */ + @Test public void testItShouldMatchHexaneToHexaneWhenUsingMolecule() { IMapper mapper = new VFMapper(hexane); Assert.assertTrue(mapper.hasMap(hexane)); } + @Test public void testItShouldFindTwoMapsFromHexaneToHexane() { IMapper mapper = new VFMapper(hexaneQuery); List> maps = mapper.getMaps(hexane); @@ -203,17 +215,17 @@ public void testItShouldFindTwoMapsFromHexaneToHexane() { public static IMolecule createHexane() throws CDKException { IMolecule result = DefaultChemObjectBuilder.getInstance().newInstance(IMolecule.class); - IAtom c1 = DefaultChemObjectBuilder.getInstance().newInstance(IAtom.class,"C"); + IAtom c1 = DefaultChemObjectBuilder.getInstance().newInstance(IAtom.class, "C"); c1.setID("1"); - IAtom c2 = DefaultChemObjectBuilder.getInstance().newInstance(IAtom.class,"C"); + IAtom c2 = DefaultChemObjectBuilder.getInstance().newInstance(IAtom.class, "C"); c2.setID("2"); - IAtom c3 = DefaultChemObjectBuilder.getInstance().newInstance(IAtom.class,"C"); + IAtom c3 = DefaultChemObjectBuilder.getInstance().newInstance(IAtom.class, "C"); c3.setID("3"); - IAtom c4 = DefaultChemObjectBuilder.getInstance().newInstance(IAtom.class,"C"); + IAtom c4 = DefaultChemObjectBuilder.getInstance().newInstance(IAtom.class, "C"); c4.setID("4"); - IAtom c5 = DefaultChemObjectBuilder.getInstance().newInstance(IAtom.class,"C"); + IAtom c5 = DefaultChemObjectBuilder.getInstance().newInstance(IAtom.class, "C"); c5.setID("5"); - IAtom c6 = DefaultChemObjectBuilder.getInstance().newInstance(IAtom.class,"C"); + IAtom c6 = DefaultChemObjectBuilder.getInstance().newInstance(IAtom.class, "C"); c6.setID("6"); result.addAtom(c1); @@ -244,17 +256,17 @@ public static IMolecule createHexane() throws CDKException { public static IMolecule createBenzene() throws CDKException { IMolecule result = DefaultChemObjectBuilder.getInstance().newInstance(IMolecule.class); - IAtom c1 = DefaultChemObjectBuilder.getInstance().newInstance(IAtom.class,"C"); + IAtom c1 = DefaultChemObjectBuilder.getInstance().newInstance(IAtom.class, "C"); c1.setID("1"); - IAtom c2 = DefaultChemObjectBuilder.getInstance().newInstance(IAtom.class,"C"); + IAtom c2 = DefaultChemObjectBuilder.getInstance().newInstance(IAtom.class, "C"); c2.setID("2"); - IAtom c3 = DefaultChemObjectBuilder.getInstance().newInstance(IAtom.class,"C"); + IAtom c3 = DefaultChemObjectBuilder.getInstance().newInstance(IAtom.class, "C"); c3.setID("3"); - IAtom c4 = DefaultChemObjectBuilder.getInstance().newInstance(IAtom.class,"C"); + IAtom c4 = DefaultChemObjectBuilder.getInstance().newInstance(IAtom.class, "C"); c4.setID("4"); - IAtom c5 = DefaultChemObjectBuilder.getInstance().newInstance(IAtom.class,"C"); + IAtom c5 = DefaultChemObjectBuilder.getInstance().newInstance(IAtom.class, "C"); c5.setID("5"); - IAtom c6 = DefaultChemObjectBuilder.getInstance().newInstance(IAtom.class,"C"); + IAtom c6 = DefaultChemObjectBuilder.getInstance().newInstance(IAtom.class, "C"); c6.setID("6"); result.addAtom(c1);