@@ -91,6 +91,26 @@ public class Molecules return result; } + + public static Molecule createCyclohexane() + { + Molecule result = new DefaultMolecule(); + Atom c0 = result.addAtom("C"); + Atom c1 = result.addAtom("C"); + Atom c2 = result.addAtom("C"); + Atom c3 = result.addAtom("C"); + Atom c4 = result.addAtom("C"); + Atom c5 = result.addAtom("C"); + + result.connect(c0, c1, 1); + result.connect(c1, c2, 1); + result.connect(c2, c3, 1); + result.connect(c3, c4, 1); + result.connect(c4, c5, 1); + result.connect(c5, c0, 1); + + return result; + } public static Molecule createBenzene() { src/com/metamolecular/mx/io/Molecules.java @@ -20,12 +20,14 @@ public class PathFinderTest extends TestCase { private Molecule hexane; private Molecule acetone; + private Molecule cyclohexane; @Override protected void setUp() throws Exception { hexane = Molecules.createHexane(); acetone = Molecules.createAcetone(); + cyclohexane = Molecules.createCyclohexane(); } public void testItShouldFindOneHexanePathsStartingFromPrimaryCarbon() @@ -79,23 +81,53 @@ public class PathFinderTest extends TestCase assertEquals(3, paths.size()); List<Atom> test = new ArrayList<Atom>(); - + test.add(acetone.getAtom(1)); test.add(acetone.getAtom(0)); - + assertTrue(paths.contains(test)); - + test.clear(); test.add(acetone.getAtom(1)); test.add(acetone.getAtom(2)); - + assertTrue(paths.contains(test)); - + test.clear(); - + test.add(acetone.getAtom(1)); test.add(acetone.getAtom(3)); - + + assertTrue(paths.contains(test)); + } + + public void testItShouldFindTwoCyclohexanePaths() + { + PathFinder finder = new PathFinder(); + List<List<Atom>> paths = finder.findAllPaths(cyclohexane.getAtom(0)); + + assertEquals(2, paths.size()); + + List<Atom> test = new ArrayList<Atom>(); + + test.add(cyclohexane.getAtom(0)); + test.add(cyclohexane.getAtom(1)); + test.add(cyclohexane.getAtom(2)); + test.add(cyclohexane.getAtom(3)); + test.add(cyclohexane.getAtom(4)); + test.add(cyclohexane.getAtom(5)); + + assertTrue(paths.contains(test)); + + test.clear(); + + test.add(cyclohexane.getAtom(0)); + test.add(cyclohexane.getAtom(5)); + test.add(cyclohexane.getAtom(4)); + test.add(cyclohexane.getAtom(3)); + test.add(cyclohexane.getAtom(2)); + test.add(cyclohexane.getAtom(1)); + assertTrue(paths.contains(test)); } } src/com/metamolecular/mx/test/PathFinderTest.java a7e44dc5514ecadcfb3393c78601722b7c6873d0 Rich Apodaca rapodaca@metamolecular.com http://github.com/rapodaca/mx/commit/ae2f4e4de0084c62e00780bdbfbfa30c4c9384d8 ae2f4e4de0084c62e00780bdbfbfa30c4c9384d8 2008-11-25T17:53:48-08:00 2008-11-25T17:53:48-08:00 test that pathfinder finds two cyclohexane paths 2a32fdf0607c8a9187a0bd6bf4948c6b0ff33bc2 Rich Apodaca rapodaca@metamolecular.com