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Added a unit test that sets electron counts when a bond order is set
Signed-off-by: Rajarshi  Guha <rajarshi.guha@gmail.com>
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egonw authored and rajarshi committed May 18, 2012
1 parent 4494af4 commit 1faf986
Showing 1 changed file with 25 additions and 0 deletions.
25 changes: 25 additions & 0 deletions src/test/org/openscience/cdk/interfaces/AbstractBondTest.java
Expand Up @@ -243,6 +243,30 @@ public void testSetOrder_IBond_Order() {
Assert.assertEquals(IBond.Order.SINGLE, b.getOrder());
}

@Test
public void testSetOrder_electronCounts() {
IBond b = (IBond)newChemObject();
IAtom c = b.getBuilder().newInstance(IAtom.class,"C");
IAtom o = b.getBuilder().newInstance(IAtom.class,"C");

b.setAtom(c, 0); b.setAtom(o, 1); b.setOrder(Order.SINGLE);
Assert.assertNotNull(b.getElectronCount());
Assert.assertEquals(2, b.getElectronCount().intValue());

b.setAtom(c, 0); b.setAtom(o, 1); b.setOrder(Order.DOUBLE);
Assert.assertNotNull(b.getElectronCount());
Assert.assertEquals(4, b.getElectronCount().intValue());

b.setAtom(c, 0); b.setAtom(o, 1); b.setOrder(Order.TRIPLE);
Assert.assertNotNull(b.getElectronCount());
Assert.assertEquals(6, b.getElectronCount().intValue());

// OK, a bit hypothetical
b.setAtom(c, 0); b.setAtom(o, 1); b.setOrder(Order.QUADRUPLE);
Assert.assertNotNull(b.getElectronCount());
Assert.assertEquals(8, b.getElectronCount().intValue());
}

@Test
public void testSetStereo_IBond_Stereo() {
IBond b = (IBond)newChemObject();
Expand Down Expand Up @@ -470,4 +494,5 @@ public void testMultiCenterIsConnectedTo() {
Assert.assertTrue(bond1.isConnectedTo(bond3));
Assert.assertFalse(bond4.isConnectedTo(bond1));
}

}

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